From f2963ab3b490291dd977cc55a915f6c586963478 Mon Sep 17 00:00:00 2001 From: Gernot Bauer Date: Fri, 6 Oct 2023 13:22:05 +0200 Subject: [PATCH] Added parameter file from Esper et al (#190) * Added parameter file from Esper et al * Update parameters/pcsaft/README.md Co-authored-by: Philipp Rehner <69816385+prehner@users.noreply.github.com> --------- Co-authored-by: Philipp Rehner <69816385+prehner@users.noreply.github.com> --- parameters/pcsaft/README.md | 1 + parameters/pcsaft/esper2023.json | 29611 +++++++++++++++++++++++++++++ parameters/pcsaft/literature.bib | 12 + 3 files changed, 29624 insertions(+) create mode 100644 parameters/pcsaft/esper2023.json diff --git a/parameters/pcsaft/README.md b/parameters/pcsaft/README.md index b2f54de04..9370e54e1 100644 --- a/parameters/pcsaft/README.md +++ b/parameters/pcsaft/README.md @@ -26,6 +26,7 @@ The files named according to the pattern `NameYear.json` correspond to published [`loetgeringlin2018.json`](loetgeringlin2018.json) | 146 components including viscosity parameters | [🔗](https://doi.org/10.1021/acs.iecr.7b04871) [`rehner2020.json`](rehner2020.json) | water and alcohols with surface tension data included in the regression | [🔗](https://doi.org/10.1021/acs.jced.0c00684) [`eller2022.json`](eller2022.json) | hydrogen used in subsurface storage | [🔗](https://doi.org/10.1029/2021WR030885) +[`esper2023.json`](esper2023.json) | 1842 non-associating, associating and polar substances | [🔗](https://doi.org/10.1021/acs.iecr.3c02255) ## Group-Contribution Parameters diff --git a/parameters/pcsaft/esper2023.json b/parameters/pcsaft/esper2023.json new file mode 100644 index 000000000..401a93e98 --- /dev/null +++ b/parameters/pcsaft/esper2023.json @@ -0,0 +1,29611 @@ +[ + { + "identifier": { + "cas": "111512-60-8", + "name": "(z)-1-chloro-2,3,3,3-tetrafluoropropene", + "iupac_name": "(z)-1-chloro-2,3,3,3-tetrafluoroprop-1-ene", + "smiles": "F/C(=C\\Cl)C(F)(F)F", + "inchi": "InChI=1S/C3HClF4/c4-1-2(5)3(6,7)8/h1H/b2-1-" + }, + "molarweight": 147.97, + "model_record": { + "m": 3.57688, + "sigma": 3.2949, + "epsilon_k": 185.33693 + } + }, + { + "identifier": { + "cas": "2696-92-6", + "name": "nitrosylchloride", + "iupac_name": "nitrosyl chloride", + "smiles": "O=NCl", + "inchi": "InChI=1S/ClNO/c1-2-3" + }, + "molarweight": 64.967, + "model_record": { + "m": 2.17312, + "sigma": 3.03043, + "epsilon_k": 228.82851, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "583-60-8", + "name": "2-methylcyclohexanone", + "iupac_name": "2-methylcyclohexan-1-one", + "smiles": "CC1CCCCC1=O", + "inchi": "InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3" + }, + "molarweight": 112.089, + "model_record": { + "m": 3.18533, + "sigma": 3.75132, + "epsilon_k": 303.61665 + } + }, + { + "identifier": { + "cas": "307-70-0", + "name": "1,1,11-trihydroperfluoro-1-undecanol", + "iupac_name": "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecan-1-ol", + "smiles": "OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F", + "inchi": "InChI=1S/C11H4F20O/c12-2(13)4(16,17)6(20,21)8(24,25)10(28,29)11(30,31)9(26,27)7(22,23)5(18,19)3(14,15)1-32/h2,32H,1H2" + }, + "molarweight": 531.994, + "model_record": { + "m": 6.5728, + "sigma": 3.90905, + "epsilon_k": 226.28682, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3847.71083, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "632-22-4", + "name": "1,1,3,3-tetramethyl urea", + "iupac_name": "1,1,3,3-tetramethylurea", + "smiles": "CN(C)C(=O)N(C)C", + "inchi": "InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3" + }, + "molarweight": 116.095, + "model_record": { + "m": 4.08678, + "sigma": 3.43195, + "epsilon_k": 274.05667 + } + }, + { + "identifier": { + "cas": "75-63-8", + "name": "trifluorobromomethane [r13b1]", + "iupac_name": "bromo(trifluoro)methane", + "smiles": "FC(F)(F)Br", + "inchi": "InChI=1S/CBrF3/c2-1(3,4)5" + }, + "molarweight": 147.914, + "model_record": { + "m": 2.1497, + "sigma": 3.50014, + "epsilon_k": 185.06937 + } + }, + { + "identifier": { + "cas": "7440-63-3", + "name": "xenon", + "iupac_name": "xenon", + "smiles": "[Xe]", + "inchi": "InChI=1S/Xe" + }, + "molarweight": 131.904, + "model_record": { + "m": 1.0, + "sigma": 3.92664, + "epsilon_k": 227.69922 + } + }, + { + "identifier": { + "cas": "100-53-8", + "name": "benzenemethanethiol ", + "iupac_name": "phenylmethanethiol", + "smiles": "SCc1ccccc1", + "inchi": "InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" + }, + "molarweight": 124.035, + "model_record": { + "m": 3.63644, + "sigma": 3.53107, + "epsilon_k": 223.56689, + "kappa_ab": 0.65233, + "epsilon_k_ab": 2046.30878, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1560-93-6", + "name": "2-methylpentadecane", + "iupac_name": "2-methylpentadecane", + "smiles": "CCCCCCCCCCCCCC(C)C", + "inchi": "InChI=1S/C16H34/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h16H,4-15H2,1-3H3" + }, + "molarweight": 226.266, + "model_record": { + "m": 6.38597, + "sigma": 3.99475, + "epsilon_k": 257.19315 + } + }, + { + "identifier": { + "cas": "2550-26-7", + "name": "4-phenyl-2-butanone", + "iupac_name": "4-phenylbutan-2-one", + "smiles": "CC(=O)CCc1ccccc1", + "inchi": "InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3" + }, + "molarweight": 148.089, + "model_record": { + "m": 4.75545, + "sigma": 3.53464, + "epsilon_k": 283.58379 + } + }, + { + "identifier": { + "cas": "591-68-4", + "name": "butyl valerate", + "iupac_name": "butyl pentanoate", + "smiles": "CCCCOC(=O)CCCC", + "inchi": "InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3" + }, + "molarweight": 158.131, + "model_record": { + "m": 4.78442, + "sigma": 3.60838, + "epsilon_k": 251.73502 + } + }, + { + "identifier": { + "cas": "54964-85-1", + "name": "2,6-dimethyl-3-octyldecahydronaphthalene", + "iupac_name": "2,6-dimethyl-3-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene", + "smiles": "CCCCCCCCC1CC2CC(C)CCC2CC1C", + "inchi": "InChI=1S/C20H38/c1-4-5-6-7-8-9-10-18-15-20-13-16(2)11-12-19(20)14-17(18)3/h16-20H,4-15H2,1-3H3" + }, + "molarweight": 278.297, + "model_record": { + "m": 6.2911, + "sigma": 4.17871, + "epsilon_k": 291.22064 + } + }, + { + "identifier": { + "cas": "78-75-1", + "name": "1,2-dibromopropane", + "iupac_name": "1,2-dibromopropane", + "smiles": "CC(Br)CBr", + "inchi": "InChI=1S/C3H6Br2/c1-3(5)2-4/h3H,2H2,1H3" + }, + "molarweight": 199.884, + "model_record": { + "m": 2.7684, + "sigma": 3.72247, + "epsilon_k": 313.7478, + "mu": 1.39 + } + }, + { + "identifier": { + "cas": "98-88-4", + "name": "benzoylchloride", + "iupac_name": "benzoyl chloride", + "smiles": "O=C(Cl)c1ccccc1", + "inchi": "InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 140.003, + "model_record": { + "m": 3.27367, + "sigma": 3.68617, + "epsilon_k": 315.31815, + "mu": 3.33 + } + }, + { + "identifier": { + "cas": "144-19-4", + "name": "2,2,4-trimethyl-1,3-pentanediol", + "iupac_name": "2,2,4-trimethylpentane-1,3-diol", + "smiles": "CC(C)C(O)C(C)(C)CO", + "inchi": "InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3" + }, + "molarweight": 146.131, + "model_record": { + "m": 2.5907, + "sigma": 4.5, + "epsilon_k": 368.92117, + "kappa_ab": 0.00042, + "epsilon_k_ab": 2879.82766, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "13389-42-9", + "name": "trans-2-octene", + "iupac_name": "(e)-oct-2-ene", + "smiles": "C/C=C/CCCCC", + "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.55856, + "sigma": 3.87157, + "epsilon_k": 252.60601 + } + }, + { + "identifier": { + "cas": "107-83-5", + "name": "2-methylpentane", + "iupac_name": "2-methylpentane", + "smiles": "CCCC(C)C", + "inchi": "InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3" + }, + "molarweight": 86.11, + "model_record": { + "m": 2.94944, + "sigma": 3.84419, + "epsilon_k": 234.82948 + } + }, + { + "identifier": { + "cas": "7637-07-2", + "name": "boron trifluoride", + "iupac_name": "trifluoroborane", + "smiles": "FB(F)F", + "inchi": "InChI=1S/BF3/c2-1(3)4" + }, + "molarweight": 68.005, + "model_record": { + "m": 4.04623, + "sigma": 2.3242, + "epsilon_k": 108.4612 + } + }, + { + "identifier": { + "cas": "112-95-8", + "name": "eicosane", + "iupac_name": "icosane", + "smiles": "CCCCCCCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3" + }, + "molarweight": 282.329, + "model_record": { + "m": 8.46943, + "sigma": 3.9001, + "epsilon_k": 250.82494 + } + }, + { + "identifier": { + "cas": "100-63-0", + "name": "phenylhydrazine", + "iupac_name": "phenylhydrazine", + "smiles": "NNc1ccccc1", + "inchi": "InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2" + }, + "molarweight": 108.069, + "model_record": { + "m": 4.19131, + "sigma": 3.25211, + "epsilon_k": 280.19172, + "kappa_ab": 0.9, + "epsilon_k_ab": 416.68408, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "7719-12-2", + "name": "phosphorous trichloride", + "iupac_name": "trichlorophosphane", + "smiles": "ClP(Cl)Cl", + "inchi": "InChI=1S/Cl3P/c1-4(2)3" + }, + "molarweight": 135.88, + "model_record": { + "m": 1.76296, + "sigma": 4.04568, + "epsilon_k": 346.56735, + "mu": 0.78 + } + }, + { + "identifier": { + "cas": "119-61-9", + "name": "benzophenone", + "iupac_name": "diphenylmethanone", + "smiles": "O=C(c1ccccc1)c1ccccc1", + "inchi": "InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" + }, + "molarweight": 182.073, + "model_record": { + "m": 4.58931, + "sigma": 3.72895, + "epsilon_k": 327.52235, + "mu": 2.98 + } + }, + { + "identifier": { + "cas": "108-99-6", + "name": "3-methylpyridine", + "iupac_name": "3-methylpyridine", + "smiles": "Cc1cccnc1", + "inchi": "InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3" + }, + "molarweight": 93.058, + "model_record": { + "m": 2.94495, + "sigma": 3.57681, + "epsilon_k": 302.44626, + "mu": 2.4 + } + }, + { + "identifier": { + "cas": "107-07-3", + "name": "2-chloroethanol", + "iupac_name": "2-chloroethanol", + "smiles": "OCCCl", + "inchi": "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2" + }, + "molarweight": 80.003, + "model_record": { + "m": 3.90886, + "sigma": 2.84616, + "epsilon_k": 261.42844, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2105.29294, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "75-10-5", + "name": "difluoromethane [r32]", + "iupac_name": "difluoromethane", + "smiles": "FCF", + "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" + }, + "molarweight": 52.012, + "model_record": { + "m": 2.45035, + "sigma": 2.80959, + "epsilon_k": 162.36264, + "mu": 1.978 + } + }, + { + "identifier": { + "cas": "123-02-4", + "name": "1-phenyltridecane", + "iupac_name": "tridecylbenzene", + "smiles": "CCCCCCCCCCCCCc1ccccc1", + "inchi": "InChI=1S/C19H32/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18-19/h12,14-15,17-18H,2-11,13,16H2,1H3" + }, + "molarweight": 260.25, + "model_record": { + "m": 7.27148, + "sigma": 3.90939, + "epsilon_k": 269.37727 + } + }, + { + "identifier": { + "cas": "107-88-0", + "name": "1,3-butanediol", + "iupac_name": "butane-1,3-diol", + "smiles": "CC(O)CCO", + "inchi": "InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3" + }, + "molarweight": 90.068, + "model_record": { + "m": 3.16848, + "sigma": 3.48257, + "epsilon_k": 278.45358, + "kappa_ab": 0.02784, + "epsilon_k_ab": 1965.5371, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "4553-62-2", + "name": "methylglutaronitrile", + "iupac_name": "2-methylpentanedinitrile", + "smiles": "CC(C#N)CCC#N", + "inchi": "InChI=1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3" + }, + "molarweight": 108.069, + "model_record": { + "m": 3.26133, + "sigma": 3.71165, + "epsilon_k": 380.39966 + } + }, + { + "identifier": { + "cas": "110-80-5", + "name": "2-ethoxyethanol", + "iupac_name": "2-ethoxyethanol", + "smiles": "CCOCCO", + "inchi": "InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" + }, + "molarweight": 90.068, + "model_record": { + "m": 4.58099, + "sigma": 3.04974, + "epsilon_k": 209.35432, + "kappa_ab": 0.53446, + "epsilon_k_ab": 836.72417, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "75-79-6", + "name": "methyltrichlorosilane", + "iupac_name": "trichloro(methyl)silane", + "smiles": "C[Si](Cl)(Cl)Cl", + "inchi": "InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3" + }, + "molarweight": 147.907, + "model_record": { + "m": 2.64655, + "sigma": 3.84957, + "epsilon_k": 254.56518, + "mu": 1.91 + } + }, + { + "identifier": { + "cas": "50-00-0", + "name": "formaldehyde", + "iupac_name": "formaldehyde", + "smiles": "C=O", + "inchi": "InChI=1S/CH2O/c1-2/h1H2" + }, + "molarweight": 30.011, + "model_record": { + "m": 2.54645, + "sigma": 2.6376, + "epsilon_k": 168.70429, + "mu": 2.33 + } + }, + { + "identifier": { + "cas": "19269-28-4", + "name": "3-methylhexanal", + "iupac_name": "3-methylhexanal", + "smiles": "CCCC(C)CC=O", + "inchi": "InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3" + }, + "molarweight": 114.104, + "model_record": { + "m": 3.80538, + "sigma": 3.66713, + "epsilon_k": 258.96667 + } + }, + { + "identifier": { + "cas": "78-78-4", + "name": "2-methylbutane", + "iupac_name": "2-methylbutane", + "smiles": "CCC(C)C", + "inchi": "InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3" + }, + "molarweight": 72.094, + "model_record": { + "m": 2.5173, + "sigma": 3.84468, + "epsilon_k": 233.33054 + } + }, + { + "identifier": { + "cas": "110-91-8", + "name": "morpholine", + "iupac_name": "morpholine", + "smiles": "C1COCCN1", + "inchi": "InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2" + }, + "molarweight": 87.068, + "model_record": { + "m": 3.27936, + "sigma": 3.30723, + "epsilon_k": 280.61115, + "kappa_ab": 0.0001, + "epsilon_k_ab": 1849.45327, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "25117-27-5", + "name": "4-methylnonadecane", + "iupac_name": "4-methylnonadecane", + "smiles": "CCCCCCCCCCCCCCCC(C)CCC", + "inchi": "InChI=1S/C20H42/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-20(3)18-5-2/h20H,4-19H2,1-3H3" + }, + "molarweight": 282.329, + "model_record": { + "m": 7.44756, + "sigma": 4.073, + "epsilon_k": 261.94961 + } + }, + { + "identifier": { + "cas": "10034-85-2", + "name": "hydrogen iodide", + "iupac_name": "iodane", + "smiles": "I", + "inchi": "InChI=1S/HI/h1H" + }, + "molarweight": 127.912, + "model_record": { + "m": 1.35868, + "sigma": 3.54034, + "epsilon_k": 285.758 + } + }, + { + "identifier": { + "cas": "306-83-2", + "name": "1,1-dichloro-2,2,2-trifluoroethane [r123]", + "iupac_name": "2,2-dichloro-1,1,1-trifluoroethane", + "smiles": "FC(F)(F)C(Cl)Cl", + "inchi": "InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H" + }, + "molarweight": 151.941, + "model_record": { + "m": 2.93973, + "sigma": 3.49608, + "epsilon_k": 215.55589, + "mu": 1.356 + } + }, + { + "identifier": { + "cas": "107-15-3", + "name": "ethylenediamine", + "iupac_name": "ethane-1,2-diamine", + "smiles": "NCCN", + "inchi": "InChI=1S/C2H8N2/c3-1-2-4/h1-4H2" + }, + "molarweight": 60.069, + "model_record": { + "m": 3.97041, + "sigma": 2.82526, + "epsilon_k": 251.77698, + "kappa_ab": 0.00021, + "epsilon_k_ab": 1044.99964, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "6422-86-2", + "name": "bis(2-ethylhexyl) terephthalate", + "iupac_name": "bis(2-ethylhexyl) benzene-1,4-dicarboxylate", + "smiles": "CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1", + "inchi": "InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3" + }, + "molarweight": 390.277, + "model_record": { + "m": 10.2806, + "sigma": 3.8071, + "epsilon_k": 260.80458 + } + }, + { + "identifier": { + "cas": "123-66-0", + "name": "hexanoic acid ethyl ester", + "iupac_name": "ethyl hexanoate", + "smiles": "CCCCCC(=O)OCC", + "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3" + }, + "molarweight": 144.115, + "model_record": { + "m": 4.84994, + "sigma": 3.57684, + "epsilon_k": 238.80222 + } + }, + { + "identifier": { + "cas": "109-43-3", + "name": "decanedioic acid dibutyl ester", + "iupac_name": "dibutyl decanedioate", + "smiles": "CCCCOC(=O)CCCCCCCCC(=O)OCCCC", + "inchi": "InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3" + }, + "molarweight": 314.246, + "model_record": { + "m": 10.04887, + "sigma": 3.58869, + "epsilon_k": 240.12472, + "mu": 2.48 + } + }, + { + "identifier": { + "cas": "123-63-7", + "name": "2,4,6-trimethyl-1,3,5-trioxane", + "iupac_name": "2,4,6-trimethyl-1,3,5-trioxane", + "smiles": "CC1OC(C)OC(C)O1", + "inchi": "InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3" + }, + "molarweight": 132.079, + "model_record": { + "m": 4.51777, + "sigma": 3.37396, + "epsilon_k": 226.05313, + "mu": 1.43 + } + }, + { + "identifier": { + "cas": "112-24-3", + "name": "triethylenetetramine", + "iupac_name": "n'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine", + "smiles": "NCCNCCNCCN", + "inchi": "InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2" + }, + "molarweight": 146.153, + "model_record": { + "m": 2.63932, + "sigma": 4.5, + "epsilon_k": 385.92002, + "kappa_ab": 0.00441, + "epsilon_k_ab": 1443.05933, + "na": 4.0, + "nb": 4.0 + } + }, + { + "identifier": { + "cas": "110-59-8", + "name": "pentanenitrile", + "iupac_name": "pentanenitrile", + "smiles": "CCCCC#N", + "inchi": "InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3" + }, + "molarweight": 83.073, + "model_record": { + "m": 3.06141, + "sigma": 3.60744, + "epsilon_k": 268.05876, + "mu": 4.12 + } + }, + { + "identifier": { + "cas": "122-79-2", + "name": "acetic acid phenyl ester", + "iupac_name": "phenyl acetate", + "smiles": "CC(=O)Oc1ccccc1", + "inchi": "InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3" + }, + "molarweight": 136.052, + "model_record": { + "m": 4.26697, + "sigma": 3.45013, + "epsilon_k": 279.33368, + "mu": 1.72 + } + }, + { + "identifier": { + "cas": "4551-51-3", + "name": "cis-octahydro-1h-indene", + "iupac_name": "(3as,7ar)-2,3,3a,4,5,6,7,7a-octahydro-1h-indene", + "smiles": "C1CC[C@H]2CCC[C@H]2C1", + "inchi": "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+" + }, + "molarweight": 124.125, + "model_record": { + "m": 2.9803, + "sigma": 4.02794, + "epsilon_k": 313.00964 + } + }, + { + "identifier": { + "cas": "513-48-4", + "name": "2-iodobutane", + "iupac_name": "2-iodobutane", + "smiles": "CCC(C)I", + "inchi": "InChI=1S/C4H9I/c1-3-4(2)5/h4H,3H2,1-2H3" + }, + "molarweight": 183.975, + "model_record": { + "m": 3.07689, + "sigma": 3.69295, + "epsilon_k": 276.16685 + } + }, + { + "identifier": { + "cas": "1656-48-0", + "name": "3,3'-oxybispropionitrile", + "iupac_name": "3-(2-cyanoethoxy)propanenitrile", + "smiles": "N#CCCOCCC#N", + "inchi": "InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2" + }, + "molarweight": 124.064, + "model_record": { + "m": 3.57559, + "sigma": 3.67428, + "epsilon_k": 400.23429 + } + }, + { + "identifier": { + "cas": "628-90-0", + "name": "dimethylene glycol dimethyl ether", + "iupac_name": "methoxy(methoxymethoxy)methane", + "smiles": "COCOCOC", + "inchi": "InChI=1S/C4H10O3/c1-5-3-7-4-6-2/h3-4H2,1-2H3" + }, + "molarweight": 106.063, + "model_record": { + "m": 3.40202, + "sigma": 3.48091, + "epsilon_k": 252.9819 + } + }, + { + "identifier": { + "cas": "124-70-9", + "name": "methyl vinyl dichlorosilane", + "iupac_name": "dichloro-ethenyl-methylsilane", + "smiles": "C=C[Si](C)(Cl)Cl", + "inchi": "InChI=1S/C3H6Cl2Si/c1-3-6(2,4)5/h3H,1H2,2H3" + }, + "molarweight": 139.962, + "model_record": { + "m": 2.89579, + "sigma": 3.88105, + "epsilon_k": 260.14092, + "mu": 2.29 + } + }, + { + "identifier": { + "cas": "540-88-5", + "name": "tert-butyl acetate", + "iupac_name": "tert-butyl acetate", + "smiles": "CC(=O)OC(C)(C)C", + "inchi": "InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 3.83482, + "sigma": 3.55787, + "epsilon_k": 227.38386, + "mu": 1.92 + } + }, + { + "identifier": { + "cas": "624-89-5", + "name": "ethyl methyl sulfide", + "iupac_name": "methylsulfanylethane", + "smiles": "CCSC", + "inchi": "InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3" + }, + "molarweight": 76.035, + "model_record": { + "m": 2.5505, + "sigma": 3.58655, + "epsilon_k": 268.23242, + "mu": 1.56 + } + }, + { + "identifier": { + "cas": "555-10-2", + "name": "3-methylene-6-(1-methylethyl)-cyclohexene", + "iupac_name": "3-methylidene-6-propan-2-ylcyclohexene", + "smiles": "C=C1C=CC(C(C)C)CC1", + "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.61236, + "sigma": 3.94385, + "epsilon_k": 284.33361 + } + }, + { + "identifier": { + "cas": "611-14-3", + "name": "1-ethyl-2-methylbenzene", + "iupac_name": "1-ethyl-2-methylbenzene", + "smiles": "CCc1ccccc1C", + "inchi": "InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3" + }, + "molarweight": 120.094, + "model_record": { + "m": 3.25838, + "sigma": 3.86527, + "epsilon_k": 297.33274 + } + }, + { + "identifier": { + "cas": "97-85-8", + "name": "isobutyl isobutyrate", + "iupac_name": "2-methylpropyl 2-methylpropanoate", + "smiles": "CC(C)COC(=O)C(C)C", + "inchi": "InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3" + }, + "molarweight": 144.115, + "model_record": { + "m": 4.53016, + "sigma": 3.66733, + "epsilon_k": 234.94499 + } + }, + { + "identifier": { + "cas": "141-28-6", + "name": "diethyl adipate", + "iupac_name": "diethyl hexanedioate", + "smiles": "CCOC(=O)CCCCC(=O)OCC", + "inchi": "InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3" + }, + "molarweight": 202.121, + "model_record": { + "m": 6.73131, + "sigma": 3.45012, + "epsilon_k": 242.32437 + } + }, + { + "identifier": { + "cas": "106-97-8", + "name": "n-butane", + "iupac_name": "butane", + "smiles": "CCCC", + "inchi": "InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3" + }, + "molarweight": 58.078, + "model_record": { + "m": 2.31121, + "sigma": 3.71557, + "epsilon_k": 224.06583 + } + }, + { + "identifier": { + "cas": "102687-65-0", + "name": "trans-1-chloro-3,3,3-trifluoro-1-propene (r1233zd-e)", + "iupac_name": "(e)-1-chloro-3,3,3-trifluoroprop-1-ene", + "smiles": "FC(F)(F)/C=C/Cl", + "inchi": "InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+" + }, + "molarweight": 129.98, + "model_record": { + "m": 3.02583, + "sigma": 3.42851, + "epsilon_k": 205.95317 + } + }, + { + "identifier": { + "cas": "646-31-1", + "name": "tetracosane", + "iupac_name": "tetracosane", + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3" + }, + "molarweight": 338.391, + "model_record": { + "m": 9.99477, + "sigma": 3.91337, + "epsilon_k": 251.29758 + } + }, + { + "identifier": { + "cas": "7789-21-1", + "name": "fluorosulfonic acid", + "iupac_name": "sulfurofluoridic acid", + "smiles": "O=S(=O)(O)F", + "inchi": "InChI=1S/FHO3S/c1-5(2,3)4/h(H,2,3,4)" + }, + "molarweight": 99.963, + "model_record": { + "m": 3.88272, + "sigma": 2.74289, + "epsilon_k": 290.42839, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "107-12-0", + "name": "propionitrile", + "iupac_name": "propanenitrile", + "smiles": "CCC#N", + "inchi": "InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3" + }, + "molarweight": 55.042, + "model_record": { + "m": 2.81226, + "sigma": 3.25093, + "epsilon_k": 227.25383, + "mu": 4.02 + } + }, + { + "identifier": { + "cas": "1185-33-7", + "name": "2,2-dimethyl-1-butanol", + "iupac_name": "2,2-dimethylbutan-1-ol", + "smiles": "CCC(C)(C)CO", + "inchi": "InChI=1S/C6H14O/c1-4-6(2,3)5-7/h7H,4-5H2,1-3H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 2.22256, + "sigma": 4.29006, + "epsilon_k": 287.6308, + "kappa_ab": 0.00622, + "epsilon_k_ab": 2731.2426, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "109-49-9", + "name": "1-hexen-5-one", + "iupac_name": "hex-5-en-2-one", + "smiles": "C=CCCC(C)=O", + "inchi": "InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3" + }, + "molarweight": 98.073, + "model_record": { + "m": 3.79292, + "sigma": 3.44147, + "epsilon_k": 253.38943 + } + }, + { + "identifier": { + "cas": "375-85-9", + "name": "perfluoroheptanoic acid", + "iupac_name": "2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid", + "smiles": "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)" + }, + "molarweight": 363.977, + "model_record": { + "m": 4.60229, + "sigma": 3.93777, + "epsilon_k": 214.05144, + "kappa_ab": 0.00484, + "epsilon_k_ab": 3376.16162, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "625-80-9", + "name": "diisopropylsulfide", + "iupac_name": "2-propan-2-ylsulfanylpropane", + "smiles": "CC(C)SC(C)C", + "inchi": "InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3" + }, + "molarweight": 118.082, + "model_record": { + "m": 3.34662, + "sigma": 3.85936, + "epsilon_k": 259.04633 + } + }, + { + "identifier": { + "cas": "7226-23-5", + "name": "n,n'-dimethylpropylene urea ", + "iupac_name": "1,3-dimethyl-1,3-diazinan-2-one", + "smiles": "CN1CCCN(C)C1=O", + "inchi": "InChI=1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3" + }, + "molarweight": 128.095, + "model_record": { + "m": 2.94142, + "sigma": 3.91027, + "epsilon_k": 382.18464 + } + }, + { + "identifier": { + "cas": "141-97-9", + "name": "ethyl acetoacetate", + "iupac_name": "ethyl 3-oxobutanoate", + "smiles": "CCOC(=O)CC(C)=O", + "inchi": "InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3" + }, + "molarweight": 130.063, + "model_record": { + "m": 4.43685, + "sigma": 3.39354, + "epsilon_k": 260.76975, + "mu": 2.92897 + } + }, + { + "identifier": { + "cas": "102155-32-8", + "name": "2,4,6-trimethylheptadecane", + "smiles": "CCCCCCCCCCCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C20H42/c1-6-7-8-9-10-11-12-13-14-15-19(4)17-20(5)16-18(2)3/h18-20H,6-17H2,1-5H3" + }, + "molarweight": 282.329, + "model_record": { + "m": 10.51738, + "sigma": 3.58534, + "epsilon_k": 217.93139 + } + }, + { + "identifier": { + "cas": "98-56-6", + "name": "p-chlorobenzotrifluoride", + "iupac_name": "1-chloro-4-(trifluoromethyl)benzene", + "smiles": "FC(F)(F)c1ccc(Cl)cc1", + "inchi": "InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H" + }, + "molarweight": 179.995, + "model_record": { + "m": 3.66254, + "sigma": 3.67718, + "epsilon_k": 260.99311, + "mu": 1.58 + } + }, + { + "identifier": { + "cas": "922-62-3", + "name": "cis-3-methyl-2-pentene", + "iupac_name": "(z)-3-methylpent-2-ene", + "smiles": "C/C=C(/C)CC", + "inchi": "InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4-" + }, + "molarweight": 84.094, + "model_record": { + "m": 3.0324, + "sigma": 3.70666, + "epsilon_k": 241.14549 + } + }, + { + "identifier": { + "cas": "109-52-4", + "name": "pentanoic acid", + "iupac_name": "pentanoic acid", + "smiles": "CCCCC(=O)O", + "inchi": "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)" + }, + "molarweight": 102.068, + "model_record": { + "m": 5.82828, + "sigma": 2.92283, + "epsilon_k": 237.14427, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3111.01504, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "123-42-2", + "name": "diacetone alcohol", + "iupac_name": "4-hydroxy-4-methylpentan-2-one", + "smiles": "CC(=O)CC(C)(C)O", + "inchi": "InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 3.35724, + "sigma": 3.67453, + "epsilon_k": 208.73059, + "kappa_ab": 0.04729, + "epsilon_k_ab": 2501.08734, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "76-05-1", + "name": "trifluoroacetic acid", + "iupac_name": "2,2,2-trifluoroacetic acid", + "smiles": "O=C(O)C(F)(F)F", + "inchi": "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)" + }, + "molarweight": 113.993, + "model_record": { + "m": 3.95471, + "sigma": 2.87338, + "epsilon_k": 157.6198, + "kappa_ab": 0.9, + "epsilon_k_ab": 1517.81774, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "565-61-7", + "name": "3-methyl-2-pentanone", + "iupac_name": "3-methylpentan-2-one", + "smiles": "CCC(C)C(C)=O", + "inchi": "InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3" + }, + "molarweight": 100.089, + "model_record": { + "m": 3.3527, + "sigma": 3.65503, + "epsilon_k": 261.31187 + } + }, + { + "identifier": { + "cas": "632-15-5", + "name": "3,4-dimethyl thiophene", + "iupac_name": "3,4-dimethylthiophene", + "smiles": "Cc1cscc1C", + "inchi": "InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3" + }, + "molarweight": 112.035, + "model_record": { + "m": 3.02632, + "sigma": 3.69913, + "epsilon_k": 302.17656 + } + }, + { + "identifier": { + "cas": "2110-78-3", + "name": "alpha-hydroxy-isobutyric acid methyl ester", + "iupac_name": "methyl 2-hydroxy-2-methylpropanoate", + "smiles": "COC(=O)C(C)(C)O", + "inchi": "InChI=1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3" + }, + "molarweight": 118.063, + "model_record": { + "m": 1.71365, + "sigma": 4.5, + "epsilon_k": 254.5576, + "kappa_ab": 0.02819, + "epsilon_k_ab": 2156.91415, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "108-85-0", + "name": "bromocyclohexane", + "iupac_name": "bromocyclohexane", + "smiles": "BrC1CCCCC1", + "inchi": "InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2" + }, + "molarweight": 162.004, + "model_record": { + "m": 2.67499, + "sigma": 3.9921, + "epsilon_k": 335.82106 + } + }, + { + "identifier": { + "cas": "95-50-1", + "name": "o-dichlorobenzene", + "iupac_name": "1,2-dichlorobenzene", + "smiles": "Clc1ccccc1Cl", + "inchi": "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" + }, + "molarweight": 145.969, + "model_record": { + "m": 2.84364, + "sigma": 3.81659, + "epsilon_k": 334.19319, + "mu": 2.5 + } + }, + { + "identifier": { + "cas": "771-61-9", + "name": "2,3,4,5,6-pentafluorophenol", + "iupac_name": "2,3,4,5,6-pentafluorophenol", + "smiles": "Oc1c(F)c(F)c(F)c(F)c1F", + "inchi": "InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H" + }, + "molarweight": 183.995, + "model_record": { + "m": 4.62079, + "sigma": 3.15744, + "epsilon_k": 240.40086, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2445.77688, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "540-18-1", + "name": "amyl butyrate", + "iupac_name": "pentyl butanoate", + "smiles": "CCCCCOC(=O)CCC", + "inchi": "InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3" + }, + "molarweight": 158.131, + "model_record": { + "m": 4.43868, + "sigma": 3.84028, + "epsilon_k": 257.93654, + "mu": 1.76 + } + }, + { + "identifier": { + "cas": "865-52-1", + "name": "tetramethylgermane", + "iupac_name": "tetramethylgermane", + "smiles": "C[Ge](C)(C)C", + "inchi": "InChI=1S/C4H12Ge/c1-5(2,3)4/h1-4H3" + }, + "molarweight": 134.015, + "model_record": { + "m": 2.55346, + "sigma": 4.07514, + "epsilon_k": 241.61578 + } + }, + { + "identifier": { + "cas": "464-06-2", + "name": "2,2,3-trimethylbutane", + "iupac_name": "2,2,3-trimethylbutane", + "smiles": "CC(C)C(C)(C)C", + "inchi": "InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3" + }, + "molarweight": 100.125, + "model_record": { + "m": 2.72014, + "sigma": 4.10186, + "epsilon_k": 259.51231 + } + }, + { + "identifier": { + "cas": "623-96-1", + "name": "di-n-propylcarbonate", + "iupac_name": "dipropyl carbonate", + "smiles": "CCCOC(=O)OCCC", + "inchi": "InChI=1S/C7H14O3/c1-3-5-9-7(8)10-6-4-2/h3-6H2,1-2H3" + }, + "molarweight": 146.094, + "model_record": { + "m": 4.9132, + "sigma": 3.48018, + "epsilon_k": 238.18706 + } + }, + { + "identifier": { + "cas": "124-63-0", + "name": "methanesulfonylchloride", + "iupac_name": "methanesulfonyl chloride", + "smiles": "CS(=O)(=O)Cl", + "inchi": "InChI=1S/CH3ClO2S/c1-5(2,3)4/h1H3" + }, + "molarweight": 113.954, + "model_record": { + "m": 2.96998, + "sigma": 3.32335, + "epsilon_k": 308.65059, + "mu": 3.15 + } + }, + { + "identifier": { + "cas": "64-19-7", + "name": "acetic acid", + "iupac_name": "acetic acid", + "smiles": "CC(=O)O", + "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" + }, + "molarweight": 60.021, + "model_record": { + "m": 3.17506, + "sigma": 2.92376, + "epsilon_k": 287.87919, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "71-55-6", + "name": "1,1,1-trichloroethane [r140a]", + "iupac_name": "1,1,1-trichloroethane", + "smiles": "CC(Cl)(Cl)Cl", + "inchi": "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3" + }, + "molarweight": 131.93, + "model_record": { + "m": 2.42961, + "sigma": 3.77237, + "epsilon_k": 278.80359, + "mu": 1.78 + } + }, + { + "identifier": { + "cas": "109-86-4", + "name": "2-methoxyethanol", + "iupac_name": "2-methoxyethanol", + "smiles": "COCCO", + "inchi": "InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3" + }, + "molarweight": 76.052, + "model_record": { + "m": 3.44528, + "sigma": 3.15264, + "epsilon_k": 230.74612, + "kappa_ab": 0.22091, + "epsilon_k_ab": 1151.53518, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "615-98-5", + "name": "dipropyl oxalate", + "iupac_name": "dipropyl oxalate", + "smiles": "CCCOC(=O)C(=O)OCCC", + "inchi": "InChI=1S/C8H14O4/c1-3-5-11-7(9)8(10)12-6-4-2/h3-6H2,1-2H3" + }, + "molarweight": 174.089, + "model_record": { + "m": 5.75718, + "sigma": 3.43458, + "epsilon_k": 244.98941 + } + }, + { + "identifier": { + "cas": "99-87-6", + "name": "4-isopropyltoluene", + "iupac_name": "1-methyl-4-propan-2-ylbenzene", + "smiles": "Cc1ccc(C(C)C)cc1", + "inchi": "InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.69217, + "sigma": 3.89617, + "epsilon_k": 281.4887 + } + }, + { + "identifier": { + "cas": "4390-04-9", + "name": "2,2,4,4,6,8,8-heptamethylnonane", + "iupac_name": "2,2,4,4,6,8,8-heptamethylnonane", + "smiles": "CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C", + "inchi": "InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3" + }, + "molarweight": 226.266, + "model_record": { + "m": 5.44878, + "sigma": 4.19257, + "epsilon_k": 255.98331 + } + }, + { + "identifier": { + "cas": "79-22-1", + "name": "methyl chloroformate", + "iupac_name": "methyl carbonochloridate", + "smiles": "COC(=O)Cl", + "inchi": "InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3" + }, + "molarweight": 93.982, + "model_record": { + "m": 2.69619, + "sigma": 3.34083, + "epsilon_k": 260.80841, + "mu": 2.22 + } + }, + { + "identifier": { + "cas": "646-20-8", + "name": "1,5-dicyanopentane", + "iupac_name": "heptanedinitrile", + "smiles": "N#CCCCCCC#N", + "inchi": "InChI=1S/C7H10N2/c8-6-4-2-1-3-5-7-9/h1-5H2" + }, + "molarweight": 122.084, + "model_record": { + "m": 3.67072, + "sigma": 3.74134, + "epsilon_k": 386.32722 + } + }, + { + "identifier": { + "cas": "101-83-7", + "name": "dicyclohexylamine", + "iupac_name": "n-cyclohexylcyclohexanamine", + "smiles": "C1CCC(NC2CCCCC2)CC1", + "inchi": "InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2" + }, + "molarweight": 181.183, + "model_record": { + "m": 4.24675, + "sigma": 4.0479, + "epsilon_k": 305.06556, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "111-68-2", + "name": "heptylamine", + "iupac_name": "heptan-1-amine", + "smiles": "CCCCCCCN", + "inchi": "InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3" + }, + "molarweight": 115.136, + "model_record": { + "m": 2.34117, + "sigma": 4.5, + "epsilon_k": 285.93613, + "kappa_ab": 0.02114, + "epsilon_k_ab": 2365.06838, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "110-18-9", + "name": "n,n,n',n'-tetramethyl ethylenediamine", + "iupac_name": "n,n,n',n'-tetramethylethane-1,2-diamine", + "smiles": "CN(C)CCN(C)C", + "inchi": "InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3" + }, + "molarweight": 116.131, + "model_record": { + "m": 3.74063, + "sigma": 3.74899, + "epsilon_k": 243.83498 + } + }, + { + "identifier": { + "cas": "75-78-5", + "name": "dichlorodimethylsilane", + "iupac_name": "dichloro(dimethyl)silane", + "smiles": "C[Si](C)(Cl)Cl", + "inchi": "InChI=1S/C2H6Cl2Si/c1-5(2,3)4/h1-2H3" + }, + "molarweight": 127.962, + "model_record": { + "m": 2.95264, + "sigma": 3.75222, + "epsilon_k": 242.40029, + "mu": 1.89 + } + }, + { + "identifier": { + "cas": "107-18-6", + "name": "2-propen-1-ol", + "iupac_name": "prop-2-en-1-ol", + "smiles": "C=CCO", + "inchi": "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2" + }, + "molarweight": 58.042, + "model_record": { + "m": 2.75718, + "sigma": 3.22309, + "epsilon_k": 233.44613, + "kappa_ab": 0.04087, + "epsilon_k_ab": 2121.43119, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "67-56-1", + "name": "methanol", + "iupac_name": "methanol", + "smiles": "CO", + "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3" + }, + "molarweight": 32.026, + "model_record": { + "m": 2.25965, + "sigma": 2.83016, + "epsilon_k": 183.58634, + "kappa_ab": 0.08716, + "epsilon_k_ab": 2465.13545, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "10102-43-9", + "name": "nitrogen oxide", + "iupac_name": "nitric oxide", + "smiles": "[N]=O", + "inchi": "InChI=1S/NO/c1-2" + }, + "molarweight": 29.998, + "model_record": { + "m": 4.12115, + "sigma": 1.9, + "epsilon_k": 77.07314 + } + }, + { + "identifier": { + "cas": "503-74-2", + "name": "3-methylbutanoic acid", + "iupac_name": "3-methylbutanoic acid", + "smiles": "CC(C)CC(=O)O", + "inchi": "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)" + }, + "molarweight": 102.068, + "model_record": { + "m": 3.40514, + "sigma": 3.57451, + "epsilon_k": 269.14134, + "kappa_ab": 0.03478, + "epsilon_k_ab": 2218.45336, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "10025-67-9", + "name": "sulfur monochloride", + "iupac_name": "chlorosulfanyl thiohypochlorite", + "smiles": "ClSSCl", + "inchi": "InChI=1S/Cl2S2/c1-3-4-2" + }, + "molarweight": 133.882, + "model_record": { + "m": 1.41717, + "sigma": 4.33486, + "epsilon_k": 476.16102 + } + }, + { + "identifier": { + "cas": "156-59-2", + "name": "cis-1,2-dichloroethylene", + "iupac_name": "(z)-1,2-dichloroethene", + "smiles": "Cl/C=C\\Cl", + "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-" + }, + "molarweight": 95.953, + "model_record": { + "m": 2.21223, + "sigma": 3.55968, + "epsilon_k": 285.87367, + "mu": 1.9 + } + }, + { + "identifier": { + "cas": "7731-28-4", + "name": "cis-4-methylcyclohexanol", + "iupac_name": "4-methylcyclohexan-1-ol", + "smiles": "C[C@H]1CC[C@@H](O)CC1", + "inchi": "InChI=1/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3/t6-,7+" + }, + "molarweight": 114.104, + "model_record": { + "m": 5.16779, + "sigma": 3.21534, + "epsilon_k": 238.41262, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3553.29359, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "2980-69-0", + "name": "4-methylundecane", + "iupac_name": "4-methylundecane", + "smiles": "CCCCCCCC(C)CCC", + "inchi": "InChI=1S/C12H26/c1-4-6-7-8-9-11-12(3)10-5-2/h12H,4-11H2,1-3H3" + }, + "molarweight": 170.203, + "model_record": { + "m": 5.83049, + "sigma": 3.74242, + "epsilon_k": 235.02865 + } + }, + { + "identifier": { + "cas": "62108-27-4", + "name": "2,4,6-trimethyldecane", + "iupac_name": "2,4,6-trimethyldecane", + "smiles": "CCCCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C13H28/c1-6-7-8-12(4)10-13(5)9-11(2)3/h11-13H,6-10H2,1-5H3" + }, + "molarweight": 184.219, + "model_record": { + "m": 4.89146, + "sigma": 4.0747, + "epsilon_k": 251.58447 + } + }, + { + "identifier": { + "cas": "420-46-2", + "name": "1,1,1-trifluoroethane [r143a]", + "iupac_name": "1,1,1-trifluoroethane", + "smiles": "CC(F)(F)F", + "inchi": "InChI=1S/C2H3F3/c1-2(3,4)5/h1H3" + }, + "molarweight": 84.019, + "model_record": { + "m": 2.47417, + "sigma": 3.28921, + "epsilon_k": 161.9028, + "mu": 2.32 + } + }, + { + "identifier": { + "cas": "111-85-3", + "name": "1-chlorooctane", + "iupac_name": "1-chlorooctane", + "smiles": "CCCCCCCCCl", + "inchi": "InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3" + }, + "molarweight": 148.102, + "model_record": { + "m": 4.33772, + "sigma": 3.76398, + "epsilon_k": 261.5508 + } + }, + { + "identifier": { + "cas": "89-72-5", + "name": "2-sec-butylphenol", + "iupac_name": "2-butan-2-ylphenol", + "smiles": "CCC(C)c1ccccc1O", + "inchi": "InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3" + }, + "molarweight": 150.104, + "model_record": { + "m": 4.64573, + "sigma": 3.59491, + "epsilon_k": 281.24146, + "kappa_ab": 0.00026, + "epsilon_k_ab": 2646.39987, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "70-29-1", + "name": "diethyl sulfoxide", + "iupac_name": "1-ethylsulfinylethane", + "smiles": "CCS(=O)CC", + "inchi": "InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3" + }, + "molarweight": 106.045, + "model_record": { + "m": 4.08268, + "sigma": 3.30392, + "epsilon_k": 300.24224 + } + }, + { + "identifier": { + "cas": "75-01-4", + "name": "vinyl chloride", + "iupac_name": "chloroethene", + "smiles": "C=CCl", + "inchi": "InChI=1S/C2H3Cl/c1-2-3/h2H,1H2" + }, + "molarweight": 61.992, + "model_record": { + "m": 1.93804, + "sigma": 3.46909, + "epsilon_k": 239.94582, + "mu": 1.45 + } + }, + { + "identifier": { + "cas": "74-86-2", + "name": "ethyne", + "iupac_name": "acetylene", + "smiles": "C#C", + "inchi": "InChI=1S/C2H2/c1-2/h1-2H" + }, + "molarweight": 26.016, + "model_record": { + "m": 2.22087, + "sigma": 2.87502, + "epsilon_k": 166.03384 + } + }, + { + "identifier": { + "cas": "123-01-3", + "name": "1-phenyldodecane", + "iupac_name": "dodecylbenzene", + "smiles": "CCCCCCCCCCCCc1ccccc1", + "inchi": "InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3" + }, + "molarweight": 246.235, + "model_record": { + "m": 6.7889, + "sigma": 3.92015, + "epsilon_k": 271.75011 + } + }, + { + "identifier": { + "cas": "14850-23-8", + "name": "trans-4-octene", + "iupac_name": "(e)-oct-4-ene", + "smiles": "CCC/C=C/CCC", + "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7+" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.91463, + "sigma": 3.74717, + "epsilon_k": 238.27112 + } + }, + { + "identifier": { + "cas": "107-01-7", + "name": "(cis/trans)-2-butene", + "iupac_name": "(e)-but-2-ene", + "smiles": "CC=CC", + "inchi": "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3" + }, + "molarweight": 56.063, + "model_record": { + "m": 2.15183, + "sigma": 3.71234, + "epsilon_k": 236.85896 + } + }, + { + "identifier": { + "cas": "6443-92-1", + "name": "cis-2-heptene", + "iupac_name": "(z)-hept-2-ene", + "smiles": "C/C=C\\CCCC", + "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3-" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.85867, + "sigma": 3.99816, + "epsilon_k": 267.15696 + } + }, + { + "identifier": { + "cas": "110-96-3", + "name": "diisobutylamine", + "iupac_name": "2-methyl-n-(2-methylpropyl)propan-1-amine", + "smiles": "CC(C)CNCC(C)C", + "inchi": "InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3" + }, + "molarweight": 129.152, + "model_record": { + "m": 2.47901, + "sigma": 4.5, + "epsilon_k": 200.12754, + "kappa_ab": 0.09955, + "epsilon_k_ab": 2578.37722, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "375-22-4", + "name": "heptafluorobutanoic acid", + "iupac_name": "2,2,3,3,4,4,4-heptafluorobutanoic acid", + "smiles": "O=C(O)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)" + }, + "molarweight": 213.986, + "model_record": { + "m": 7.06311, + "sigma": 2.81259, + "epsilon_k": 150.3111, + "kappa_ab": 0.9, + "epsilon_k_ab": 1646.6201, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "127-00-4", + "name": "1-chloro-2-propanol", + "iupac_name": "1-chloropropan-2-ol", + "smiles": "CC(O)CCl", + "inchi": "InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3" + }, + "molarweight": 94.019, + "model_record": { + "m": 1.9525, + "sigma": 3.98147, + "epsilon_k": 361.77237, + "kappa_ab": 0.0011, + "epsilon_k_ab": 2333.1914, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "5891-21-4", + "name": "5-chloro-2-pentanone", + "iupac_name": "5-chloropentan-2-one", + "smiles": "CC(=O)CCCCl", + "inchi": "InChI=1S/C5H9ClO/c1-5(7)3-2-4-6/h2-4H2,1H3" + }, + "molarweight": 120.034, + "model_record": { + "m": 2.20639, + "sigma": 4.18919, + "epsilon_k": 389.69357 + } + }, + { + "identifier": { + "cas": "75-77-4", + "name": "trimethylchlorosilane", + "iupac_name": "chloro(trimethyl)silane", + "smiles": "C[Si](C)(C)Cl", + "inchi": "InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3" + }, + "molarweight": 108.016, + "model_record": { + "m": 2.82445, + "sigma": 3.83436, + "epsilon_k": 237.09078, + "mu": 2.08 + } + }, + { + "identifier": { + "cas": "79-11-8", + "name": "chloroacetic acid", + "iupac_name": "2-chloroacetic acid", + "smiles": "O=C(O)CCl", + "inchi": "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)" + }, + "molarweight": 93.982, + "model_record": { + "m": 3.79691, + "sigma": 2.9282, + "epsilon_k": 295.94818, + "kappa_ab": 0.0189, + "epsilon_k_ab": 1875.45062, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "462-06-6", + "name": "fluorobenzene", + "iupac_name": "fluorobenzene", + "smiles": "Fc1ccccc1", + "inchi": "InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 96.038, + "model_record": { + "m": 2.65595, + "sigma": 3.60968, + "epsilon_k": 276.30649, + "mu": 1.6 + } + }, + { + "identifier": { + "cas": "628-71-7", + "name": "1-heptyne", + "iupac_name": "hept-1-yne", + "smiles": "C#CCCCCC", + "inchi": "InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3" + }, + "molarweight": 96.094, + "model_record": { + "m": 3.61224, + "sigma": 3.61325, + "epsilon_k": 237.62534, + "mu": 0.85 + } + }, + { + "identifier": { + "cas": "542-92-7", + "name": "1,3-cyclopentadiene", + "iupac_name": "cyclopenta-1,3-diene", + "smiles": "C1=CCC=C1", + "inchi": "InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2" + }, + "molarweight": 66.047, + "model_record": { + "m": 2.02526, + "sigma": 3.7433, + "epsilon_k": 286.49392 + } + }, + { + "identifier": { + "cas": "103387-11-7", + "name": "2,4,6-trimethyldodecane", + "smiles": "CCCCCCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C15H32/c1-6-7-8-9-10-14(4)12-15(5)11-13(2)3/h13-15H,6-12H2,1-5H3" + }, + "molarweight": 212.25, + "model_record": { + "m": 6.65371, + "sigma": 3.82764, + "epsilon_k": 231.54823 + } + }, + { + "identifier": { + "cas": "67-63-0", + "name": "2-propanol", + "iupac_name": "propan-2-ol", + "smiles": "CC(C)O", + "inchi": "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3" + }, + "molarweight": 60.058, + "model_record": { + "m": 3.95902, + "sigma": 2.93004, + "epsilon_k": 198.97045, + "kappa_ab": 0.03508, + "epsilon_k_ab": 1898.4667, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7783-54-2", + "name": "nitrogen trifluoride", + "smiles": "FN(F)F", + "inchi": "InChI=1S/F3N/c1-4(2)3" + }, + "molarweight": 70.998, + "model_record": { + "m": 1.80616, + "sigma": 3.17207, + "epsilon_k": 138.36014 + } + }, + { + "identifier": { + "cas": "108-88-3", + "name": "toluene", + "iupac_name": "toluene", + "smiles": "Cc1ccccc1", + "inchi": "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" + }, + "molarweight": 92.063, + "model_record": { + "m": 2.78719, + "sigma": 3.72273, + "epsilon_k": 287.51747 + } + }, + { + "identifier": { + "cas": "106-35-4", + "name": "3-heptanone", + "iupac_name": "heptan-3-one", + "smiles": "CCCCC(=O)CC", + "inchi": "InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3" + }, + "molarweight": 114.104, + "model_record": { + "m": 4.23877, + "sigma": 3.53006, + "epsilon_k": 244.01148, + "mu": 2.81 + } + }, + { + "identifier": { + "cas": "1560-92-5", + "name": "2-methylhexadecane", + "iupac_name": "2-methylhexadecane", + "smiles": "CCCCCCCCCCCCCCC(C)C", + "inchi": "InChI=1S/C17H36/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h17H,4-16H2,1-3H3" + }, + "molarweight": 240.282, + "model_record": { + "m": 6.9092, + "sigma": 3.96715, + "epsilon_k": 253.9506 + } + }, + { + "identifier": { + "cas": "597-64-8", + "name": "tetraethylstannane", + "iupac_name": "tetraethylstannane", + "smiles": "[CH2]C.[CH2]C.[CH2]C.[CH2]C.[Sn]", + "inchi": "InChI=1S/4C2H5.Sn/c4*1-2;/h4*1H2,2H3;" + }, + "molarweight": 236.059, + "model_record": { + "m": 3.5163, + "sigma": 4.27023, + "epsilon_k": 292.45305 + } + }, + { + "identifier": { + "cas": "507-20-0", + "name": "tert-butyl chloride", + "iupac_name": "2-chloro-2-methylpropane", + "smiles": "CC(C)(C)Cl", + "inchi": "InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3" + }, + "molarweight": 92.039, + "model_record": { + "m": 2.31373, + "sigma": 3.93067, + "epsilon_k": 261.04115, + "mu": 2.13 + } + }, + { + "identifier": { + "cas": "100-66-3", + "name": "methoxybenzene", + "iupac_name": "anisole", + "smiles": "COc1ccccc1", + "inchi": "InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" + }, + "molarweight": 108.058, + "model_record": { + "m": 3.43219, + "sigma": 3.51952, + "epsilon_k": 286.44042, + "mu": 1.38 + } + }, + { + "identifier": { + "cas": "493-01-6", + "name": "cis-decahydronaphthalene", + "iupac_name": "1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene", + "smiles": "C1CC[C@H]2CCCC[C@H]2C1", + "inchi": "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+" + }, + "molarweight": 138.141, + "model_record": { + "m": 2.85516, + "sigma": 4.24508, + "epsilon_k": 339.05267 + } + }, + { + "identifier": { + "cas": "105-34-0", + "name": "cyanoacetic acid methyl ester", + "iupac_name": "methyl 2-cyanoacetate", + "smiles": "COC(=O)CC#N", + "inchi": "InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3" + }, + "molarweight": 99.032, + "model_record": { + "m": 5.07928, + "sigma": 2.90431, + "epsilon_k": 255.32394, + "mu": 3.75 + } + }, + { + "identifier": { + "cas": "3386-33-2", + "name": "1-chlorooctadecane", + "iupac_name": "1-chlorooctadecane", + "smiles": "CCCCCCCCCCCCCCCCCCCl", + "inchi": "InChI=1S/C18H37Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3" + }, + "molarweight": 288.258, + "model_record": { + "m": 8.0089, + "sigma": 3.89362, + "epsilon_k": 261.44599 + } + }, + { + "identifier": { + "cas": "6117-98-2", + "name": "2,3-dimethyldodecane", + "iupac_name": "2,3-dimethyldodecane", + "smiles": "CCCCCCCCCC(C)C(C)C", + "inchi": "InChI=1S/C14H30/c1-5-6-7-8-9-10-11-12-14(4)13(2)3/h13-14H,5-12H2,1-4H3" + }, + "molarweight": 198.235, + "model_record": { + "m": 5.30002, + "sigma": 4.06949, + "epsilon_k": 263.54957 + } + }, + { + "identifier": { + "cas": "25117-31-1", + "name": "5-methyltridecane", + "iupac_name": "5-methyltridecane", + "smiles": "CCCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C14H30/c1-4-6-8-9-10-11-13-14(3)12-7-5-2/h14H,4-13H2,1-3H3" + }, + "molarweight": 198.235, + "model_record": { + "m": 5.56051, + "sigma": 4.00812, + "epsilon_k": 256.99562 + } + }, + { + "identifier": { + "cas": "140-29-4", + "name": "benzylcyanide", + "iupac_name": "2-phenylacetonitrile", + "smiles": "N#CCc1ccccc1", + "inchi": "InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2" + }, + "molarweight": 117.058, + "model_record": { + "m": 3.36655, + "sigma": 3.66981, + "epsilon_k": 337.56216, + "mu": 3.51 + } + }, + { + "identifier": { + "cas": "353-85-5", + "name": "trifluoroacetonitrile", + "iupac_name": "2,2,2-trifluoroacetonitrile", + "smiles": "N#CC(F)(F)F", + "inchi": "InChI=1S/C2F3N/c3-2(4,5)1-6" + }, + "molarweight": 94.998, + "model_record": { + "m": 3.06734, + "sigma": 3.04113, + "epsilon_k": 144.20538 + } + }, + { + "identifier": { + "cas": "645-69-2", + "name": "dipentyl ester butanedioic acid", + "iupac_name": "dipentyl butanedioate", + "smiles": "CCCCCOC(=O)CCC(=O)OCCCCC", + "inchi": "InChI=1S/C14H26O4/c1-3-5-7-11-17-13(15)9-10-14(16)18-12-8-6-4-2/h3-12H2,1-2H3" + }, + "molarweight": 258.183, + "model_record": { + "m": 7.37042, + "sigma": 3.70934, + "epsilon_k": 256.52535 + } + }, + { + "identifier": { + "cas": "109-69-3", + "name": "butyl chloride", + "iupac_name": "1-chlorobutane", + "smiles": "CCCCCl", + "inchi": "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" + }, + "molarweight": 92.039, + "model_record": { + "m": 2.82622, + "sigma": 3.64432, + "epsilon_k": 256.90287, + "mu": 2.05 + } + }, + { + "identifier": { + "cas": "1191-95-3", + "name": "cyclobutanone", + "iupac_name": "cyclobutanone", + "smiles": "O=C1CCC1", + "inchi": "InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2" + }, + "molarweight": 70.042, + "model_record": { + "m": 2.59048, + "sigma": 3.40298, + "epsilon_k": 277.32265, + "mu": 2.99 + } + }, + { + "identifier": { + "cas": "131-17-9", + "name": "phthalic acid diallyl ester", + "iupac_name": "bis(prop-2-enyl) benzene-1,2-dicarboxylate", + "smiles": "C=CCOC(=O)c1ccccc1C(=O)OCC=C", + "inchi": "InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2" + }, + "molarweight": 246.089, + "model_record": { + "m": 13.65216, + "sigma": 2.78017, + "epsilon_k": 199.55529 + } + }, + { + "identifier": { + "cas": "105-53-3", + "name": "diethyl malonate", + "iupac_name": "diethyl propanedioate", + "smiles": "CCOC(=O)CC(=O)OCC", + "inchi": "InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3" + }, + "molarweight": 160.074, + "model_record": { + "m": 5.37219, + "sigma": 3.37677, + "epsilon_k": 246.44507, + "mu": 2.54 + } + }, + { + "identifier": { + "cas": "102886-19-1", + "name": "2,4,6-trimethylnonadecane", + "smiles": "CCCCCCCCCCCCCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C22H46/c1-6-7-8-9-10-11-12-13-14-15-16-17-21(4)19-22(5)18-20(2)3/h20-22H,6-19H2,1-5H3" + }, + "molarweight": 310.36, + "model_record": { + "m": 11.37815, + "sigma": 3.60381, + "epsilon_k": 220.06921 + } + }, + { + "identifier": { + "cas": "493-08-3", + "name": "chroman", + "iupac_name": "3,4-dihydro-2h-chromene", + "smiles": "c1ccc2c(c1)CCCO2", + "inchi": "InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2" + }, + "molarweight": 134.073, + "model_record": { + "m": 3.45697, + "sigma": 3.72517, + "epsilon_k": 325.75851 + } + }, + { + "identifier": { + "cas": "74-84-0", + "name": "ethane", + "iupac_name": "ethane", + "smiles": "CC", + "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" + }, + "molarweight": 30.047, + "model_record": { + "m": 1.60689, + "sigma": 3.51681, + "epsilon_k": 191.45389 + } + }, + { + "identifier": { + "cas": "37112-31-5", + "name": "1,6-anhydro-3,4-dideoxyhex-3-enopyran-2-ulose", + "iupac_name": "(1s,5r)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one", + "smiles": "O=C1C=C[C@H]2CO[C@@H]1O2", + "inchi": "InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1" + }, + "molarweight": 126.032, + "model_record": { + "m": 3.81381, + "sigma": 3.31415, + "epsilon_k": 330.34065 + } + }, + { + "identifier": { + "cas": "103-49-1", + "name": "dibenzylamine", + "iupac_name": "n-benzyl-1-phenylmethanamine", + "smiles": "c1ccc(CNCc2ccccc2)cc1", + "inchi": "InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2" + }, + "molarweight": 197.12, + "model_record": { + "m": 5.95771, + "sigma": 3.59785, + "epsilon_k": 288.65413, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "108-83-8", + "name": "diisobutyl ketone", + "iupac_name": "2,6-dimethylheptan-4-one", + "smiles": "CC(C)CC(=O)CC(C)C", + "inchi": "InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3" + }, + "molarweight": 142.136, + "model_record": { + "m": 4.53851, + "sigma": 3.73538, + "epsilon_k": 244.4656, + "mu": 2.66 + } + }, + { + "identifier": { + "cas": "111-43-3", + "name": "di-n-propyl ether", + "iupac_name": "1-propoxypropane", + "smiles": "CCCOCCC", + "inchi": "InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.45243, + "sigma": 3.70913, + "epsilon_k": 235.33454, + "mu": 1.21 + } + }, + { + "identifier": { + "cas": "756-79-6", + "name": "methyl-phosphonic acid dimethyl ester", + "iupac_name": "[methoxy(methyl)phosphoryl]oxymethane", + "smiles": "COP(C)(=O)OC", + "inchi": "InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3" + }, + "molarweight": 124.029, + "model_record": { + "m": 3.8572, + "sigma": 3.37305, + "epsilon_k": 288.31614 + } + }, + { + "identifier": { + "cas": "1502-22-3", + "name": "2-(1-cyclohexen-1-yl)cyclohexanone", + "iupac_name": "2-(cyclohexen-1-yl)cyclohexan-1-one", + "smiles": "O=C1CCCCC1C1=CCCCC1", + "inchi": "InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2" + }, + "molarweight": 178.136, + "model_record": { + "m": 4.48717, + "sigma": 3.8421, + "epsilon_k": 312.82975 + } + }, + { + "identifier": { + "cas": "2106-49-2", + "name": "3-chloro-2-fluoro-1-nitrobenzene", + "iupac_name": "1-chloro-2-fluoro-3-nitrobenzene", + "smiles": "O=[N+]([O-])c1cccc(Cl)c1F", + "inchi": "InChI=1S/C6H3ClFNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H" + }, + "molarweight": 174.984, + "model_record": { + "m": 4.93769, + "sigma": 3.2272, + "epsilon_k": 288.90613 + } + }, + { + "identifier": { + "cas": "611-15-4", + "name": "1-methyl-2-vinylbenzene", + "iupac_name": "1-ethenyl-2-methylbenzene", + "smiles": "C=Cc1ccccc1C", + "inchi": "InChI=1S/C9H10/c1-3-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3" + }, + "molarweight": 118.078, + "model_record": { + "m": 3.57059, + "sigma": 3.68275, + "epsilon_k": 287.4741 + } + }, + { + "identifier": { + "cas": "1634-04-4", + "name": "methyl tert-butyl ether (mtbe)", + "iupac_name": "2-methoxy-2-methylpropane", + "smiles": "COC(C)(C)C", + "inchi": "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" + }, + "molarweight": 88.089, + "model_record": { + "m": 2.94782, + "sigma": 3.70393, + "epsilon_k": 233.07331, + "mu": 1.36 + } + }, + { + "identifier": { + "cas": "541-05-9", + "name": "hexamethylcyclotrisiloxane", + "iupac_name": "2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6-trioxatrisilinane", + "smiles": "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1", + "inchi": "InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3" + }, + "molarweight": 222.056, + "model_record": { + "m": 4.60025, + "sigma": 4.02943, + "epsilon_k": 219.40006 + } + }, + { + "identifier": { + "cas": "75-43-4", + "name": "dichlorofluoromethane [r21]", + "iupac_name": "dichloro(fluoro)methane", + "smiles": "FC(Cl)Cl", + "inchi": "InChI=1S/CHCl2F/c2-1(3)4/h1H" + }, + "molarweight": 101.944, + "model_record": { + "m": 2.37331, + "sigma": 3.35982, + "epsilon_k": 233.61053, + "mu": 1.3 + } + }, + { + "identifier": { + "cas": "262-20-4", + "name": "phenoxathiin", + "iupac_name": "phenoxathiine", + "smiles": "c1ccc2c(c1)Oc1ccccc1S2", + "inchi": "InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H" + }, + "molarweight": 200.03, + "model_record": { + "m": 3.75443, + "sigma": 3.97879, + "epsilon_k": 382.06258 + } + }, + { + "identifier": { + "cas": "693-65-2", + "name": "dipentyl ether", + "iupac_name": "1-pentoxypentane", + "smiles": "CCCCCOCCCCC", + "inchi": "InChI=1S/C10H22O/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3" + }, + "molarweight": 158.167, + "model_record": { + "m": 4.69107, + "sigma": 3.89373, + "epsilon_k": 249.64612, + "mu": 1.2 + } + }, + { + "identifier": { + "cas": "96-22-0", + "name": "3-pentanone", + "iupac_name": "pentan-3-one", + "smiles": "CCC(=O)CC", + "inchi": "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3" + }, + "molarweight": 86.073, + "model_record": { + "m": 3.30248, + "sigma": 3.48706, + "epsilon_k": 248.98034, + "mu": 2.7 + } + }, + { + "identifier": { + "cas": "94-60-0", + "name": "dimethyl-1,4-cyclohexanedicarboxylate", + "iupac_name": "dimethyl cyclohexane-1,4-dicarboxylate", + "smiles": "COC(=O)C1CCC(C(=O)OC)CC1", + "inchi": "InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3" + }, + "molarweight": 200.105, + "model_record": { + "m": 3.21305, + "sigma": 4.34672, + "epsilon_k": 375.90064, + "mu": 2.09 + } + }, + { + "identifier": { + "cas": "124-07-2", + "name": "caprylic acid", + "iupac_name": "octanoic acid", + "smiles": "CCCCCCCC(=O)O", + "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)" + }, + "molarweight": 144.115, + "model_record": { + "m": 4.52532, + "sigma": 3.69205, + "epsilon_k": 270.90527, + "kappa_ab": 0.01011, + "epsilon_k_ab": 2924.31072, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "292-64-8", + "name": "cyclooctane", + "iupac_name": "cyclooctane", + "smiles": "C1CCCCCCC1", + "inchi": "InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2" + }, + "molarweight": 112.125, + "model_record": { + "m": 2.93798, + "sigma": 3.97827, + "epsilon_k": 303.94822 + } + }, + { + "identifier": { + "cas": "334-48-5", + "name": "capric acid", + "iupac_name": "decanoic acid", + "smiles": "CCCCCCCCCC(=O)O", + "inchi": "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)" + }, + "molarweight": 172.146, + "model_record": { + "m": 3.1246, + "sigma": 4.5, + "epsilon_k": 318.86772, + "kappa_ab": 0.00217, + "epsilon_k_ab": 4227.84719, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1732-08-7", + "name": "dimethyl ester heptanedioic acid", + "iupac_name": "dimethyl heptanedioate", + "smiles": "COC(=O)CCCCCC(=O)OC", + "inchi": "InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3" + }, + "molarweight": 188.105, + "model_record": { + "m": 7.283, + "sigma": 3.22232, + "epsilon_k": 226.76325 + } + }, + { + "identifier": { + "cas": "24800-44-0", + "name": "tripropylene glycol", + "iupac_name": "2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol", + "smiles": "CC(O)COC(C)COC(C)CO", + "inchi": "InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3" + }, + "molarweight": 192.136, + "model_record": { + "m": 6.31493, + "sigma": 3.40902, + "epsilon_k": 158.55115, + "kappa_ab": 0.32271, + "epsilon_k_ab": 1827.19417, + "na": 2.0, + "nb": 4.0 + } + }, + { + "identifier": { + "cas": "109-06-8", + "name": "2-methylpyridine", + "iupac_name": "2-methylpyridine", + "smiles": "Cc1ccccn1", + "inchi": "InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3" + }, + "molarweight": 93.058, + "model_record": { + "m": 3.03569, + "sigma": 3.53859, + "epsilon_k": 287.94192, + "mu": 2.04 + } + }, + { + "identifier": { + "cas": "117-84-0", + "name": "phthalic acid dioctyl ester", + "iupac_name": "dioctyl benzene-1,2-dicarboxylate", + "smiles": "CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC", + "inchi": "InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3" + }, + "molarweight": 390.277, + "model_record": { + "m": 11.75906, + "sigma": 3.60576, + "epsilon_k": 242.47041 + } + }, + { + "identifier": { + "cas": "10025-91-9", + "name": "antimony trichloride", + "iupac_name": "trichlorostibane", + "smiles": "[Cl-].[Cl-].[Cl-].[Sb+3]", + "inchi": "InChI=1S/3ClH.Sb/h3*1H;/q;;;+3/p-3" + }, + "molarweight": 225.81, + "model_record": { + "m": 2.65735, + "sigma": 3.54994, + "epsilon_k": 368.35714, + "mu": 3.93 + } + }, + { + "identifier": { + "cas": "111-40-0", + "name": "diethylenetriamine", + "iupac_name": "n'-(2-aminoethyl)ethane-1,2-diamine", + "smiles": "NCCNCCN", + "inchi": "InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2" + }, + "molarweight": 103.111, + "model_record": { + "m": 3.74055, + "sigma": 3.48881, + "epsilon_k": 295.03128, + "kappa_ab": 0.02545, + "epsilon_k_ab": 767.85184, + "na": 3.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "4536-23-6", + "name": "2-methylhexanoic acid", + "iupac_name": "2-methylhexanoic acid", + "smiles": "CCCCC(C)C(=O)O", + "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)" + }, + "molarweight": 130.099, + "model_record": { + "m": 5.73449, + "sigma": 2.85689, + "epsilon_k": 96.27318, + "kappa_ab": 0.53373, + "epsilon_k_ab": 4687.23659, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "108-03-2", + "name": "1-nitropropane", + "iupac_name": "1-nitropropane", + "smiles": "CCC[N+](=O)[O-]", + "inchi": "InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3" + }, + "molarweight": 89.048, + "model_record": { + "m": 3.02853, + "sigma": 3.43362, + "epsilon_k": 269.74726, + "mu": 3.66 + } + }, + { + "identifier": { + "cas": "589-43-5", + "name": "2,4-dimethylhexane", + "iupac_name": "2,4-dimethylhexane", + "smiles": "CCC(C)CC(C)C", + "inchi": "InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.45038, + "sigma": 3.95994, + "epsilon_k": 244.70926 + } + }, + { + "identifier": { + "cas": "5617-41-4", + "name": "heptylcyclohexane", + "iupac_name": "heptylcyclohexane", + "smiles": "CCCCCCCC1CCCCC1", + "inchi": "InChI=1S/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3" + }, + "molarweight": 182.203, + "model_record": { + "m": 4.95524, + "sigma": 3.986, + "epsilon_k": 273.21075 + } + }, + { + "identifier": { + "cas": "121-45-9", + "name": "trimethylphosphite", + "iupac_name": "trimethyl phosphite", + "smiles": "COP(OC)OC", + "inchi": "InChI=1S/C3H9O3P/c1-4-7(5-2)6-3/h1-3H3" + }, + "molarweight": 124.029, + "model_record": { + "m": 3.49527, + "sigma": 3.54552, + "epsilon_k": 251.31834 + } + }, + { + "identifier": { + "cas": "2868-37-3", + "name": "methyl ester cyclopropanecarboxylic acid", + "iupac_name": "methyl cyclopropanecarboxylate", + "smiles": "COC(=O)C1CC1", + "inchi": "InChI=1S/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3" + }, + "molarweight": 100.052, + "model_record": { + "m": 3.57214, + "sigma": 3.34202, + "epsilon_k": 256.0509 + } + }, + { + "identifier": { + "cas": "7803-62-5", + "name": "silane", + "iupac_name": "silane", + "smiles": "[SiH4]", + "inchi": "InChI=1S/H4Si/h1H4" + }, + "molarweight": 32.008, + "model_record": { + "m": 1.344, + "sigma": 3.73738, + "epsilon_k": 183.37799 + } + }, + { + "identifier": { + "cas": "108-31-6", + "name": "maleic anhydride", + "iupac_name": "furan-2,5-dione", + "smiles": "O=C1C=CC(=O)O1", + "inchi": "InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H" + }, + "molarweight": 98.0, + "model_record": { + "m": 3.00335, + "sigma": 3.27402, + "epsilon_k": 320.56081, + "mu": 4.0 + } + }, + { + "identifier": { + "cas": "95-63-6", + "name": "1,2,4-trimethylbenzene", + "iupac_name": "1,2,4-trimethylbenzene", + "smiles": "Cc1ccc(C)c(C)c1", + "inchi": "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" + }, + "molarweight": 120.094, + "model_record": { + "m": 3.38569, + "sigma": 3.83005, + "epsilon_k": 293.80602 + } + }, + { + "identifier": { + "cas": "2690-08-6", + "name": "di-n-octyl thioether", + "iupac_name": "1-octylsulfanyloctane", + "smiles": "CCCCCCCCSCCCCCCCC", + "inchi": "InChI=1S/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" + }, + "molarweight": 258.238, + "model_record": { + "m": 5.87615, + "sigma": 4.20886, + "epsilon_k": 291.2055, + "mu": 1.55 + } + }, + { + "identifier": { + "cas": "542-55-2", + "name": "isobutyl formate", + "iupac_name": "2-methylpropyl formate", + "smiles": "CC(C)COC=O", + "inchi": "InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3" + }, + "molarweight": 102.068, + "model_record": { + "m": 3.85433, + "sigma": 3.38973, + "epsilon_k": 229.59887, + "mu": 1.9 + } + }, + { + "identifier": { + "cas": "2847-72-5", + "name": "4-methyldecane", + "iupac_name": "4-methyldecane", + "smiles": "CCCCCCC(C)CCC", + "inchi": "InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3" + }, + "molarweight": 156.188, + "model_record": { + "m": 4.70706, + "sigma": 3.92595, + "epsilon_k": 249.4918 + } + }, + { + "identifier": { + "cas": "4151-69-3", + "name": "2,2-dimethyl-3,4-dithiahexane", + "iupac_name": "2-(ethyldisulfanyl)-2-methylpropane", + "smiles": "CCSSC(C)(C)C", + "inchi": "InChI=1S/C6H14S2/c1-5-7-8-6(2,3)4/h5H2,1-4H3" + }, + "molarweight": 150.054, + "model_record": { + "m": 3.74374, + "sigma": 3.87157, + "epsilon_k": 278.55735 + } + }, + { + "identifier": { + "cas": "629-59-4", + "name": "tetradecane", + "iupac_name": "tetradecane", + "smiles": "CCCCCCCCCCCCCC", + "inchi": "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" + }, + "molarweight": 198.235, + "model_record": { + "m": 6.01753, + "sigma": 3.82609, + "epsilon_k": 252.65629 + } + }, + { + "identifier": { + "cas": "3681-78-5", + "name": "dodecanoic acid, propyl ester", + "iupac_name": "propyl dodecanoate", + "smiles": "CCCCCCCCCCCC(=O)OCCC", + "inchi": "InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-15(16)17-14-4-2/h3-14H2,1-2H3" + }, + "molarweight": 242.225, + "model_record": { + "m": 6.39639, + "sigma": 3.95331, + "epsilon_k": 266.42306 + } + }, + { + "identifier": { + "cas": "60-24-2", + "name": "2-mercapto ethanol", + "iupac_name": "2-sulfanylethanol", + "smiles": "OCCS", + "inchi": "InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2" + }, + "molarweight": 78.014, + "model_record": { + "m": 1.21331, + "sigma": 4.5, + "epsilon_k": 531.31282, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2430.15659, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "1455-13-6", + "name": "o-deuteromethanol", + "iupac_name": "deuteriooxymethane", + "smiles": "[2H]OC", + "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3/i2D" + }, + "molarweight": 32.026, + "model_record": { + "m": 2.85208, + "sigma": 2.60052, + "epsilon_k": 184.3475, + "kappa_ab": 0.14673, + "epsilon_k_ab": 2138.1465, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "693-02-7", + "name": "1-hexyne", + "iupac_name": "hex-1-yne", + "smiles": "C#CCCCC", + "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3" + }, + "molarweight": 82.078, + "model_record": { + "m": 3.19065, + "sigma": 3.57921, + "epsilon_k": 236.30656, + "mu": 0.83 + } + }, + { + "identifier": { + "cas": "13195-76-1", + "name": "boric acid, triisobutyl ester", + "iupac_name": "tris(2-methylpropyl) borate", + "smiles": "CC(C)COB(OCC(C)C)OCC(C)C", + "inchi": "InChI=1S/C12H27BO3/c1-10(2)7-14-13(15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3" + }, + "molarweight": 230.205, + "model_record": { + "m": 5.8444, + "sigma": 3.97656, + "epsilon_k": 232.52772 + } + }, + { + "identifier": { + "cas": "109-92-2", + "name": "ethyl vinyl ether", + "iupac_name": "ethenoxyethane", + "smiles": "C=COCC", + "inchi": "InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3" + }, + "molarweight": 72.058, + "model_record": { + "m": 2.73707, + "sigma": 3.51065, + "epsilon_k": 232.75307, + "mu": 0.98 + } + }, + { + "identifier": { + "cas": "109-55-7", + "name": "3-n,n-dimethylaminopropylamine", + "iupac_name": "n',n'-dimethylpropane-1,3-diamine", + "smiles": "CN(C)CCCN", + "inchi": "InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3" + }, + "molarweight": 102.116, + "model_record": { + "m": 1.99434, + "sigma": 4.5, + "epsilon_k": 335.75613, + "kappa_ab": 0.00722, + "epsilon_k_ab": 1662.47489, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "627-30-5", + "name": "3-chloro-1-propanol", + "iupac_name": "3-chloropropan-1-ol", + "smiles": "OCCCCl", + "inchi": "InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2" + }, + "molarweight": 94.019, + "model_record": { + "m": 1.84362, + "sigma": 4.07204, + "epsilon_k": 417.56519, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3248.51627, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "110-19-0", + "name": "isobutyl acetate", + "iupac_name": "2-methylpropyl acetate", + "smiles": "CC(=O)OCC(C)C", + "inchi": "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 4.04851, + "sigma": 3.49676, + "epsilon_k": 233.32721, + "mu": 1.9 + } + }, + { + "identifier": { + "cas": "628-05-7", + "name": "1-nitropentane", + "iupac_name": "1-nitropentane", + "smiles": "CCCCC[N+](=O)[O-]", + "inchi": "InChI=1S/C5H11NO2/c1-2-3-4-5-6(7)8/h2-5H2,1H3" + }, + "molarweight": 117.079, + "model_record": { + "m": 3.73868, + "sigma": 3.56612, + "epsilon_k": 284.29554 + } + }, + { + "identifier": { + "cas": "111-69-3", + "name": "1,4-dicyanobutane", + "iupac_name": "hexanedinitrile", + "smiles": "N#CCCCCC#N", + "inchi": "InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2" + }, + "molarweight": 108.069, + "model_record": { + "m": 3.37751, + "sigma": 3.67695, + "epsilon_k": 384.95254, + "mu": 3.75 + } + }, + { + "identifier": { + "cas": "74-96-4", + "name": "ethyl bromide", + "iupac_name": "bromoethane", + "smiles": "CCBr", + "inchi": "InChI=1S/C2H5Br/c1-2-3/h2H2,1H3" + }, + "molarweight": 107.957, + "model_record": { + "m": 2.16801, + "sigma": 3.52926, + "epsilon_k": 266.03019, + "mu": 2.03 + } + }, + { + "identifier": { + "cas": "101-84-8", + "name": "diphenyl ether", + "iupac_name": "phenoxybenzene", + "smiles": "c1ccc(Oc2ccccc2)cc1", + "inchi": "InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" + }, + "molarweight": 170.073, + "model_record": { + "m": 4.07429, + "sigma": 3.80837, + "epsilon_k": 320.66953, + "mu": 1.1 + } + }, + { + "identifier": { + "cas": "1678-91-7", + "name": "ethylcyclohexane", + "iupac_name": "ethylcyclohexane", + "smiles": "CCC1CCCCC1", + "inchi": "InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.01815, + "sigma": 4.01325, + "epsilon_k": 282.88454 + } + }, + { + "identifier": { + "cas": "124-13-0", + "name": "octanal", + "iupac_name": "octanal", + "smiles": "CCCCCCCC=O", + "inchi": "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3" + }, + "molarweight": 128.12, + "model_record": { + "m": 4.85974, + "sigma": 3.50489, + "epsilon_k": 242.67706 + } + }, + { + "identifier": { + "cas": "111-83-1", + "name": "1-bromooctane", + "iupac_name": "1-bromooctane", + "smiles": "CCCCCCCCBr", + "inchi": "InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3" + }, + "molarweight": 192.051, + "model_record": { + "m": 4.61552, + "sigma": 3.71917, + "epsilon_k": 263.54047 + } + }, + { + "identifier": { + "cas": "2882-96-4", + "name": "3-methylpentadecane", + "iupac_name": "3-methylpentadecane", + "smiles": "CCCCCCCCCCCCC(C)CC", + "inchi": "InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)5-2/h16H,4-15H2,1-3H3" + }, + "molarweight": 226.266, + "model_record": { + "m": 6.28891, + "sigma": 4.01586, + "epsilon_k": 259.59388 + } + }, + { + "identifier": { + "cas": "112-80-1", + "name": "oleic acid", + "iupac_name": "(z)-octadec-9-enoic acid", + "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O", + "inchi": "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-" + }, + "molarweight": 282.256, + "model_record": { + "m": 12.31107, + "sigma": 3.29467, + "epsilon_k": 227.04936, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3285.41235, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1639-09-4", + "name": "1-heptanethiol", + "iupac_name": "heptane-1-thiol", + "smiles": "CCCCCCCS", + "inchi": "InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3" + }, + "molarweight": 132.097, + "model_record": { + "m": 2.47315, + "sigma": 4.5, + "epsilon_k": 309.40705, + "kappa_ab": 0.07962, + "epsilon_k_ab": 1609.12075, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "4253-91-2", + "name": "dipropylsulfoxide", + "iupac_name": "1-propylsulfinylpropane", + "smiles": "CCCS(=O)CCC", + "inchi": "InChI=1S/C6H14OS/c1-3-5-8(7)6-4-2/h3-6H2,1-2H3" + }, + "molarweight": 134.077, + "model_record": { + "m": 3.93054, + "sigma": 3.69634, + "epsilon_k": 314.805 + } + }, + { + "identifier": { + "cas": "123-39-7", + "name": "n-methylformamide", + "iupac_name": "n-methylformamide", + "smiles": "CN=CO", + "inchi": "InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)" + }, + "molarweight": 59.037, + "model_record": { + "m": 3.99182, + "sigma": 2.69434, + "epsilon_k": 199.96711, + "kappa_ab": 0.9, + "epsilon_k_ab": 2611.99891, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "16747-50-5", + "name": "1-methyl-1-ethylcyclopentane", + "iupac_name": "1-ethyl-1-methylcyclopentane", + "smiles": "CCC1(C)CCCC1", + "inchi": "InChI=1S/C8H16/c1-3-8(2)6-4-5-7-8/h3-7H2,1-2H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 2.96806, + "sigma": 4.0176, + "epsilon_k": 277.98748 + } + }, + { + "identifier": { + "cas": "616-39-7", + "name": "methyl diethyl amine", + "iupac_name": "n-ethyl-n-methylethanamine", + "smiles": "CCN(C)CC", + "inchi": "InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3" + }, + "molarweight": 87.105, + "model_record": { + "m": 2.97431, + "sigma": 3.74285, + "epsilon_k": 239.8109 + } + }, + { + "identifier": { + "cas": "135-19-3", + "name": "2-naphthol", + "iupac_name": "naphthalen-2-ol", + "smiles": "Oc1ccc2ccccc2c1", + "inchi": "InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H" + }, + "molarweight": 144.058, + "model_record": { + "m": 2.98372, + "sigma": 3.9732, + "epsilon_k": 368.17562, + "kappa_ab": 0.02699, + "epsilon_k_ab": 2629.51966, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "107-92-6", + "name": "butyric acid", + "iupac_name": "butanoic acid", + "smiles": "CCCC(=O)O", + "inchi": "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" + }, + "molarweight": 88.052, + "model_record": { + "m": 4.70085, + "sigma": 2.98499, + "epsilon_k": 212.88224, + "kappa_ab": 0.30395, + "epsilon_k_ab": 1819.92307, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "26186-02-7", + "name": "1-tridecyne", + "iupac_name": "tridec-1-yne", + "smiles": "C#CCCCCCCCCCCC", + "inchi": "InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1H,4-13H2,2H3" + }, + "molarweight": 180.188, + "model_record": { + "m": 5.25167, + "sigma": 3.92218, + "epsilon_k": 260.47712 + } + }, + { + "identifier": { + "cas": "14073-97-3", + "name": "(-)-menthone", + "iupac_name": "(2s,5r)-5-methyl-2-propan-2-ylcyclohexan-1-one", + "smiles": "CC(C)[C@@H]1CC[C@@H](C)CC1=O", + "inchi": "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1" + }, + "molarweight": 154.136, + "model_record": { + "m": 3.96459, + "sigma": 3.9266, + "epsilon_k": 289.85394 + } + }, + { + "identifier": { + "cas": "868-30-4", + "name": "diethylaminoborondichloride", + "iupac_name": "n-dichloroboranyl-n-ethylethanamine", + "smiles": "CCN(CC)B(Cl)Cl", + "inchi": "InChI=1S/C4H10BCl2N/c1-3-8(4-2)5(6)7/h3-4H2,1-2H3" + }, + "molarweight": 153.028, + "model_record": { + "m": 3.02409, + "sigma": 4.03411, + "epsilon_k": 293.66741 + } + }, + { + "identifier": { + "cas": "141-79-7", + "name": "4-methyl-3-penten-2-one", + "iupac_name": "4-methylpent-3-en-2-one", + "smiles": "CC(=O)C=C(C)C", + "inchi": "InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3" + }, + "molarweight": 98.073, + "model_record": { + "m": 3.43643, + "sigma": 3.55419, + "epsilon_k": 258.36419, + "mu": 3.21 + } + }, + { + "identifier": { + "cas": "619-99-8", + "name": "3-ethylhexane", + "iupac_name": "3-ethylhexane", + "smiles": "CCCC(CC)CC", + "inchi": "InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.53517, + "sigma": 3.90208, + "epsilon_k": 248.39319 + } + }, + { + "identifier": { + "cas": "7722-84-1", + "name": "hydrogen peroxide", + "iupac_name": "hydrogen peroxide", + "smiles": "OO", + "inchi": "InChI=1S/H2O2/c1-2/h1-2H" + }, + "molarweight": 34.005, + "model_record": { + "m": 3.12821, + "sigma": 2.17312, + "epsilon_k": 159.79095, + "kappa_ab": 0.34561, + "epsilon_k_ab": 1852.17704, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "97-63-2", + "name": "ethyl methacrylate", + "iupac_name": "ethyl 2-methylprop-2-enoate", + "smiles": "C=C(C)C(=O)OCC", + "inchi": "InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3" + }, + "molarweight": 114.068, + "model_record": { + "m": 2.8576, + "sigma": 3.89269, + "epsilon_k": 283.49464, + "mu": 2.15 + } + }, + { + "identifier": { + "cas": "78-70-6", + "name": "linalool (racemic mixture)", + "iupac_name": "3,7-dimethylocta-1,6-dien-3-ol", + "smiles": "C=CC(C)(O)CCC=C(C)C", + "inchi": "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3" + }, + "molarweight": 154.136, + "model_record": { + "m": 4.75444, + "sigma": 3.74842, + "epsilon_k": 253.73226, + "kappa_ab": 0.00615, + "epsilon_k_ab": 1928.38283, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "98-83-9", + "name": "alpha-methyl styrene", + "iupac_name": "prop-1-en-2-ylbenzene", + "smiles": "C=C(C)c1ccccc1", + "inchi": "InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3" + }, + "molarweight": 118.078, + "model_record": { + "m": 3.6247, + "sigma": 3.66263, + "epsilon_k": 281.62778 + } + }, + { + "identifier": { + "cas": "107-03-9", + "name": "1-propanethiol", + "iupac_name": "propane-1-thiol", + "smiles": "CCCS", + "inchi": "InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3" + }, + "molarweight": 76.035, + "model_record": { + "m": 2.29461, + "sigma": 3.74583, + "epsilon_k": 282.53913, + "kappa_ab": 0.03038, + "epsilon_k_ab": 644.97504, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7697-37-2", + "name": "nitric acid", + "iupac_name": "nitric acid", + "smiles": "O=[N+]([O-])O", + "inchi": "InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)" + }, + "molarweight": 62.996, + "model_record": { + "m": 2.1758, + "sigma": 2.98625, + "epsilon_k": 334.02803, + "kappa_ab": 0.0001, + "epsilon_k_ab": 1932.6196, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "603-35-0", + "name": "triphenylphosphine", + "iupac_name": "triphenylphosphane", + "smiles": "c1ccc(P(c2ccccc2)c2ccccc2)cc1", + "inchi": "InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H" + }, + "molarweight": 262.091, + "model_record": { + "m": 4.01103, + "sigma": 4.44563, + "epsilon_k": 398.11092, + "mu": 1.39 + } + }, + { + "identifier": { + "cas": "107-06-2", + "name": "1,2-dichloroethane", + "iupac_name": "1,2-dichloroethane", + "smiles": "ClCCCl", + "inchi": "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" + }, + "molarweight": 97.969, + "model_record": { + "m": 2.60845, + "sigma": 3.42068, + "epsilon_k": 280.76296, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "106-88-7", + "name": "1,2-epoxybutane", + "iupac_name": "2-ethyloxirane", + "smiles": "CCC1CO1", + "inchi": "InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3" + }, + "molarweight": 72.058, + "model_record": { + "m": 2.82623, + "sigma": 3.40913, + "epsilon_k": 248.43336, + "mu": 2.01 + } + }, + { + "identifier": { + "cas": "2050-92-2", + "name": "dipentylamine", + "iupac_name": "n-pentylpentan-1-amine", + "smiles": "CCCCCNCCCCC", + "inchi": "InChI=1S/C10H23N/c1-3-5-7-9-11-10-8-6-4-2/h11H,3-10H2,1-2H3" + }, + "molarweight": 157.183, + "model_record": { + "m": 2.56902, + "sigma": 4.5, + "epsilon_k": 144.03655, + "kappa_ab": 0.05686, + "epsilon_k_ab": 4342.09561, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1962-75-0", + "name": "terephthalic acid dibutyl ester", + "iupac_name": "dibutyl benzene-1,4-dicarboxylate", + "smiles": "CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1", + "inchi": "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" + }, + "molarweight": 278.152, + "model_record": { + "m": 7.70104, + "sigma": 3.65909, + "epsilon_k": 270.08074, + "mu": 2.53 + } + }, + { + "identifier": { + "cas": "109-97-7", + "name": "pyrrole", + "iupac_name": "1h-pyrrole", + "smiles": "c1cc[nH]c1", + "inchi": "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H" + }, + "molarweight": 67.042, + "model_record": { + "m": 3.16806, + "sigma": 3.1028, + "epsilon_k": 290.63755, + "mu": 1.84 + } + }, + { + "identifier": { + "cas": "1115-99-7", + "name": "triethylgallium", + "iupac_name": "triethylgallane", + "smiles": "[CH2]C.[CH2]C.[CH2]C.[Ga]", + "inchi": "InChI=1S/3C2H5.Ga/c3*1-2;/h3*1H2,2H3;" + }, + "molarweight": 156.043, + "model_record": { + "m": 3.72266, + "sigma": 3.75578, + "epsilon_k": 261.81455 + } + }, + { + "identifier": { + "cas": "75-38-7", + "name": "1,1-difluoroethene", + "iupac_name": "1,1-difluoroethene", + "smiles": "C=C(F)F", + "inchi": "InChI=1S/C2H2F2/c1-2(3)4/h1H2" + }, + "molarweight": 64.012, + "model_record": { + "m": 2.0273, + "sigma": 3.28538, + "epsilon_k": 164.01206, + "mu": 1.38 + } + }, + { + "identifier": { + "cas": "19329-89-6", + "name": "isoamyl lactate", + "iupac_name": "3-methylbutyl 2-hydroxypropanoate", + "smiles": "CC(C)CCOC(=O)C(C)O", + "inchi": "InChI=1S/C8H16O3/c1-6(2)4-5-11-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3" + }, + "molarweight": 160.11, + "model_record": { + "m": 2.84264, + "sigma": 4.38338, + "epsilon_k": 332.43574, + "kappa_ab": 0.01101, + "epsilon_k_ab": 1163.29163, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "359-11-5", + "name": "trifluoroethene (r1123)", + "iupac_name": "1,1,2-trifluoroethene", + "smiles": "FC=C(F)F", + "inchi": "InChI=1S/C2HF3/c3-1-2(4)5/h1H" + }, + "molarweight": 82.003, + "model_record": { + "m": 4.32882, + "sigma": 2.50921, + "epsilon_k": 130.0238, + "mu": 1.4 + } + }, + { + "identifier": { + "cas": "13509-27-8", + "name": "methyl phenyl carbonate", + "iupac_name": "methyl phenyl carbonate", + "smiles": "COC(=O)Oc1ccccc1", + "inchi": "InChI=1S/C8H8O3/c1-10-8(9)11-7-5-3-2-4-6-7/h2-6H,1H3" + }, + "molarweight": 152.047, + "model_record": { + "m": 3.91714, + "sigma": 3.62479, + "epsilon_k": 302.94046 + } + }, + { + "identifier": { + "cas": "638-45-9", + "name": "1-iodohexane", + "iupac_name": "1-iodohexane", + "smiles": "CCCCCCI", + "inchi": "InChI=1S/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3" + }, + "molarweight": 212.006, + "model_record": { + "m": 3.60779, + "sigma": 3.83679, + "epsilon_k": 288.14921, + "mu": 1.94 + } + }, + { + "identifier": { + "cas": "495-40-9", + "name": "propyl phenyl ketone", + "iupac_name": "1-phenylbutan-1-one", + "smiles": "CCCC(=O)c1ccccc1", + "inchi": "InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" + }, + "molarweight": 148.089, + "model_record": { + "m": 5.58327, + "sigma": 3.3315, + "epsilon_k": 259.03428 + } + }, + { + "identifier": { + "cas": "122-60-1", + "name": "2-phenoxymethyloxirane", + "iupac_name": "2-(phenoxymethyl)oxirane", + "smiles": "c1ccc(OCC2CO2)cc1", + "inchi": "InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2" + }, + "molarweight": 150.068, + "model_record": { + "m": 5.54909, + "sigma": 3.24766, + "epsilon_k": 270.07146 + } + }, + { + "identifier": { + "cas": "375-96-2", + "name": "perfluorononane", + "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-icosafluorononane", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C9F20/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)29" + }, + "molarweight": 487.968, + "model_record": { + "m": 6.50662, + "sigma": 3.72925, + "epsilon_k": 180.65081 + } + }, + { + "identifier": { + "cas": "1187-58-2", + "name": "n-methyl propanamide", + "iupac_name": "n-methylpropanamide", + "smiles": "CCC(O)=NC", + "inchi": "InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6)" + }, + "molarweight": 87.068, + "model_record": { + "m": 1.57302, + "sigma": 4.46282, + "epsilon_k": 550.0, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7642-10-6", + "name": "cis-3-heptene", + "iupac_name": "(z)-hept-3-ene", + "smiles": "CC/C=C\\CCC", + "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5-" + }, + "molarweight": 98.11, + "model_record": { + "m": 3.34582, + "sigma": 3.7832, + "epsilon_k": 243.01149 + } + }, + { + "identifier": { + "cas": "103-73-1", + "name": "ethoxybenzene", + "iupac_name": "ethoxybenzene", + "smiles": "CCOc1ccccc1", + "inchi": "InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3" + }, + "molarweight": 122.073, + "model_record": { + "m": 3.82096, + "sigma": 3.57923, + "epsilon_k": 277.62899, + "mu": 1.40003 + } + }, + { + "identifier": { + "cas": "112-41-4", + "name": "1-dodecene", + "iupac_name": "dodec-1-ene", + "smiles": "C=CCCCCCCCCCC", + "inchi": "InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3" + }, + "molarweight": 168.188, + "model_record": { + "m": 5.4321, + "sigma": 3.81379, + "epsilon_k": 245.17208 + } + }, + { + "identifier": { + "cas": "66205-02-5", + "name": "7-butyl-1-hexyl-1,2,3,4-tetrahydronaphthalene", + "iupac_name": "7-butyl-1-hexyl-1,2,3,4-tetrahydronaphthalene", + "smiles": "CCCCCCC1CCCc2ccc(CCCC)cc21", + "inchi": "InChI=1S/C20H32/c1-3-5-7-8-11-18-12-9-13-19-15-14-17(10-6-4-2)16-20(18)19/h14-16,18H,3-13H2,1-2H3" + }, + "molarweight": 272.25, + "model_record": { + "m": 6.85127, + "sigma": 3.97592, + "epsilon_k": 281.09717 + } + }, + { + "identifier": { + "cas": "7439-90-9", + "name": "krypton", + "iupac_name": "krypton", + "smiles": "[Kr]", + "inchi": "InChI=1S/Kr" + }, + "molarweight": 83.912, + "model_record": { + "m": 1.0, + "sigma": 3.60769, + "epsilon_k": 164.02057 + } + }, + { + "identifier": { + "cas": "428-92-2", + "name": "2-chloro-1,1,2-trifluoroethylchloromethyl ether", + "iupac_name": "2-chloro-1-(chloromethoxy)-1,1,2-trifluoroethane", + "smiles": "FC(Cl)C(F)(F)OCCl", + "inchi": "InChI=1S/C3H3Cl2F3O/c4-1-9-3(7,8)2(5)6/h2H,1H2" + }, + "molarweight": 181.951, + "model_record": { + "m": 4.26827, + "sigma": 3.31308, + "epsilon_k": 227.29125 + } + }, + { + "identifier": { + "cas": "84-69-5", + "name": "phthalic acid diisobutyl ester", + "iupac_name": "bis(2-methylpropyl) benzene-1,2-dicarboxylate", + "smiles": "CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C", + "inchi": "InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3" + }, + "molarweight": 278.152, + "model_record": { + "m": 7.45512, + "sigma": 3.69998, + "epsilon_k": 262.59779 + } + }, + { + "identifier": { + "cas": "108-18-9", + "name": "diisopropylamine", + "iupac_name": "n-propan-2-ylpropan-2-amine", + "smiles": "CC(C)NC(C)C", + "inchi": "InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3" + }, + "molarweight": 101.12, + "model_record": { + "m": 3.24426, + "sigma": 3.8504, + "epsilon_k": 227.62511, + "kappa_ab": 0.36957, + "epsilon_k_ab": 428.58459, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1067-08-9", + "name": "3-methyl-3-ethylpentane", + "iupac_name": "3-ethyl-3-methylpentane", + "smiles": "CCC(C)(CC)CC", + "inchi": "InChI=1S/C8H18/c1-5-8(4,6-2)7-3/h5-7H2,1-4H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.09421, + "sigma": 4.06572, + "epsilon_k": 266.92626 + } + }, + { + "identifier": { + "cas": "17312-77-5", + "name": "2,3-dimethylundecane", + "iupac_name": "2,3-dimethylundecane", + "smiles": "CCCCCCCCC(C)C(C)C", + "inchi": "InChI=1S/C13H28/c1-5-6-7-8-9-10-11-13(4)12(2)3/h12-13H,5-11H2,1-4H3" + }, + "molarweight": 184.219, + "model_record": { + "m": 4.88341, + "sigma": 4.08206, + "epsilon_k": 264.31308 + } + }, + { + "identifier": { + "cas": "6163-66-2", + "name": "di-tert-butyl ether", + "iupac_name": "2-methyl-2-[(2-methylpropan-2-yl)oxy]propane", + "smiles": "CC(C)(C)OC(C)(C)C", + "inchi": "InChI=1S/C8H18O/c1-7(2,3)9-8(4,5)6/h1-6H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 3.58624, + "sigma": 3.95209, + "epsilon_k": 237.30769, + "mu": 1.21 + } + }, + { + "identifier": { + "cas": "10147-36-1", + "name": "propanesulfonyl chloride", + "iupac_name": "propane-1-sulfonyl chloride", + "smiles": "CCCS(=O)(=O)Cl", + "inchi": "InChI=1S/C3H7ClO2S/c1-2-3-7(4,5)6/h2-3H2,1H3" + }, + "molarweight": 141.986, + "model_record": { + "m": 3.44022, + "sigma": 3.57119, + "epsilon_k": 312.8655 + } + }, + { + "identifier": { + "cas": "109-60-4", + "name": "propyl acetate", + "iupac_name": "propyl acetate", + "smiles": "CCCOC(C)=O", + "inchi": "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" + }, + "molarweight": 102.068, + "model_record": { + "m": 3.81902, + "sigma": 3.40421, + "epsilon_k": 233.62688, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "587-03-1", + "name": "3-methylbenzyl alcohol", + "iupac_name": "(3-methylphenyl)methanol", + "smiles": "Cc1cccc(CO)c1", + "inchi": "InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3" + }, + "molarweight": 122.073, + "model_record": { + "m": 7.43098, + "sigma": 2.88488, + "epsilon_k": 224.7756, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3158.02548, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1795-17-1", + "name": "n-dodecylcyclohexane", + "iupac_name": "dodecylcyclohexane", + "smiles": "CCCCCCCCCCCCC1CCCCC1", + "inchi": "InChI=1S/C18H36/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h18H,2-17H2,1H3" + }, + "molarweight": 252.282, + "model_record": { + "m": 8.08947, + "sigma": 3.75168, + "epsilon_k": 246.30357 + } + }, + { + "identifier": { + "cas": "111-14-8", + "name": "heptanoic acid", + "iupac_name": "heptanoic acid", + "smiles": "CCCCCCC(=O)O", + "inchi": "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)" + }, + "molarweight": 130.099, + "model_record": { + "m": 5.92099, + "sigma": 3.23324, + "epsilon_k": 248.24152, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3860.065, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "519-73-3", + "name": "triphenylmethane", + "iupac_name": "benzhydrylbenzene", + "smiles": "c1ccc(C(c2ccccc2)c2ccccc2)cc1", + "inchi": "InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H" + }, + "molarweight": 244.125, + "model_record": { + "m": 5.45854, + "sigma": 3.93054, + "epsilon_k": 322.75418 + } + }, + { + "identifier": { + "cas": "127-17-3", + "name": "pyruvic acid [2-oxo-propionic acid]", + "iupac_name": "2-oxopropanoic acid", + "smiles": "CC(=O)C(=O)O", + "inchi": "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)" + }, + "molarweight": 88.016, + "model_record": { + "m": 4.12024, + "sigma": 2.77065, + "epsilon_k": 164.58826, + "kappa_ab": 0.09101, + "epsilon_k_ab": 3105.16621, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "75-56-9", + "name": "1,2-propylene oxide", + "iupac_name": "2-methyloxirane", + "smiles": "CC1CO1", + "inchi": "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3" + }, + "molarweight": 58.042, + "model_record": { + "m": 2.52752, + "sigma": 3.2733, + "epsilon_k": 241.47794, + "mu": 2.01 + } + }, + { + "identifier": { + "cas": "111-66-0", + "name": "1-octene", + "iupac_name": "oct-1-ene", + "smiles": "C=CCCCCCC", + "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.78331, + "sigma": 3.79804, + "epsilon_k": 241.90583 + } + }, + { + "identifier": { + "cas": "75-08-1", + "name": "ethanethiol", + "iupac_name": "ethanethiol", + "smiles": "CCS", + "inchi": "InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3" + }, + "molarweight": 62.019, + "model_record": { + "m": 2.31357, + "sigma": 3.44293, + "epsilon_k": 262.63287, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "592-42-7", + "name": "1,5-hexadiene", + "iupac_name": "hexa-1,5-diene", + "smiles": "C=CCCC=C", + "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2" + }, + "molarweight": 82.078, + "model_record": { + "m": 2.70851, + "sigma": 3.82118, + "epsilon_k": 248.0981 + } + }, + { + "identifier": { + "cas": "91-57-6", + "name": "2-methylnaphthalene", + "iupac_name": "2-methylnaphthalene", + "smiles": "Cc1ccc2ccccc2c1", + "inchi": "InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3" + }, + "molarweight": 142.078, + "model_record": { + "m": 3.20464, + "sigma": 3.99261, + "epsilon_k": 355.29216 + } + }, + { + "identifier": { + "cas": "10026-04-7", + "name": "tetrachlorosilane", + "iupac_name": "tetrachlorosilane", + "smiles": "Cl[Si](Cl)(Cl)Cl", + "inchi": "InChI=1S/Cl4Si/c1-5(2,3)4" + }, + "molarweight": 167.852, + "model_record": { + "m": 2.58094, + "sigma": 3.8323, + "epsilon_k": 254.38238 + } + }, + { + "identifier": { + "cas": "110-58-7", + "name": "1-aminopentane", + "iupac_name": "pentan-1-amine", + "smiles": "CCCCCN", + "inchi": "InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3" + }, + "molarweight": 87.105, + "model_record": { + "m": 3.24364, + "sigma": 3.64534, + "epsilon_k": 237.87493, + "kappa_ab": 0.15168, + "epsilon_k_ab": 1005.52848, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "2442-49-1", + "name": "tetracosanoic acid, methyl ester", + "iupac_name": "methyl tetracosanoate", + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC", + "inchi": "InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3" + }, + "molarweight": 382.381, + "model_record": { + "m": 23.32288, + "sigma": 2.92015, + "epsilon_k": 186.45747 + } + }, + { + "identifier": { + "cas": "6291-84-5", + "name": "n-methylpropane-1,3-diamine", + "iupac_name": "n'-methylpropane-1,3-diamine", + "smiles": "CNCCCN", + "inchi": "InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3" + }, + "molarweight": 88.1, + "model_record": { + "m": 2.26839, + "sigma": 4.05107, + "epsilon_k": 340.08937, + "kappa_ab": 0.00066, + "epsilon_k_ab": 1907.1663, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "103-63-9", + "name": "(2-bromoethyl)benzene", + "iupac_name": "2-bromoethylbenzene", + "smiles": "BrCCc1ccccc1", + "inchi": "InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2" + }, + "molarweight": 183.989, + "model_record": { + "m": 4.17793, + "sigma": 3.56695, + "epsilon_k": 293.32117 + } + }, + { + "identifier": { + "cas": "97-72-3", + "name": "2-methyl-propionic anhydride", + "iupac_name": "2-methylpropanoyl 2-methylpropanoate", + "smiles": "CC(C)C(=O)OC(=O)C(C)C", + "inchi": "InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3" + }, + "molarweight": 158.094, + "model_record": { + "m": 4.6442, + "sigma": 3.6466, + "epsilon_k": 253.47293 + } + }, + { + "identifier": { + "cas": "71-36-3", + "name": "1-butanol", + "iupac_name": "butan-1-ol", + "smiles": "CCCCO", + "inchi": "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" + }, + "molarweight": 74.073, + "model_record": { + "m": 3.66387, + "sigma": 3.24366, + "epsilon_k": 232.69184, + "kappa_ab": 0.01435, + "epsilon_k_ab": 2163.47788, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "111-11-5", + "name": "octanoic acid methyl ester", + "iupac_name": "methyl octanoate", + "smiles": "CCCCCCCC(=O)OC", + "inchi": "InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3" + }, + "molarweight": 158.131, + "model_record": { + "m": 5.13287, + "sigma": 3.62464, + "epsilon_k": 245.75778, + "mu": 1.71 + } + }, + { + "identifier": { + "cas": "617-94-7", + "name": "2-phenyl-2-propanol", + "iupac_name": "2-phenylpropan-2-ol", + "smiles": "CC(C)(O)c1ccccc1", + "inchi": "InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3" + }, + "molarweight": 136.089, + "model_record": { + "m": 2.26357, + "sigma": 4.5, + "epsilon_k": 373.07364, + "kappa_ab": 0.00131, + "epsilon_k_ab": 2991.18529, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "623-42-7", + "name": "methyl butanoate", + "iupac_name": "methyl butanoate", + "smiles": "CCCC(=O)OC", + "inchi": "InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3" + }, + "molarweight": 102.068, + "model_record": { + "m": 3.72169, + "sigma": 3.42377, + "epsilon_k": 237.87081, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "77-74-7", + "name": "3-methyl-3-pentanol", + "iupac_name": "3-methylpentan-3-ol", + "smiles": "CCC(C)(O)CC", + "inchi": "InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.80776, + "sigma": 3.5306, + "epsilon_k": 242.94264, + "kappa_ab": 0.00022, + "epsilon_k_ab": 2821.43953, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "56-23-5", + "name": "tetrachloromethane", + "iupac_name": "tetrachloromethane", + "smiles": "ClC(Cl)(Cl)Cl", + "inchi": "InChI=1S/CCl4/c2-1(3,4)5" + }, + "molarweight": 151.875, + "model_record": { + "m": 2.32199, + "sigma": 3.79797, + "epsilon_k": 292.54982 + } + }, + { + "identifier": { + "cas": "61868-07-3", + "name": "2,4-dimethylpentadecane", + "smiles": "CCCCCCCCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C17H36/c1-5-6-7-8-9-10-11-12-13-14-17(4)15-16(2)3/h16-17H,5-15H2,1-4H3" + }, + "molarweight": 240.282, + "model_record": { + "m": 8.87592, + "sigma": 3.60871, + "epsilon_k": 220.51253 + } + }, + { + "identifier": { + "cas": "628-76-2", + "name": "1,5-dichloropentane", + "iupac_name": "1,5-dichloropentane", + "smiles": "ClCCCCCCl", + "inchi": "InChI=1S/C5H10Cl2/c6-4-2-1-3-5-7/h1-5H2" + }, + "molarweight": 140.016, + "model_record": { + "m": 3.91414, + "sigma": 3.55572, + "epsilon_k": 280.84797, + "mu": 2.36 + } + }, + { + "identifier": { + "cas": "110-56-5", + "name": "1,4-dichlorobutane", + "iupac_name": "1,4-dichlorobutane", + "smiles": "ClCCCCCl", + "inchi": "InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2" + }, + "molarweight": 126.0, + "model_record": { + "m": 2.85528, + "sigma": 3.77798, + "epsilon_k": 315.50637, + "mu": 2.22 + } + }, + { + "identifier": { + "cas": "143-16-8", + "name": "dihexylamine", + "iupac_name": "n-hexylhexan-1-amine", + "smiles": "CCCCCCNCCCCCC", + "inchi": "InChI=1S/C12H27N/c1-3-5-7-9-11-13-12-10-8-6-4-2/h13H,3-12H2,1-2H3" + }, + "molarweight": 185.214, + "model_record": { + "m": 3.66449, + "sigma": 4.5, + "epsilon_k": 262.55031, + "kappa_ab": 0.10559, + "epsilon_k_ab": 2340.8518, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "507-55-1", + "name": "1,3-dichloro-1,1,2,2,3-pentafluoropropane r225cb", + "iupac_name": "1,3-dichloro-1,1,2,2,3-pentafluoropropane", + "smiles": "FC(Cl)C(F)(F)C(F)(F)Cl", + "inchi": "InChI=1S/C3HCl2F5/c4-1(6)2(7,8)3(5,9)10/h1H" + }, + "molarweight": 201.938, + "model_record": { + "m": 2.77618, + "sigma": 3.88512, + "epsilon_k": 238.17817 + } + }, + { + "identifier": { + "cas": "108-36-1", + "name": "m-dibromobenzene", + "iupac_name": "1,3-dibromobenzene", + "smiles": "Brc1cccc(Br)c1", + "inchi": "InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H" + }, + "molarweight": 233.868, + "model_record": { + "m": 2.97212, + "sigma": 3.86812, + "epsilon_k": 358.63284, + "mu": 1.47 + } + }, + { + "identifier": { + "cas": "1613-51-0", + "name": "tetrahydrothiopyran", + "iupac_name": "thiane", + "smiles": "C1CCSCC1", + "inchi": "InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2" + }, + "molarweight": 102.05, + "model_record": { + "m": 2.51582, + "sigma": 3.85477, + "epsilon_k": 330.91106, + "mu": 1.71 + } + }, + { + "identifier": { + "cas": "592-76-7", + "name": "1-heptene", + "iupac_name": "hept-1-ene", + "smiles": "C=CCCCCC", + "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3" + }, + "molarweight": 98.11, + "model_record": { + "m": 3.27031, + "sigma": 3.83115, + "epsilon_k": 244.19525 + } + }, + { + "identifier": { + "cas": "60-33-3", + "name": "linoleic acid", + "iupac_name": "(9z,12z)-octadeca-9,12-dienoic acid", + "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O", + "inchi": "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" + }, + "molarweight": 280.24, + "model_record": { + "m": 6.33016, + "sigma": 4.18378, + "epsilon_k": 306.76458, + "kappa_ab": 0.00109, + "epsilon_k_ab": 4063.6129, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "80-73-9", + "name": "1,3-dimethylimidazolidin-2-one", + "iupac_name": "1,3-dimethylimidazolidin-2-one", + "smiles": "CN1CCN(C)C1=O", + "inchi": "InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3" + }, + "molarweight": 114.079, + "model_record": { + "m": 3.58364, + "sigma": 3.5106, + "epsilon_k": 312.0671, + "mu": 4.05 + } + }, + { + "identifier": { + "cas": "107-39-1", + "name": "2,4,4-trimethyl-1-pentene", + "iupac_name": "2,4,4-trimethylpent-1-ene", + "smiles": "C=C(C)CC(C)(C)C", + "inchi": "InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.34042, + "sigma": 3.93391, + "epsilon_k": 244.32548 + } + }, + { + "identifier": { + "cas": "100-41-4", + "name": "ethylbenzene", + "iupac_name": "ethylbenzene", + "smiles": "CCc1ccccc1", + "inchi": "InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" + }, + "molarweight": 106.078, + "model_record": { + "m": 3.0887, + "sigma": 3.781, + "epsilon_k": 287.08422 + } + }, + { + "identifier": { + "cas": "542-10-9", + "name": "1,1-ethanediol diacetate", + "iupac_name": "1-acetyloxyethyl acetate", + "smiles": "CC(=O)OC(C)OC(C)=O", + "inchi": "InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3" + }, + "molarweight": 146.058, + "model_record": { + "m": 5.39448, + "sigma": 3.23042, + "epsilon_k": 232.28333 + } + }, + { + "identifier": { + "cas": "111-46-6", + "name": "diethylene glycol", + "iupac_name": "2-(2-hydroxyethoxy)ethanol", + "smiles": "OCCOCCO", + "inchi": "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" + }, + "molarweight": 106.063, + "model_record": { + "m": 3.36723, + "sigma": 3.40911, + "epsilon_k": 174.98848, + "kappa_ab": 0.06873, + "epsilon_k_ab": 2525.13962, + "na": 2.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "763-29-1", + "name": "2-methyl-1-pentene", + "iupac_name": "2-methylpent-1-ene", + "smiles": "C=C(C)CCC", + "inchi": "InChI=1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3" + }, + "molarweight": 84.094, + "model_record": { + "m": 2.91935, + "sigma": 3.77441, + "epsilon_k": 239.2978 + } + }, + { + "identifier": { + "cas": "3221-61-2", + "name": "2-methyloctane", + "iupac_name": "2-methyloctane", + "smiles": "CCCCCCC(C)C", + "inchi": "InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3" + }, + "molarweight": 128.157, + "model_record": { + "m": 4.10474, + "sigma": 3.87073, + "epsilon_k": 242.55508 + } + }, + { + "identifier": { + "cas": "10038-98-9", + "name": "tetrachlorogermane", + "iupac_name": "tetrachlorogermane", + "smiles": "Cl[Ge](Cl)(Cl)Cl", + "inchi": "InChI=1S/Cl4Ge/c1-5(2,3)4" + }, + "molarweight": 213.797, + "model_record": { + "m": 2.63314, + "sigma": 3.84498, + "epsilon_k": 273.45657 + } + }, + { + "identifier": { + "cas": "97-88-1", + "name": "methacrylic acid, butyl ester", + "iupac_name": "butyl 2-methylprop-2-enoate", + "smiles": "C=C(C)C(=O)OCCCC", + "inchi": "InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3" + }, + "molarweight": 142.099, + "model_record": { + "m": 4.38285, + "sigma": 3.66084, + "epsilon_k": 249.35497, + "mu": 2.15 + } + }, + { + "identifier": { + "cas": "544-01-4", + "name": "diisopentyl ether", + "iupac_name": "3-methyl-1-(3-methylbutoxy)butane", + "smiles": "CC(C)CCOCCC(C)C", + "inchi": "InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3" + }, + "molarweight": 158.167, + "model_record": { + "m": 4.56289, + "sigma": 3.92369, + "epsilon_k": 244.17154 + } + }, + { + "identifier": { + "cas": "120-61-6", + "name": "dimethyl terephthalate", + "iupac_name": "dimethyl benzene-1,4-dicarboxylate", + "smiles": "COC(=O)c1ccc(C(=O)OC)cc1", + "inchi": "InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3" + }, + "molarweight": 194.058, + "model_record": { + "m": 4.80257, + "sigma": 3.6395, + "epsilon_k": 308.88309, + "mu": 2.3 + } + }, + { + "identifier": { + "cas": "1078-71-3", + "name": "heptylbenzene", + "iupac_name": "heptylbenzene", + "smiles": "CCCCCCCc1ccccc1", + "inchi": "InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3" + }, + "molarweight": 176.157, + "model_record": { + "m": 4.98783, + "sigma": 3.8621, + "epsilon_k": 274.88065 + } + }, + { + "identifier": { + "cas": "104-72-3", + "name": "1-phenyldecane", + "iupac_name": "decylbenzene", + "smiles": "CCCCCCCCCCc1ccccc1", + "inchi": "InChI=1S/C16H26/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h9,11-12,14-15H,2-8,10,13H2,1H3" + }, + "molarweight": 218.203, + "model_record": { + "m": 6.06829, + "sigma": 3.90803, + "epsilon_k": 272.88466 + } + }, + { + "identifier": { + "cas": "593-53-3", + "name": "methyl fluoride [r41]", + "iupac_name": "fluoromethane", + "smiles": "CF", + "inchi": "InChI=1S/CH3F/c1-2/h1H3" + }, + "molarweight": 34.022, + "model_record": { + "m": 2.0437, + "sigma": 2.89783, + "epsilon_k": 152.84981, + "mu": 1.85 + } + }, + { + "identifier": { + "cas": "66538-96-3", + "name": "6-butyl-7-hexyl-1,2,3,4-tetrahydronaphthalene", + "iupac_name": "6-butyl-7-hexyl-1,2,3,4-tetrahydronaphthalene", + "smiles": "CCCCCCc1cc2c(cc1CCCC)CCCC2", + "inchi": "InChI=1S/C20H32/c1-3-5-7-8-12-18-16-20-14-10-9-13-19(20)15-17(18)11-6-4-2/h15-16H,3-14H2,1-2H3" + }, + "molarweight": 272.25, + "model_record": { + "m": 6.62524, + "sigma": 4.02038, + "epsilon_k": 288.72756 + } + }, + { + "identifier": { + "cas": "827-52-1", + "name": "phenylcyclohexane", + "iupac_name": "cyclohexylbenzene", + "smiles": "c1ccc(C2CCCCC2)cc1", + "inchi": "InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2" + }, + "molarweight": 160.125, + "model_record": { + "m": 3.7126, + "sigma": 4.02435, + "epsilon_k": 320.80454 + } + }, + { + "identifier": { + "cas": "16587-33-0", + "name": "1,2,3,4-tetrahydrodibenzothiophene", + "iupac_name": "1,2,3,4-tetrahydrodibenzothiophene", + "smiles": "c1ccc2c3c(sc2c1)CCCC3", + "inchi": "InChI=1S/C12H12S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7H,2,4,6,8H2" + }, + "molarweight": 188.066, + "model_record": { + "m": 3.79202, + "sigma": 3.99425, + "epsilon_k": 373.72292 + } + }, + { + "identifier": { + "cas": "57-57-8", + "name": "2-oxetanone", + "iupac_name": "oxetan-2-one", + "smiles": "O=C1CCO1", + "inchi": "InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2" + }, + "molarweight": 72.021, + "model_record": { + "m": 3.25309, + "sigma": 3.01291, + "epsilon_k": 257.0024, + "mu": 4.18 + } + }, + { + "identifier": { + "cas": "99-99-0", + "name": "p-nitrotoluene", + "iupac_name": "1-methyl-4-nitrobenzene", + "smiles": "Cc1ccc([N+](=O)[O-])cc1", + "inchi": "InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3" + }, + "molarweight": 137.048, + "model_record": { + "m": 3.78116, + "sigma": 3.56015, + "epsilon_k": 309.08416, + "mu": 4.44 + } + }, + { + "identifier": { + "cas": "589-92-4", + "name": "4-methylcyclohexanone", + "iupac_name": "4-methylcyclohexan-1-one", + "smiles": "CC1CCC(=O)CC1", + "inchi": "InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3" + }, + "molarweight": 112.089, + "model_record": { + "m": 3.06707, + "sigma": 3.82077, + "epsilon_k": 313.80941 + } + }, + { + "identifier": { + "cas": "108-70-3", + "name": "1,3,5-trichlorobenzene", + "iupac_name": "1,3,5-trichlorobenzene", + "smiles": "Clc1cc(Cl)cc(Cl)c1", + "inchi": "InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H" + }, + "molarweight": 179.93, + "model_record": { + "m": 3.34345, + "sigma": 3.75742, + "epsilon_k": 326.53359 + } + }, + { + "identifier": { + "cas": "101-97-3", + "name": "phenylacetic acid ethyl ester", + "iupac_name": "ethyl 2-phenylacetate", + "smiles": "CCOC(=O)Cc1ccccc1", + "inchi": "InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3" + }, + "molarweight": 164.084, + "model_record": { + "m": 4.95838, + "sigma": 3.54619, + "epsilon_k": 272.29543 + } + }, + { + "identifier": { + "cas": "79-01-6", + "name": "trichloroethylene", + "iupac_name": "1,1,2-trichloroethene", + "smiles": "ClC=C(Cl)Cl", + "inchi": "InChI=1S/C2HCl3/c3-1-2(4)5/h1H" + }, + "molarweight": 129.914, + "model_record": { + "m": 2.55181, + "sigma": 3.59585, + "epsilon_k": 287.2974, + "mu": 0.9 + } + }, + { + "identifier": { + "cas": "928-49-4", + "name": "3-hexyne", + "iupac_name": "hex-3-yne", + "smiles": "CCC#CCC", + "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3" + }, + "molarweight": 82.078, + "model_record": { + "m": 3.44431, + "sigma": 3.48564, + "epsilon_k": 233.64361 + } + }, + { + "identifier": { + "cas": "823-22-3", + "name": "tetrahydro-6-methyl-2h-pyran-2-one", + "iupac_name": "6-methyloxan-2-one", + "smiles": "CC1CCCC(=O)O1", + "inchi": "InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3" + }, + "molarweight": 114.068, + "model_record": { + "m": 3.9316, + "sigma": 3.3994, + "epsilon_k": 312.74487 + } + }, + { + "identifier": { + "cas": "127-19-5", + "name": "n,n-dimethylacetamide", + "iupac_name": "n,n-dimethylacetamide", + "smiles": "CC(=O)N(C)C", + "inchi": "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3" + }, + "molarweight": 87.068, + "model_record": { + "m": 3.47319, + "sigma": 3.33831, + "epsilon_k": 276.54326, + "mu": 3.81 + } + }, + { + "identifier": { + "cas": "139-66-2", + "name": "phenylsulfide", + "iupac_name": "phenylsulfanylbenzene", + "smiles": "c1ccc(Sc2ccccc2)cc1", + "inchi": "InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" + }, + "molarweight": 186.05, + "model_record": { + "m": 4.16567, + "sigma": 3.8737, + "epsilon_k": 337.82737 + } + }, + { + "identifier": { + "cas": "108-87-2", + "name": "methylcyclohexane", + "iupac_name": "methylcyclohexane", + "smiles": "CC1CCCCC1", + "inchi": "InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.66045, + "sigma": 3.9956, + "epsilon_k": 282.31227 + } + }, + { + "identifier": { + "cas": "78-08-0", + "name": "vinyl triethoxy silane", + "iupac_name": "ethenyl(triethoxy)silane", + "smiles": "C=C[Si](OCC)(OCC)OCC", + "inchi": "InChI=1S/C8H18O3Si/c1-5-9-12(8-4,10-6-2)11-7-3/h8H,4-7H2,1-3H3" + }, + "molarweight": 190.103, + "model_record": { + "m": 6.34537, + "sigma": 3.49229, + "epsilon_k": 203.14325 + } + }, + { + "identifier": { + "cas": "591-78-6", + "name": "2-hexanone", + "iupac_name": "hexan-2-one", + "smiles": "CCCCC(C)=O", + "inchi": "InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3" + }, + "molarweight": 100.089, + "model_record": { + "m": 3.63118, + "sigma": 3.56677, + "epsilon_k": 252.94354, + "mu": 2.68 + } + }, + { + "identifier": { + "cas": "112-05-0", + "name": "nonanoic acid", + "iupac_name": "nonanoic acid", + "smiles": "CCCCCCCCC(=O)O", + "inchi": "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)" + }, + "molarweight": 158.131, + "model_record": { + "m": 5.41128, + "sigma": 3.59757, + "epsilon_k": 269.67493, + "kappa_ab": 0.0001, + "epsilon_k_ab": 4330.29863, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "496-14-0", + "name": "2,5-dihydrobenzo-3,4-furan ", + "iupac_name": "1,3-dihydro-2-benzofuran", + "smiles": "c1ccc2c(c1)COC2", + "inchi": "InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2" + }, + "molarweight": 120.058, + "model_record": { + "m": 3.43276, + "sigma": 3.5659, + "epsilon_k": 314.19826 + } + }, + { + "identifier": { + "cas": "119-65-3", + "name": "isoquinoline", + "iupac_name": "isoquinoline", + "smiles": "c1ccc2cnccc2c1", + "inchi": "InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H" + }, + "molarweight": 129.058, + "model_record": { + "m": 3.15614, + "sigma": 3.78003, + "epsilon_k": 361.32096, + "mu": 2.73 + } + }, + { + "identifier": { + "cas": "589-82-2", + "name": "3-heptanol", + "iupac_name": "heptan-3-ol", + "smiles": "CCCCC(O)CC", + "inchi": "InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3" + }, + "molarweight": 116.12, + "model_record": { + "m": 3.88509, + "sigma": 3.70955, + "epsilon_k": 252.81049, + "kappa_ab": 0.00366, + "epsilon_k_ab": 2424.04864, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "2141-62-0", + "name": "3-ethoxypropionitrile", + "iupac_name": "3-ethoxypropanenitrile", + "smiles": "CCOCCC#N", + "inchi": "InChI=1S/C5H9NO/c1-2-7-5-3-4-6/h2-3,5H2,1H3" + }, + "molarweight": 99.068, + "model_record": { + "m": 3.69288, + "sigma": 3.44505, + "epsilon_k": 289.64755 + } + }, + { + "identifier": { + "cas": "2016-57-1", + "name": "n-decylamine", + "iupac_name": "decan-1-amine", + "smiles": "CCCCCCCCCCN", + "inchi": "InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3" + }, + "molarweight": 157.183, + "model_record": { + "m": 3.6327, + "sigma": 4.28387, + "epsilon_k": 298.56771, + "kappa_ab": 0.01438, + "epsilon_k_ab": 1828.8274, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "108-91-8", + "name": "cyclohexylamine", + "iupac_name": "cyclohexanamine", + "smiles": "NC1CCCCC1", + "inchi": "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" + }, + "molarweight": 99.105, + "model_record": { + "m": 1.88961, + "sigma": 4.44098, + "epsilon_k": 360.7346, + "kappa_ab": 0.01058, + "epsilon_k_ab": 1567.84017, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "88-15-3", + "name": "2-acetylthiophene", + "iupac_name": "1-thiophen-2-ylethanone", + "smiles": "CC(=O)c1cccs1", + "inchi": "InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3" + }, + "molarweight": 126.014, + "model_record": { + "m": 3.77328, + "sigma": 3.43464, + "epsilon_k": 314.14213 + } + }, + { + "identifier": { + "cas": "75-89-8", + "name": "2,2,2-trifluoroethanol", + "iupac_name": "2,2,2-trifluoroethanol", + "smiles": "OCC(F)(F)F", + "inchi": "InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2" + }, + "molarweight": 100.014, + "model_record": { + "m": 4.11855, + "sigma": 2.82674, + "epsilon_k": 193.36685, + "kappa_ab": 0.06634, + "epsilon_k_ab": 1595.77038, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "106-33-2", + "name": "dodecanoic acid ethyl ester", + "iupac_name": "ethyl dodecanoate", + "smiles": "CCCCCCCCCCCC(=O)OCC", + "inchi": "InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3" + }, + "molarweight": 228.209, + "model_record": { + "m": 6.84174, + "sigma": 3.77182, + "epsilon_k": 249.46857, + "mu": 1.76 + } + }, + { + "identifier": { + "cas": "137-32-6", + "name": "2-methyl-1-butanol", + "iupac_name": "2-methylbutan-1-ol", + "smiles": "CCC(C)CO", + "inchi": "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" + }, + "molarweight": 88.089, + "model_record": { + "m": 2.88784, + "sigma": 3.73187, + "epsilon_k": 260.46563, + "kappa_ab": 0.00539, + "epsilon_k_ab": 2649.13909, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "111-44-4", + "name": "bis(2-chloroethyl) ether", + "iupac_name": "1-chloro-2-(2-chloroethoxy)ethane", + "smiles": "ClCCOCCCl", + "inchi": "InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2" + }, + "molarweight": 141.995, + "model_record": { + "m": 3.69008, + "sigma": 3.5432, + "epsilon_k": 288.15618, + "mu": 2.58 + } + }, + { + "identifier": { + "cas": "344-07-0", + "name": "chloropentafluorobenzene", + "iupac_name": "1-chloro-2,3,4,5,6-pentafluorobenzene", + "smiles": "Fc1c(F)c(F)c(Cl)c(F)c1F", + "inchi": "InChI=1S/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9" + }, + "molarweight": 201.961, + "model_record": { + "m": 3.75124, + "sigma": 3.54168, + "epsilon_k": 245.77185 + } + }, + { + "identifier": { + "cas": "78-85-3", + "name": "methacrolein", + "iupac_name": "2-methylprop-2-enal", + "smiles": "C=C(C)C=O", + "inchi": "InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3" + }, + "molarweight": 70.042, + "model_record": { + "m": 2.58152, + "sigma": 3.49089, + "epsilon_k": 256.52442, + "mu": 2.68 + } + }, + { + "identifier": { + "cas": "163702-05-4", + "name": "nonafluorobutyl ethyl ether", + "iupac_name": "1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane", + "smiles": "CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C6H5F9O/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3" + }, + "molarweight": 264.02, + "model_record": { + "m": 4.51732, + "sigma": 3.68314, + "epsilon_k": 192.01117 + } + }, + { + "identifier": { + "cas": "617-78-7", + "name": "3-ethylpentane", + "iupac_name": "3-ethylpentane", + "smiles": "CCC(CC)CC", + "inchi": "InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3" + }, + "molarweight": 100.125, + "model_record": { + "m": 3.17762, + "sigma": 3.89316, + "epsilon_k": 247.47183 + } + }, + { + "identifier": { + "cas": "513-85-9", + "name": "2,3-butanediol", + "iupac_name": "butane-2,3-diol", + "smiles": "CC(O)C(C)O", + "inchi": "InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3" + }, + "molarweight": 90.068, + "model_record": { + "m": 2.6315, + "sigma": 3.62098, + "epsilon_k": 130.73932, + "kappa_ab": 0.03413, + "epsilon_k_ab": 2912.47798, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "463-82-1", + "name": "2,2-dimethylpropane", + "iupac_name": "2,2-dimethylpropane", + "smiles": "CC(C)(C)C", + "inchi": "InChI=1S/C5H12/c1-5(2,3)4/h1-4H3" + }, + "molarweight": 72.094, + "model_record": { + "m": 2.35712, + "sigma": 3.95028, + "epsilon_k": 225.61501 + } + }, + { + "identifier": { + "cas": "591-49-1", + "name": "1-methylcyclohexene", + "iupac_name": "1-methylcyclohexene", + "smiles": "CC1=CCCCC1", + "inchi": "InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3" + }, + "molarweight": 96.094, + "model_record": { + "m": 2.62859, + "sigma": 3.92804, + "epsilon_k": 294.2903 + } + }, + { + "identifier": { + "cas": "3877-15-4", + "name": "2-thiapentane", + "iupac_name": "1-methylsulfanylpropane", + "smiles": "CCCSC", + "inchi": "InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3" + }, + "molarweight": 90.05, + "model_record": { + "m": 2.91541, + "sigma": 3.64742, + "epsilon_k": 268.75571 + } + }, + { + "identifier": { + "cas": "680-31-9", + "name": "hexamethylphosphoric acid triamide", + "iupac_name": "n-[bis(dimethylamino)phosphoryl]-n-methylmethanamine", + "smiles": "CN(C)P(=O)(N(C)C)N(C)C", + "inchi": "InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3" + }, + "molarweight": 179.119, + "model_record": { + "m": 4.95837, + "sigma": 3.66702, + "epsilon_k": 259.0816, + "mu": 5.54 + } + }, + { + "identifier": { + "cas": "598-53-8", + "name": "methyl isopropyl ether", + "iupac_name": "2-methoxypropane", + "smiles": "COC(C)C", + "inchi": "InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3" + }, + "molarweight": 74.073, + "model_record": { + "m": 2.825, + "sigma": 3.54669, + "epsilon_k": 223.17478, + "mu": 1.25 + } + }, + { + "identifier": { + "cas": "124-11-8", + "name": "1-nonene", + "iupac_name": "non-1-ene", + "smiles": "C=CCCCCCCC", + "inchi": "InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3" + }, + "molarweight": 126.141, + "model_record": { + "m": 4.09616, + "sigma": 3.84022, + "epsilon_k": 245.89649 + } + }, + { + "identifier": { + "cas": "14144-48-0", + "name": "propionic acid,beta butoxy,butyl ester", + "iupac_name": "butyl 3-butoxypropanoate", + "smiles": "CCCCOCCC(=O)OCCCC", + "inchi": "InChI=1S/C11H22O3/c1-3-5-8-13-10-7-11(12)14-9-6-4-2/h3-10H2,1-2H3" + }, + "molarweight": 202.157, + "model_record": { + "m": 7.63407, + "sigma": 3.39225, + "epsilon_k": 220.40783 + } + }, + { + "identifier": { + "cas": "79-20-9", + "name": "methyl acetate", + "iupac_name": "methyl acetate", + "smiles": "COC(C)=O", + "inchi": "InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3" + }, + "molarweight": 74.037, + "model_record": { + "m": 3.25306, + "sigma": 3.14634, + "epsilon_k": 228.69349, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "25117-29-7", + "name": "4-methylheneicosane", + "iupac_name": "4-methylhenicosane", + "smiles": "CCCCCCCCCCCCCCCCCC(C)CCC", + "inchi": "InChI=1S/C22H46/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(3)20-5-2/h22H,4-21H2,1-3H3" + }, + "molarweight": 310.36, + "model_record": { + "m": 7.7279, + "sigma": 4.15132, + "epsilon_k": 266.52255 + } + }, + { + "identifier": { + "cas": "1119-40-0", + "name": "dimethyl glutarate", + "iupac_name": "dimethyl pentanedioate", + "smiles": "COC(=O)CCCC(=O)OC", + "inchi": "InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3" + }, + "molarweight": 160.074, + "model_record": { + "m": 5.65796, + "sigma": 3.28952, + "epsilon_k": 248.24325, + "mu": 2.36 + } + }, + { + "identifier": { + "cas": "21531-33-9", + "name": "cis,anti,cis-tricyclo[3.1.0.0 2,4]hexane", + "smiles": "C1[C@H]2[C@@H]3C[C@@H]3[C@@H]12", + "inchi": "InChI=1/C6H8/c1-3-4(1)6-2-5(3)6/h3-6H,1-2H2/t3-,4+,5+,6-" + }, + "molarweight": 80.063, + "model_record": { + "m": 1.93836, + "sigma": 3.99922, + "epsilon_k": 320.54326 + } + }, + { + "identifier": { + "cas": "99-08-1", + "name": "m-nitrotoluene", + "iupac_name": "1-methyl-3-nitrobenzene", + "smiles": "Cc1cccc([N+](=O)[O-])c1", + "inchi": "InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3" + }, + "molarweight": 137.048, + "model_record": { + "m": 3.51777, + "sigma": 3.64735, + "epsilon_k": 318.85702, + "mu": 4.23 + } + }, + { + "identifier": { + "cas": "517-23-7", + "name": "2-acetylbutyrolactone", + "iupac_name": "3-acetyloxolan-2-one", + "smiles": "CC(=O)C1CCOC1=O", + "inchi": "InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3" + }, + "molarweight": 128.047, + "model_record": { + "m": 4.66628, + "sigma": 3.20028, + "epsilon_k": 306.36263 + } + }, + { + "identifier": { + "cas": "110-01-0", + "name": "tetrahydrothiophene", + "iupac_name": "thiolane", + "smiles": "C1CCSC1", + "inchi": "InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2" + }, + "molarweight": 88.035, + "model_record": { + "m": 2.47627, + "sigma": 3.65909, + "epsilon_k": 319.33999, + "mu": 1.9 + } + }, + { + "identifier": { + "cas": "74-82-8", + "name": "methane", + "iupac_name": "methane", + "smiles": "C", + "inchi": "InChI=1S/CH4/h1H4" + }, + "molarweight": 16.031, + "model_record": { + "m": 1.0, + "sigma": 3.70051, + "epsilon_k": 150.07147 + } + }, + { + "identifier": { + "cas": "124-06-1", + "name": "tetradecanoic acid ethyl ester", + "iupac_name": "ethyl tetradecanoate", + "smiles": "CCCCCCCCCCCCCC(=O)OCC", + "inchi": "InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3" + }, + "molarweight": 256.24, + "model_record": { + "m": 7.6406, + "sigma": 3.79434, + "epsilon_k": 249.10583 + } + }, + { + "identifier": { + "cas": "554-14-3", + "name": "2-methyl thiophene", + "iupac_name": "2-methylthiophene", + "smiles": "Cc1cccs1", + "inchi": "InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3" + }, + "molarweight": 98.019, + "model_record": { + "m": 2.80518, + "sigma": 3.59397, + "epsilon_k": 290.92017 + } + }, + { + "identifier": { + "cas": "700-12-9", + "name": "pentamethylbenzene", + "iupac_name": "1,2,3,4,5-pentamethylbenzene", + "smiles": "Cc1cc(C)c(C)c(C)c1C", + "inchi": "InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3" + }, + "molarweight": 148.125, + "model_record": { + "m": 3.84094, + "sigma": 3.907, + "epsilon_k": 312.15404 + } + }, + { + "identifier": { + "cas": "25154-52-3", + "name": "nonylphenols (mixture of isomeres)", + "iupac_name": "2-nonylphenol", + "smiles": "CC(C)CC(C)CC(C)c1ccc(O)cc1", + "inchi": "InChI=1S/C15H24O/c1-11(2)9-12(3)10-13(4)14-5-7-15(16)8-6-14/h5-8,11-13,16H,9-10H2,1-4H3" + }, + "molarweight": 220.183, + "model_record": { + "m": 4.39731, + "sigma": 4.24914, + "epsilon_k": 334.03606, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "74-98-6", + "name": "propane", + "iupac_name": "propane", + "smiles": "CCC", + "inchi": "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" + }, + "molarweight": 44.063, + "model_record": { + "m": 1.98602, + "sigma": 3.6244, + "epsilon_k": 209.08586 + } + }, + { + "identifier": { + "cas": "76-16-4", + "name": "hexafluoroethane [r116]", + "iupac_name": "1,1,1,2,2,2-hexafluoroethane", + "smiles": "FC(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C2F6/c3-1(4,5)2(6,7)8" + }, + "molarweight": 137.99, + "model_record": { + "m": 2.81452, + "sigma": 3.31739, + "epsilon_k": 140.26853 + } + }, + { + "identifier": { + "cas": "148-24-3", + "name": "8-hydroxyquinoline", + "iupac_name": "quinolin-8-ol", + "smiles": "Oc1cccc2cccnc12", + "inchi": "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" + }, + "molarweight": 145.053, + "model_record": { + "m": 2.29609, + "sigma": 4.314, + "epsilon_k": 453.4343, + "kappa_ab": 0.00015, + "epsilon_k_ab": 3015.34258, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "106-30-9", + "name": "ethyl heptanoate", + "iupac_name": "ethyl heptanoate", + "smiles": "CCCCCCC(=O)OCC", + "inchi": "InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3" + }, + "molarweight": 158.131, + "model_record": { + "m": 8.04651, + "sigma": 3.05708, + "epsilon_k": 199.51212 + } + }, + { + "identifier": { + "cas": "112-60-7", + "name": "tetraethylene glycol", + "iupac_name": "2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol", + "smiles": "OCCOCCOCCOCCO", + "inchi": "InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2" + }, + "molarweight": 194.115, + "model_record": { + "m": 7.80456, + "sigma": 2.94878, + "epsilon_k": 101.98846, + "kappa_ab": 0.13605, + "epsilon_k_ab": 3339.48959, + "na": 2.0, + "nb": 5.0 + } + }, + { + "identifier": { + "cas": "80-62-6", + "name": "methacrylic acid methyl ester", + "iupac_name": "methyl 2-methylprop-2-enoate", + "smiles": "C=C(C)C(=O)OC", + "inchi": "InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3" + }, + "molarweight": 100.052, + "model_record": { + "m": 3.57924, + "sigma": 3.39218, + "epsilon_k": 242.60295, + "mu": 1.67 + } + }, + { + "identifier": { + "cas": "1795-16-0", + "name": "n-decylcyclohexane", + "iupac_name": "decylcyclohexane", + "smiles": "CCCCCCCCCCC1CCCCC1", + "inchi": "InChI=1S/C16H32/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h16H,2-15H2,1H3" + }, + "molarweight": 224.25, + "model_record": { + "m": 6.10523, + "sigma": 3.98296, + "epsilon_k": 270.33241 + } + }, + { + "identifier": { + "cas": "5989-27-5", + "name": "d-(+)-limonene", + "iupac_name": "(4r)-1-methyl-4-prop-1-en-2-ylcyclohexene", + "smiles": "C=C(C)[C@H]1CC=C(C)CC1", + "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.72303, + "sigma": 3.91098, + "epsilon_k": 280.38514 + } + }, + { + "identifier": { + "cas": "110-57-6", + "name": "1,4-dichloro-trans-2-butene", + "iupac_name": "(e)-1,4-dichlorobut-2-ene", + "smiles": "ClC/C=C/CCl", + "inchi": "InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+" + }, + "molarweight": 123.985, + "model_record": { + "m": 3.83059, + "sigma": 3.33815, + "epsilon_k": 274.10452 + } + }, + { + "identifier": { + "cas": "7783-06-4", + "name": "hydrogen sulfide", + "iupac_name": "sulfane", + "smiles": "S", + "inchi": "InChI=1S/H2S/h1H2" + }, + "molarweight": 33.988, + "model_record": { + "m": 1.63175, + "sigma": 3.06168, + "epsilon_k": 227.15574, + "mu": 0.97 + } + }, + { + "identifier": { + "cas": "108-65-6", + "name": "1-methoxyisopropylacetate", + "iupac_name": "1-methoxypropan-2-yl acetate", + "smiles": "COCC(C)OC(C)=O", + "inchi": "InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3" + }, + "molarweight": 132.079, + "model_record": { + "m": 4.83704, + "sigma": 3.34259, + "epsilon_k": 230.68301, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "4253-89-8", + "name": "diisopropyl disulfide", + "iupac_name": "2-(propan-2-yldisulfanyl)propane", + "smiles": "CC(C)SSC(C)C", + "inchi": "InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3" + }, + "molarweight": 150.054, + "model_record": { + "m": 3.86522, + "sigma": 3.83194, + "epsilon_k": 274.69812 + } + }, + { + "identifier": { + "cas": "103-09-3", + "name": "2-ethylhexylacetate", + "iupac_name": "2-ethylhexyl acetate", + "smiles": "CCCCC(CC)COC(C)=O", + "inchi": "InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3" + }, + "molarweight": 172.146, + "model_record": { + "m": 6.12871, + "sigma": 3.49249, + "epsilon_k": 226.87213 + } + }, + { + "identifier": { + "cas": "107-40-4", + "name": "2,4,4-trimethyl-2-pentene", + "iupac_name": "2,4,4-trimethylpent-2-ene", + "smiles": "CC(C)=CC(C)(C)C", + "inchi": "InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h6H,1-5H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.44236, + "sigma": 3.88527, + "epsilon_k": 243.22029 + } + }, + { + "identifier": { + "cas": "622-45-7", + "name": "cyclohexyl acetate", + "iupac_name": "cyclohexyl acetate", + "smiles": "CC(=O)OC1CCCCC1", + "inchi": "InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3" + }, + "molarweight": 142.099, + "model_record": { + "m": 4.24531, + "sigma": 3.60968, + "epsilon_k": 262.58064, + "mu": 1.92 + } + }, + { + "identifier": { + "cas": "1679-09-0", + "name": "2-methyl-2-butyl mercaptan", + "iupac_name": "2-methylbutane-2-thiol", + "smiles": "CCC(C)(C)S", + "inchi": "InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3" + }, + "molarweight": 104.066, + "model_record": { + "m": 2.31874, + "sigma": 4.20535, + "epsilon_k": 296.80041, + "kappa_ab": 0.01772, + "epsilon_k_ab": 967.97722, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "626-67-5", + "name": "n-methylpiperidine", + "iupac_name": "1-methylpiperidine", + "smiles": "CN1CCCCC1", + "inchi": "InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3" + }, + "molarweight": 99.105, + "model_record": { + "m": 2.6654, + "sigma": 3.93397, + "epsilon_k": 287.14191, + "mu": 0.92 + } + }, + { + "identifier": { + "cas": "591-93-5", + "name": "1,4-pentadiene", + "iupac_name": "penta-1,4-diene", + "smiles": "C=CCC=C", + "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2" + }, + "molarweight": 68.063, + "model_record": { + "m": 2.54223, + "sigma": 3.68026, + "epsilon_k": 233.50921 + } + }, + { + "identifier": { + "cas": "638-53-9", + "name": "tridecanoic acid", + "iupac_name": "tridecanoic acid", + "smiles": "CCCCCCCCCCCCC(=O)O", + "inchi": "InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)" + }, + "molarweight": 214.193, + "model_record": { + "m": 3.95264, + "sigma": 4.5, + "epsilon_k": 324.75921, + "kappa_ab": 0.00124, + "epsilon_k_ab": 4246.25441, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "62-75-9", + "name": "dimethylnitrosamine", + "iupac_name": "n,n-dimethylnitrous amide", + "smiles": "CN(C)N=O", + "inchi": "InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3" + }, + "molarweight": 74.048, + "model_record": { + "m": 3.22747, + "sigma": 3.17249, + "epsilon_k": 264.44065, + "mu": 3.98 + } + }, + { + "identifier": { + "cas": "126-98-7", + "name": "methacrylonitrile", + "iupac_name": "2-methylprop-2-enenitrile", + "smiles": "C=C(C)C#N", + "inchi": "InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3" + }, + "molarweight": 67.042, + "model_record": { + "m": 2.67194, + "sigma": 3.49665, + "epsilon_k": 247.41785, + "mu": 3.69 + } + }, + { + "identifier": { + "cas": "563-46-2", + "name": "2-methyl-1-butene", + "iupac_name": "2-methylbut-1-ene", + "smiles": "C=C(C)CC", + "inchi": "InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3" + }, + "molarweight": 70.078, + "model_record": { + "m": 2.6183, + "sigma": 3.70315, + "epsilon_k": 232.75728 + } + }, + { + "identifier": { + "cas": "506-12-7", + "name": "margarinic acid", + "iupac_name": "heptadecanoic acid", + "smiles": "CCCCCCCCCCCCCCCCC(=O)O", + "inchi": "InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)" + }, + "molarweight": 270.256, + "model_record": { + "m": 7.32587, + "sigma": 3.93445, + "epsilon_k": 271.10356, + "kappa_ab": 0.00669, + "epsilon_k_ab": 3372.71486, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "3522-94-9", + "name": "2,2,5-trimethylhexane", + "iupac_name": "2,2,5-trimethylhexane", + "smiles": "CC(C)CCC(C)(C)C", + "inchi": "InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3" + }, + "molarweight": 128.157, + "model_record": { + "m": 3.79634, + "sigma": 3.9655, + "epsilon_k": 239.72328 + } + }, + { + "identifier": { + "cas": "95-68-1", + "name": "2,4-dimethylaniline", + "iupac_name": "2,4-dimethylaniline", + "smiles": "Cc1ccc(N)c(C)c1", + "inchi": "InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3" + }, + "molarweight": 121.089, + "model_record": { + "m": 4.36025, + "sigma": 3.39878, + "epsilon_k": 231.05137, + "kappa_ab": 0.9, + "epsilon_k_ab": 1710.41134, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "110-45-2", + "name": "isoamyl formate", + "iupac_name": "3-methylbutyl formate", + "smiles": "CC(C)CCOC=O", + "inchi": "InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 3.86567, + "sigma": 3.56068, + "epsilon_k": 244.81321 + } + }, + { + "identifier": { + "cas": "628-80-8", + "name": "methyl pentyl ether", + "iupac_name": "1-methoxypentane", + "smiles": "CCCCCOC", + "inchi": "InChI=1S/C6H14O/c1-3-4-5-6-7-2/h3-6H2,1-2H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.43666, + "sigma": 3.70442, + "epsilon_k": 242.76196, + "mu": 1.24 + } + }, + { + "identifier": { + "cas": "575-43-9", + "name": "1,6-dimethyl naphthalene", + "iupac_name": "1,6-dimethylnaphthalene", + "smiles": "Cc1ccc2c(C)cccc2c1", + "inchi": "InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3" + }, + "molarweight": 156.094, + "model_record": { + "m": 3.57578, + "sigma": 3.97739, + "epsilon_k": 348.07598 + } + }, + { + "identifier": { + "cas": "462-94-2", + "name": "1,5-diaminopentane", + "iupac_name": "pentane-1,5-diamine", + "smiles": "NCCCCCN", + "inchi": "InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2" + }, + "molarweight": 102.116, + "model_record": { + "m": 3.53263, + "sigma": 3.4551, + "epsilon_k": 111.12223, + "kappa_ab": 0.13041, + "epsilon_k_ab": 2493.83639, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "538-68-1", + "name": "pentylbenzene", + "iupac_name": "pentylbenzene", + "smiles": "CCCCCc1ccccc1", + "inchi": "InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3" + }, + "molarweight": 148.125, + "model_record": { + "m": 4.12735, + "sigma": 3.86451, + "epsilon_k": 280.97538 + } + }, + { + "identifier": { + "cas": "3296-50-2", + "name": "trans-octahydro-1h-indene", + "iupac_name": "(3ar,7ar)-2,3,3a,4,5,6,7,7a-octahydro-1h-indene", + "smiles": "C1CC[C@H]2CCC[C@@H]2C1", + "inchi": "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/s2" + }, + "molarweight": 124.125, + "model_record": { + "m": 2.96329, + "sigma": 4.06341, + "epsilon_k": 308.09592 + } + }, + { + "identifier": { + "cas": "791616-87-0", + "name": "trans-1,1,1,3-tetrafluoro-2-butene", + "iupac_name": "(e)-1,1,1,3-tetrafluorobut-2-ene", + "smiles": "C/C(F)=C\\C(F)(F)F", + "inchi": "InChI=1S/C4H4F4/c1-3(5)2-4(6,7)8/h2H,1H3/b3-2+" + }, + "molarweight": 128.025, + "model_record": { + "m": 3.50151, + "sigma": 3.36008, + "epsilon_k": 186.39573 + } + }, + { + "identifier": { + "cas": "106-58-1", + "name": "1,4-dimethyl piperazine", + "iupac_name": "1,4-dimethylpiperazine", + "smiles": "CN1CCN(C)CC1", + "inchi": "InChI=1S/C6H14N2/c1-7-3-5-8(2)6-4-7/h3-6H2,1-2H3" + }, + "molarweight": 114.116, + "model_record": { + "m": 3.29915, + "sigma": 3.78633, + "epsilon_k": 270.94696 + } + }, + { + "identifier": { + "cas": "112-14-1", + "name": "octyl acetate", + "iupac_name": "octyl acetate", + "smiles": "CCCCCCCCOC(C)=O", + "inchi": "InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3" + }, + "molarweight": 172.146, + "model_record": { + "m": 5.69964, + "sigma": 3.61086, + "epsilon_k": 241.21798, + "mu": 1.84 + } + }, + { + "identifier": { + "cas": "111-25-1", + "name": "1-bromohexane", + "iupac_name": "1-bromohexane", + "smiles": "CCCCCCBr", + "inchi": "InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3" + }, + "molarweight": 164.02, + "model_record": { + "m": 3.78552, + "sigma": 3.68502, + "epsilon_k": 266.43784 + } + }, + { + "identifier": { + "cas": "80-56-8", + "name": ".alpha.-pinene", + "iupac_name": "2,6,6-trimethylbicyclo[3.1.1]hept-2-ene", + "smiles": "CC1=CCC2CC1C2(C)C", + "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.28923, + "sigma": 4.03598, + "epsilon_k": 284.60132 + } + }, + { + "identifier": { + "cas": "61868-02-8", + "name": "2,3-dimethylhexadecane", + "smiles": "CCCCCCCCCCCCCC(C)C(C)C", + "inchi": "InChI=1S/C18H38/c1-5-6-7-8-9-10-11-12-13-14-15-16-18(4)17(2)3/h17-18H,5-16H2,1-4H3" + }, + "molarweight": 254.297, + "model_record": { + "m": 6.39318, + "sigma": 4.14452, + "epsilon_k": 268.71914 + } + }, + { + "identifier": { + "cas": "95-13-6", + "name": "indene", + "iupac_name": "1h-indene", + "smiles": "C1=Cc2ccccc2C1", + "inchi": "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2" + }, + "molarweight": 116.063, + "model_record": { + "m": 3.02043, + "sigma": 3.78545, + "epsilon_k": 327.51113 + } + }, + { + "identifier": { + "cas": "67-68-5", + "name": "dimethyl sulfoxide", + "iupac_name": "methylsulfinylmethane", + "smiles": "CS(C)=O", + "inchi": "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" + }, + "molarweight": 78.014, + "model_record": { + "m": 3.06947, + "sigma": 3.22537, + "epsilon_k": 306.96339, + "mu": 3.96 + } + }, + { + "identifier": { + "cas": "104-78-9", + "name": "n,n-diethyl-1,3-diaminopropane", + "iupac_name": "n',n'-diethylpropane-1,3-diamine", + "smiles": "CCN(CC)CCCN", + "inchi": "InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3" + }, + "molarweight": 130.147, + "model_record": { + "m": 2.51676, + "sigma": 4.5, + "epsilon_k": 335.01997, + "kappa_ab": 0.00058, + "epsilon_k_ab": 2179.57906, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "583-48-2", + "name": "3,4-dimethylhexane", + "iupac_name": "3,4-dimethylhexane", + "smiles": "CCC(C)C(C)CC", + "inchi": "InChI=1S/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.37726, + "sigma": 3.95478, + "epsilon_k": 254.10125 + } + }, + { + "identifier": { + "cas": "120-92-3", + "name": "cyclopentanone", + "iupac_name": "cyclopentanone", + "smiles": "O=C1CCCC1", + "inchi": "InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2" + }, + "molarweight": 84.058, + "model_record": { + "m": 2.73623, + "sigma": 3.55072, + "epsilon_k": 297.20182, + "mu": 3.0 + } + }, + { + "identifier": { + "cas": "110-83-8", + "name": "cyclohexene", + "iupac_name": "cyclohexene", + "smiles": "C1=CCCCC1", + "inchi": "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" + }, + "molarweight": 82.078, + "model_record": { + "m": 2.25901, + "sigma": 3.90709, + "epsilon_k": 301.81613 + } + }, + { + "identifier": { + "cas": "491-35-0", + "name": "4-methylquinoline", + "iupac_name": "4-methylquinoline", + "smiles": "Cc1ccnc2ccccc12", + "inchi": "InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3" + }, + "molarweight": 143.073, + "model_record": { + "m": 3.62131, + "sigma": 3.75749, + "epsilon_k": 351.77565 + } + }, + { + "identifier": { + "cas": "100-00-5", + "name": "4-chloronitrobenzene", + "iupac_name": "1-chloro-4-nitrobenzene", + "smiles": "O=[N+]([O-])c1ccc(Cl)cc1", + "inchi": "InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H" + }, + "molarweight": 156.993, + "model_record": { + "m": 3.31906, + "sigma": 3.68458, + "epsilon_k": 349.13793, + "mu": 2.83 + } + }, + { + "identifier": { + "cas": "105-70-4", + "name": "acetic acid 3-acetoxy-2-hydroxypropyl ester", + "iupac_name": "(3-acetyloxy-2-hydroxypropyl) acetate", + "smiles": "CC(=O)OCC(O)COC(C)=O", + "inchi": "InChI=1S/C7H12O5/c1-5(8)11-3-7(10)4-12-6(2)9/h7,10H,3-4H2,1-2H3" + }, + "molarweight": 176.068, + "model_record": { + "m": 2.34395, + "sigma": 4.5, + "epsilon_k": 280.70672, + "kappa_ab": 0.00042, + "epsilon_k_ab": 5000.0, + "na": 1.0, + "nb": 5.0 + } + }, + { + "identifier": { + "cas": "101882-67-1", + "name": "2,4,6-trimethylpentadecane", + "smiles": "CCCCCCCCCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C18H38/c1-6-7-8-9-10-11-12-13-17(4)15-18(5)14-16(2)3/h16-18H,6-15H2,1-5H3" + }, + "molarweight": 254.297, + "model_record": { + "m": 8.50162, + "sigma": 3.72854, + "epsilon_k": 224.77463 + } + }, + { + "identifier": { + "cas": "97-62-1", + "name": "ethyl isobutyrate", + "iupac_name": "ethyl 2-methylpropanoate", + "smiles": "CCOC(=O)C(C)C", + "inchi": "InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 3.99067, + "sigma": 3.52027, + "epsilon_k": 230.4731, + "mu": 2.07 + } + }, + { + "identifier": { + "cas": "64-67-5", + "name": "sulfuric acid,diethyl ester", + "iupac_name": "diethyl sulfate", + "smiles": "CCOS(=O)(=O)OCC", + "inchi": "InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3" + }, + "molarweight": 154.03, + "model_record": { + "m": 4.16948, + "sigma": 3.53053, + "epsilon_k": 277.09201, + "mu": 4.41 + } + }, + { + "identifier": { + "cas": "96-29-7", + "name": "methyl ethyl ketoxime", + "iupac_name": "n-butan-2-ylidenehydroxylamine", + "smiles": "CCC(C)=NO", + "inchi": "InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3" + }, + "molarweight": 87.068, + "model_record": { + "m": 2.8418, + "sigma": 3.54793, + "epsilon_k": 216.28112, + "kappa_ab": 0.01161, + "epsilon_k_ab": 3121.70164, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "3073-66-3", + "name": "1,1,3-trimethylcyclohexane", + "iupac_name": "1,1,3-trimethylcyclohexane", + "smiles": "CC1CCCC(C)(C)C1", + "inchi": "InChI=1S/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3" + }, + "molarweight": 126.141, + "model_record": { + "m": 3.02181, + "sigma": 4.16813, + "epsilon_k": 283.1046 + } + }, + { + "identifier": { + "cas": "132-64-9", + "name": "dibenzo[b,d]furan", + "iupac_name": "dibenzofuran", + "smiles": "c1ccc2c(c1)oc1ccccc12", + "inchi": "InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" + }, + "molarweight": 168.058, + "model_record": { + "m": 3.63411, + "sigma": 3.88426, + "epsilon_k": 359.94237 + } + }, + { + "identifier": { + "cas": "105-37-3", + "name": "propanoic acid ethyl ester", + "iupac_name": "ethyl propanoate", + "smiles": "CCOC(=O)CC", + "inchi": "InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3" + }, + "molarweight": 102.068, + "model_record": { + "m": 3.90764, + "sigma": 3.37142, + "epsilon_k": 229.26569, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "111-26-2", + "name": "hexylamine", + "iupac_name": "hexan-1-amine", + "smiles": "CCCCCCN", + "inchi": "InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3" + }, + "molarweight": 101.12, + "model_record": { + "m": 3.6788, + "sigma": 3.58319, + "epsilon_k": 170.4449, + "kappa_ab": 0.38457, + "epsilon_k_ab": 2222.44907, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "762-04-9", + "name": "diethoxy(oxo)phosphanium", + "iupac_name": "diethoxy(oxo)phosphanium", + "smiles": "CCO[PH](=O)OCC", + "inchi": "InChI=1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3" + }, + "molarweight": 138.045, + "model_record": { + "m": 4.16892, + "sigma": 3.49066, + "epsilon_k": 276.25483 + } + }, + { + "identifier": { + "cas": "542-52-9", + "name": "dibutylcarbonate", + "iupac_name": "dibutyl carbonate", + "smiles": "CCCCOC(=O)OCCCC", + "inchi": "InChI=1S/C9H18O3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3" + }, + "molarweight": 174.126, + "model_record": { + "m": 5.66524, + "sigma": 3.55425, + "epsilon_k": 239.76774 + } + }, + { + "identifier": { + "cas": "2163-42-0", + "name": "2-methyl-1,3-propanediol", + "iupac_name": "2-methylpropane-1,3-diol", + "smiles": "CC(CO)CO", + "inchi": "InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3" + }, + "molarweight": 90.068, + "model_record": { + "m": 1.53927, + "sigma": 4.5, + "epsilon_k": 393.91842, + "kappa_ab": 0.00428, + "epsilon_k_ab": 2597.23233, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "88-74-4", + "name": "o-nitroaniline", + "iupac_name": "2-nitroaniline", + "smiles": "Nc1ccccc1[N+](=O)[O-]", + "inchi": "InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2" + }, + "molarweight": 138.043, + "model_record": { + "m": 1.79764, + "sigma": 4.5, + "epsilon_k": 353.48273, + "kappa_ab": 0.00412, + "epsilon_k_ab": 4098.0265, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "590-01-2", + "name": "propanoic acid butyl ester", + "iupac_name": "butyl propanoate", + "smiles": "CCCCOC(=O)CC", + "inchi": "InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3" + }, + "molarweight": 130.099, + "model_record": { + "m": 4.60365, + "sigma": 3.49505, + "epsilon_k": 234.09757, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "91-66-7", + "name": "n,n-diethylaniline", + "iupac_name": "n,n-diethylaniline", + "smiles": "CCN(CC)c1ccccc1", + "inchi": "InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" + }, + "molarweight": 149.12, + "model_record": { + "m": 4.70064, + "sigma": 3.58316, + "epsilon_k": 272.82253, + "mu": 1.81 + } + }, + { + "identifier": { + "cas": "111-84-2", + "name": "nonane", + "iupac_name": "nonane", + "smiles": "CCCCCCCCC", + "inchi": "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" + }, + "molarweight": 128.157, + "model_record": { + "m": 4.3188, + "sigma": 3.79721, + "epsilon_k": 241.29275 + } + }, + { + "identifier": { + "cas": "3172-52-9", + "name": "2,5-dichlorothiophene", + "iupac_name": "2,5-dichlorothiophene", + "smiles": "Clc1ccc(Cl)s1", + "inchi": "InChI=1S/C4H2Cl2S/c5-3-1-2-4(6)7-3/h1-2H" + }, + "molarweight": 151.925, + "model_record": { + "m": 2.20194, + "sigma": 4.08138, + "epsilon_k": 376.82437 + } + }, + { + "identifier": { + "cas": "61868-05-1", + "name": "2,4-dimethyltridecane", + "iupac_name": "2,4-dimethyltridecane", + "smiles": "CCCCCCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C15H32/c1-5-6-7-8-9-10-11-12-15(4)13-14(2)3/h14-15H,5-13H2,1-4H3" + }, + "molarweight": 212.25, + "model_record": { + "m": 6.75634, + "sigma": 3.81942, + "epsilon_k": 236.85279 + } + }, + { + "identifier": { + "cas": "100-01-6", + "name": "p-nitroaniline", + "iupac_name": "4-nitroaniline", + "smiles": "Nc1ccc([N+](=O)[O-])cc1", + "inchi": "InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2" + }, + "molarweight": 138.043, + "model_record": { + "m": 11.0606, + "sigma": 2.17166, + "epsilon_k": 144.01604, + "kappa_ab": 0.42541, + "epsilon_k_ab": 4530.69897, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "149-74-6", + "name": "dichloromethylphenylsilane", + "iupac_name": "dichloro-methyl-phenylsilane", + "smiles": "C[Si](Cl)(Cl)c1ccccc1", + "inchi": "InChI=1S/C7H8Cl2Si/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3" + }, + "molarweight": 189.977, + "model_record": { + "m": 3.76993, + "sigma": 3.90967, + "epsilon_k": 295.33279, + "mu": 2.4 + } + }, + { + "identifier": { + "cas": "470-82-6", + "name": "1,8-cineole", + "iupac_name": "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane", + "smiles": "CC12CCC(CC1)C(C)(C)O2", + "inchi": "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3" + }, + "molarweight": 154.136, + "model_record": { + "m": 3.44681, + "sigma": 4.05947, + "epsilon_k": 290.23997 + } + }, + { + "identifier": { + "cas": "3178-22-1", + "name": "tert-butylcyclohexane", + "iupac_name": "tert-butylcyclohexane", + "smiles": "CC(C)(C)C1CCCCC1", + "inchi": "InChI=1S/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3" + }, + "molarweight": 140.157, + "model_record": { + "m": 3.53263, + "sigma": 4.062, + "epsilon_k": 281.9821 + } + }, + { + "identifier": { + "cas": "108-43-0", + "name": "m-chlorophenol", + "iupac_name": "3-chlorophenol", + "smiles": "Oc1cccc(Cl)c1", + "inchi": "InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H" + }, + "molarweight": 128.003, + "model_record": { + "m": 4.2094, + "sigma": 3.23742, + "epsilon_k": 297.57927, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2595.28048, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "4766-57-8", + "name": "butyl silicate", + "iupac_name": "tetrabutyl silicate", + "smiles": "CCCCO[Si](OCCCC)(OCCCC)OCCCC", + "inchi": "InChI=1S/C16H36O4Si/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-16H2,1-4H3" + }, + "molarweight": 320.238, + "model_record": { + "m": 8.72335, + "sigma": 3.83155, + "epsilon_k": 219.75001 + } + }, + { + "identifier": { + "cas": "628-32-0", + "name": "ethyl propyl ether", + "iupac_name": "1-ethoxypropane", + "smiles": "CCCOCC", + "inchi": "InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3" + }, + "molarweight": 88.089, + "model_record": { + "m": 3.26608, + "sigma": 3.60144, + "epsilon_k": 226.16461, + "mu": 1.2 + } + }, + { + "identifier": { + "cas": "75-87-6", + "name": "2,2,2-trichloroacetaldehyde", + "iupac_name": "2,2,2-trichloroacetaldehyde", + "smiles": "O=CC(Cl)(Cl)Cl", + "inchi": "InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H" + }, + "molarweight": 145.909, + "model_record": { + "m": 3.4748, + "sigma": 3.31851, + "epsilon_k": 245.55778, + "mu": 1.96 + } + }, + { + "identifier": { + "cas": "2004-70-8", + "name": "trans-1,3-pentadiene", + "iupac_name": "(3e)-penta-1,3-diene", + "smiles": "C=C/C=C/C", + "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+" + }, + "molarweight": 68.063, + "model_record": { + "m": 2.56843, + "sigma": 3.66691, + "epsilon_k": 245.81166 + } + }, + { + "identifier": { + "cas": "573-98-8", + "name": "1,2-dimethyl naphthalene", + "iupac_name": "1,2-dimethylnaphthalene", + "smiles": "Cc1ccc2ccccc2c1C", + "inchi": "InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3" + }, + "molarweight": 156.094, + "model_record": { + "m": 4.2626, + "sigma": 3.71946, + "epsilon_k": 319.08892 + } + }, + { + "identifier": { + "cas": "625-82-1", + "name": "2,4-dimethylpyrrole", + "iupac_name": "2,4-dimethyl-1h-pyrrole", + "smiles": "Cc1c[nH]c(C)c1", + "inchi": "InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3" + }, + "molarweight": 95.073, + "model_record": { + "m": 4.57531, + "sigma": 3.13061, + "epsilon_k": 255.59742 + } + }, + { + "identifier": { + "cas": "106-48-9", + "name": "p-chlorophenol", + "iupac_name": "4-chlorophenol", + "smiles": "Oc1ccc(Cl)cc1", + "inchi": "InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H" + }, + "molarweight": 128.003, + "model_record": { + "m": 4.02111, + "sigma": 3.28122, + "epsilon_k": 307.72879, + "kappa_ab": 0.00131, + "epsilon_k_ab": 1954.29949, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "78-59-1", + "name": "3,5,5-trimethyl-2-cyclohexen-1-one", + "iupac_name": "3,5,5-trimethylcyclohex-2-en-1-one", + "smiles": "CC1=CC(=O)CC(C)(C)C1", + "inchi": "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3" + }, + "molarweight": 138.104, + "model_record": { + "m": 3.53258, + "sigma": 3.91577, + "epsilon_k": 306.08567, + "mu": 4.02 + } + }, + { + "identifier": { + "cas": "7727-18-6", + "name": "vanadium oxytrichloride", + "iupac_name": "oxovanadium;trihydrochloride", + "smiles": "Cl.Cl.Cl.[O].[V]", + "inchi": "InChI=1S/3ClH.O.V/h3*1H;;" + }, + "molarweight": 173.872, + "model_record": { + "m": 2.0354, + "sigma": 4.17481, + "epsilon_k": 361.33363 + } + }, + { + "identifier": { + "cas": "1589-47-5", + "name": "2-methoxy-1-propanol", + "iupac_name": "2-methoxypropan-1-ol", + "smiles": "COC(C)CO", + "inchi": "InChI=1S/C4H10O2/c1-4(3-5)6-2/h4-5H,3H2,1-2H3" + }, + "molarweight": 90.068, + "model_record": { + "m": 1.56677, + "sigma": 4.5, + "epsilon_k": 406.60448, + "kappa_ab": 0.00064, + "epsilon_k_ab": 2213.11166, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "13353-03-2", + "name": "trimethylene glycol dimethyl ether", + "iupac_name": "methoxy(methoxymethoxymethoxy)methane", + "smiles": "COCOCOCOC", + "inchi": "InChI=1S/C5H12O4/c1-6-3-8-5-9-4-7-2/h3-5H2,1-2H3" + }, + "molarweight": 136.074, + "model_record": { + "m": 4.45025, + "sigma": 3.41506, + "epsilon_k": 246.35208 + } + }, + { + "identifier": { + "cas": "2741-16-4", + "name": "isopropyl phenyl ether", + "iupac_name": "propan-2-yloxybenzene", + "smiles": "CC(C)Oc1ccccc1", + "inchi": "InChI=1S/C9H12O/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3" + }, + "molarweight": 136.089, + "model_record": { + "m": 4.21206, + "sigma": 3.60633, + "epsilon_k": 265.38824 + } + }, + { + "identifier": { + "cas": "3721-95-7", + "name": "cyclobutanecarboxylic acid", + "iupac_name": "cyclobutanecarboxylic acid", + "smiles": "O=C(O)C1CCC1", + "inchi": "InChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7)" + }, + "molarweight": 100.052, + "model_record": { + "m": 2.59068, + "sigma": 3.79229, + "epsilon_k": 364.92074, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3742.27779, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "629-33-4", + "name": "hexyl formate", + "iupac_name": "hexyl formate", + "smiles": "CCCCCCOC=O", + "inchi": "InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3" + }, + "molarweight": 130.099, + "model_record": { + "m": 4.56086, + "sigma": 3.5112, + "epsilon_k": 241.13387 + } + }, + { + "identifier": { + "cas": "85-01-8", + "name": "phenanthrene", + "iupac_name": "phenanthrene", + "smiles": "c1ccc2c(c1)ccc1ccccc12", + "inchi": "InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H" + }, + "molarweight": 178.078, + "model_record": { + "m": 3.53516, + "sigma": 4.06139, + "epsilon_k": 400.53252 + } + }, + { + "identifier": { + "cas": "594-27-4", + "name": "tetramethylstannane", + "iupac_name": "tetramethylstannane", + "smiles": "[CH3].[CH3].[CH3].[CH3].[Sn]", + "inchi": "InChI=1S/4CH3.Sn/h4*1H3;" + }, + "molarweight": 179.996, + "model_record": { + "m": 3.02546, + "sigma": 3.89123, + "epsilon_k": 243.61374 + } + }, + { + "identifier": { + "cas": "1704-62-7", + "name": "2-(2-dimethylaminoethoxy) ethanol", + "iupac_name": "2-[2-(dimethylamino)ethoxy]ethanol", + "smiles": "CN(C)CCOCCO", + "inchi": "InChI=1S/C6H15NO2/c1-7(2)3-5-9-6-4-8/h8H,3-6H2,1-2H3" + }, + "molarweight": 133.11, + "model_record": { + "m": 3.4613, + "sigma": 3.86302, + "epsilon_k": 273.67447, + "kappa_ab": 0.01691, + "epsilon_k_ab": 2065.41029, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "4351-54-6", + "name": "cyclohexyl formate", + "iupac_name": "cyclohexyl formate", + "smiles": "O=COC1CCCCC1", + "inchi": "InChI=1S/C7H12O2/c8-6-9-7-4-2-1-3-5-7/h6-7H,1-5H2" + }, + "molarweight": 128.084, + "model_record": { + "m": 3.54693, + "sigma": 3.67959, + "epsilon_k": 283.4585 + } + }, + { + "identifier": { + "cas": "95-51-2", + "name": "o-chloroaniline", + "iupac_name": "2-chloroaniline", + "smiles": "Nc1ccccc1Cl", + "inchi": "InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2" + }, + "molarweight": 127.019, + "model_record": { + "m": 3.40311, + "sigma": 3.54342, + "epsilon_k": 320.82138, + "kappa_ab": 0.9, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7646-78-8", + "name": "tin tetrachloride", + "iupac_name": "tetrachlorostannane", + "smiles": "[Cl-].[Cl-].[Cl-].[Cl-].[Sn+4]", + "inchi": "InChI=1S/4ClH.Sn/h4*1H;/q;;;;+4/p-4" + }, + "molarweight": 259.778, + "model_record": { + "m": 2.97298, + "sigma": 3.75769, + "epsilon_k": 277.72523 + } + }, + { + "identifier": { + "cas": "105-57-7", + "name": "1,1-diethoxyethane", + "iupac_name": "1,1-diethoxyethane", + "smiles": "CCOC(C)OCC", + "inchi": "InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3" + }, + "molarweight": 118.099, + "model_record": { + "m": 3.89986, + "sigma": 3.61852, + "epsilon_k": 228.5141, + "mu": 1.38 + } + }, + { + "identifier": { + "cas": "1112-39-6", + "name": "dimethyldimethoxysilane", + "iupac_name": "dimethoxy(dimethyl)silane", + "smiles": "CO[Si](C)(C)OC", + "inchi": "InChI=1S/C4H12O2Si/c1-5-7(3,4)6-2/h1-4H3" + }, + "molarweight": 120.061, + "model_record": { + "m": 3.69521, + "sigma": 3.62922, + "epsilon_k": 221.1442, + "mu": 1.31 + } + }, + { + "identifier": { + "cas": "647-42-7", + "name": "3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-octanol", + "iupac_name": "3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol", + "smiles": "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2" + }, + "molarweight": 364.013, + "model_record": { + "m": 3.3264, + "sigma": 4.5, + "epsilon_k": 259.40111, + "kappa_ab": 0.00264, + "epsilon_k_ab": 3089.3345, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7782-41-4", + "name": "fluorine", + "iupac_name": "molecular fluorine", + "smiles": "FF", + "inchi": "InChI=1S/F2/c1-2" + }, + "molarweight": 37.997, + "model_record": { + "m": 1.30208, + "sigma": 2.93343, + "epsilon_k": 99.77277, + "kappa_ab": 0.0001, + "epsilon_k_ab": 304.45243, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "65-85-0", + "name": "benzoic acid", + "iupac_name": "benzoic acid", + "smiles": "O=C(O)c1ccccc1", + "inchi": "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" + }, + "molarweight": 122.037, + "model_record": { + "m": 4.69617, + "sigma": 3.17729, + "epsilon_k": 289.91378, + "kappa_ab": 0.03123, + "epsilon_k_ab": 2137.21733, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "67-47-0", + "name": "5-hydroxymethylfurfural", + "iupac_name": "5-(hydroxymethyl)furan-2-carbaldehyde", + "smiles": "O=Cc1ccc(CO)o1", + "inchi": "InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2" + }, + "molarweight": 126.032, + "model_record": { + "m": 1.6816, + "sigma": 4.5, + "epsilon_k": 426.61839, + "kappa_ab": 0.00013, + "epsilon_k_ab": 5000.0, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "13463-40-6", + "name": "iron pentacarbonyl", + "iupac_name": "carbon monoxide; iron", + "smiles": "[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]", + "inchi": "InChI=1S/5CO.Fe/c5*1-2;" + }, + "molarweight": 195.91, + "model_record": { + "m": 4.07096, + "sigma": 3.49246, + "epsilon_k": 226.32966 + } + }, + { + "identifier": { + "cas": "626-95-9", + "name": "1,4-pentanediol", + "iupac_name": "pentane-1,4-diol", + "smiles": "CC(O)CCCO", + "inchi": "InChI=1S/C5H12O2/c1-5(7)3-2-4-6/h5-7H,2-4H2,1H3" + }, + "molarweight": 104.084, + "model_record": { + "m": 5.30245, + "sigma": 3.07632, + "epsilon_k": 264.16927, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3564.96523, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "540-97-6", + "name": "dodecamethylcyclohexasiloxane", + "iupac_name": "2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane", + "smiles": "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1", + "inchi": "InChI=1S/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3" + }, + "molarweight": 444.113, + "model_record": { + "m": 9.1684, + "sigma": 4.03433, + "epsilon_k": 197.7153, + "mu": 1.56 + } + }, + { + "identifier": { + "cas": "1746-13-0", + "name": "allyl phenyl ether", + "iupac_name": "prop-2-enoxybenzene", + "smiles": "C=CCOc1ccccc1", + "inchi": "InChI=1S/C9H10O/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2" + }, + "molarweight": 134.073, + "model_record": { + "m": 4.14113, + "sigma": 3.57248, + "epsilon_k": 278.08668 + } + }, + { + "identifier": { + "cas": "6765-39-5", + "name": "1-heptadecene", + "iupac_name": "heptadec-1-ene", + "smiles": "C=CCCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3" + }, + "molarweight": 238.266, + "model_record": { + "m": 7.12672, + "sigma": 3.89934, + "epsilon_k": 252.3126 + } + }, + { + "identifier": { + "cas": "112-27-6", + "name": "triethylene glycol", + "iupac_name": "2-[2-(2-hydroxyethoxy)ethoxy]ethanol", + "smiles": "OCCOCCOCCO", + "inchi": "InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2" + }, + "molarweight": 150.089, + "model_record": { + "m": 2.30566, + "sigma": 4.5, + "epsilon_k": 387.95704, + "kappa_ab": 0.00889, + "epsilon_k_ab": 2011.71578, + "na": 2.0, + "nb": 4.0 + } + }, + { + "identifier": { + "cas": "496-11-7", + "name": "indane ", + "iupac_name": "2,3-dihydro-1h-indene", + "smiles": "c1ccc2c(c1)CCC2", + "inchi": "InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2" + }, + "molarweight": 118.078, + "model_record": { + "m": 3.45922, + "sigma": 3.66481, + "epsilon_k": 299.08758 + } + }, + { + "identifier": { + "cas": "1184-58-3", + "name": "dimethylaluminum chloride", + "iupac_name": "chloro(dimethyl)alumane", + "smiles": "[Al+].[CH3].[CH3].[Cl-]", + "inchi": "InChI=1S/2CH3.Al.ClH/h2*1H3;;1H/q;;+1;/p-1" + }, + "molarweight": 91.997, + "model_record": { + "m": 4.24059, + "sigma": 3.05769, + "epsilon_k": 235.98067, + "mu": 1.63 + } + }, + { + "identifier": { + "cas": "7440-37-1", + "name": "argon", + "iupac_name": "argon", + "smiles": "[Ar]", + "inchi": "InChI=1S/Ar" + }, + "molarweight": 39.962, + "model_record": { + "m": 1.0, + "sigma": 3.37751, + "epsilon_k": 117.80903 + } + }, + { + "identifier": { + "cas": "109-66-0", + "name": "pentane", + "iupac_name": "pentane", + "smiles": "CCCCC", + "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" + }, + "molarweight": 72.094, + "model_record": { + "m": 2.74869, + "sigma": 3.72936, + "epsilon_k": 228.73279 + } + }, + { + "identifier": { + "cas": "3497-00-5", + "name": "dichlorophenylphosphine sulfide", + "iupac_name": "dichloro-phenyl-sulfanylidene-lambda5-phosphane", + "smiles": "S=P(Cl)(Cl)c1ccccc1", + "inchi": "InChI=1S/C6H5Cl2PS/c7-9(8,10)6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 209.923, + "model_record": { + "m": 9.36117, + "sigma": 2.78198, + "epsilon_k": 214.32883 + } + }, + { + "identifier": { + "cas": "354-23-4", + "name": "1,2-dichloro-1,2,2-trifluoroethane [r123a]", + "iupac_name": "1,2-dichloro-1,1,2-trifluoroethane", + "smiles": "FC(Cl)C(F)(F)Cl", + "inchi": "InChI=1S/C2HCl2F3/c3-1(5)2(4,6)7/h1H" + }, + "molarweight": 151.941, + "model_record": { + "m": 2.96894, + "sigma": 3.48601, + "epsilon_k": 216.07352, + "mu": 1.302 + } + }, + { + "identifier": { + "cas": "557-00-6", + "name": "propyl isovalerate", + "iupac_name": "propyl 3-methylbutanoate", + "smiles": "CCCOC(=O)CC(C)C", + "inchi": "InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3" + }, + "molarweight": 144.115, + "model_record": { + "m": 4.61344, + "sigma": 3.63893, + "epsilon_k": 238.20116 + } + }, + { + "identifier": { + "cas": "138-86-3", + "name": "limonene", + "iupac_name": "1-methyl-4-prop-1-en-2-ylcyclohexene", + "smiles": "C=C(C)C1CC=C(C)CC1", + "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.75975, + "sigma": 3.89614, + "epsilon_k": 277.94801 + } + }, + { + "identifier": { + "cas": "591-76-4", + "name": "2-methylhexane", + "iupac_name": "2-methylhexane", + "smiles": "CCCCC(C)C", + "inchi": "InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3" + }, + "molarweight": 100.125, + "model_record": { + "m": 3.30335, + "sigma": 3.86513, + "epsilon_k": 239.35097 + } + }, + { + "identifier": { + "cas": "123-86-4", + "name": "butyl acetate", + "iupac_name": "butyl acetate", + "smiles": "CCCCOC(C)=O", + "inchi": "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 4.05326, + "sigma": 3.50442, + "epsilon_k": 239.65009, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "2040-96-2", + "name": "propylcyclopentane", + "iupac_name": "propylcyclopentane", + "smiles": "CCCC1CCCC1", + "inchi": "InChI=1S/C8H16/c1-2-5-8-6-3-4-7-8/h8H,2-7H2,1H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.27518, + "sigma": 3.8972, + "epsilon_k": 270.00464 + } + }, + { + "identifier": { + "cas": "4265-25-2", + "name": "2-methylbenzofuran", + "iupac_name": "2-methyl-1-benzofuran", + "smiles": "Cc1cc2ccccc2o1", + "inchi": "InChI=1S/C9H8O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3" + }, + "molarweight": 132.058, + "model_record": { + "m": 4.11663, + "sigma": 3.48316, + "epsilon_k": 283.51364 + } + }, + { + "identifier": { + "cas": "6163-64-0", + "name": "methyl-tert-butylthioether", + "iupac_name": "2-methyl-2-methylsulfanylpropane", + "smiles": "CSC(C)(C)C", + "inchi": "InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3" + }, + "molarweight": 104.066, + "model_record": { + "m": 2.77365, + "sigma": 3.92011, + "epsilon_k": 273.84587, + "mu": 1.56 + } + }, + { + "identifier": { + "cas": "460-19-5", + "name": "cyanogen", + "iupac_name": "oxalonitrile", + "smiles": "N#CC#N", + "inchi": "InChI=1S/C2N2/c3-1-2-4" + }, + "molarweight": 52.006, + "model_record": { + "m": 2.89306, + "sigma": 2.85606, + "epsilon_k": 191.09911 + } + }, + { + "identifier": { + "cas": "2306-88-9", + "name": "octanoic acid octyl ester", + "iupac_name": "octyl octanoate", + "smiles": "CCCCCCCCOC(=O)CCCCCCC", + "inchi": "InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3" + }, + "molarweight": 256.24, + "model_record": { + "m": 8.51851, + "sigma": 3.61554, + "epsilon_k": 236.49909 + } + }, + { + "identifier": { + "cas": "29072-93-3", + "name": "1,1-dimethyl-1-propoxy ethane", + "iupac_name": "2-methyl-2-propoxypropane", + "smiles": "CCCOC(C)(C)C", + "inchi": "InChI=1S/C7H16O/c1-5-6-8-7(2,3)4/h5-6H2,1-4H3" + }, + "molarweight": 116.12, + "model_record": { + "m": 3.68606, + "sigma": 3.77901, + "epsilon_k": 229.97117 + } + }, + { + "identifier": { + "cas": "108-01-0", + "name": "n,n-dimethylethanolamine (dmmea)", + "iupac_name": "2-(dimethylamino)ethanol", + "smiles": "CN(C)CCO", + "inchi": "InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3" + }, + "molarweight": 89.084, + "model_record": { + "m": 1.6332, + "sigma": 4.5, + "epsilon_k": 368.69906, + "kappa_ab": 0.00422, + "epsilon_k_ab": 2042.55721, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "1067-53-4", + "name": "tris(methoxyethoxy)vinylsilane", + "iupac_name": "ethenyl-tris(2-methoxyethoxy)silane", + "smiles": "C=C[Si](OCCOC)(OCCOC)OCCOC", + "inchi": "InChI=1S/C11H24O6Si/c1-5-18(15-9-6-12-2,16-10-7-13-3)17-11-8-14-4/h5H,1,6-11H2,2-4H3" + }, + "molarweight": 280.134, + "model_record": { + "m": 7.814, + "sigma": 3.61399, + "epsilon_k": 234.69974 + } + }, + { + "identifier": { + "cas": "7782-44-7", + "name": "oxygen", + "iupac_name": "molecular oxygen", + "smiles": "O=O", + "inchi": "InChI=1S/O2/c1-2" + }, + "molarweight": 31.99, + "model_record": { + "m": 1.14702, + "sigma": 3.17933, + "epsilon_k": 113.62724 + } + }, + { + "identifier": { + "cas": "91-23-6", + "name": "2-methoxynitrobenzene", + "iupac_name": "1-methoxy-2-nitrobenzene", + "smiles": "COc1ccccc1[N+](=O)[O-]", + "inchi": "InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3" + }, + "molarweight": 153.043, + "model_record": { + "m": 10.40539, + "sigma": 2.51391, + "epsilon_k": 216.23416, + "mu": 4.83 + } + }, + { + "identifier": { + "cas": "108-48-5", + "name": "2,6-dimethylpyridine", + "iupac_name": "2,6-dimethylpyridine", + "smiles": "Cc1cccc(C)n1", + "inchi": "InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 3.43167, + "sigma": 3.58615, + "epsilon_k": 277.28095, + "mu": 1.68 + } + }, + { + "identifier": { + "cas": "6920-22-5", + "name": "1,2-hexanediol", + "iupac_name": "hexane-1,2-diol", + "smiles": "CCCCC(O)CO", + "inchi": "InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3" + }, + "molarweight": 118.099, + "model_record": { + "m": 3.29109, + "sigma": 3.81743, + "epsilon_k": 260.60215, + "kappa_ab": 0.0186, + "epsilon_k_ab": 2347.36976, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "109-59-1", + "name": "2-isopropoxyethanol", + "iupac_name": "2-propan-2-yloxyethanol", + "smiles": "CC(C)OCCO", + "inchi": "InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3" + }, + "molarweight": 104.084, + "model_record": { + "m": 1.8659, + "sigma": 4.5, + "epsilon_k": 345.81026, + "kappa_ab": 0.00651, + "epsilon_k_ab": 1946.49128, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "95-15-8", + "name": "benzo(b)thiophene", + "iupac_name": "1-benzothiophene", + "smiles": "c1ccc2sccc2c1", + "inchi": "InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" + }, + "molarweight": 134.019, + "model_record": { + "m": 2.94649, + "sigma": 3.82447, + "epsilon_k": 363.07399 + } + }, + { + "identifier": { + "cas": "630-02-4", + "name": "octacosane", + "iupac_name": "octacosane", + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3" + }, + "molarweight": 394.454, + "model_record": { + "m": 11.85246, + "sigma": 3.88288, + "epsilon_k": 248.46039 + } + }, + { + "identifier": { + "cas": "590-18-1", + "name": "cis-2-butene", + "iupac_name": "(z)-but-2-ene", + "smiles": "C/C=C\\C", + "inchi": "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-" + }, + "molarweight": 56.063, + "model_record": { + "m": 2.39076, + "sigma": 3.55752, + "epsilon_k": 225.86263 + } + }, + { + "identifier": { + "cas": "103-11-7", + "name": "2-ethylhexyl acrylate", + "iupac_name": "2-ethylhexyl prop-2-enoate", + "smiles": "C=CC(=O)OCC(CC)CCCC", + "inchi": "InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3" + }, + "molarweight": 184.146, + "model_record": { + "m": 4.56886, + "sigma": 3.98014, + "epsilon_k": 272.06264 + } + }, + { + "identifier": { + "cas": "17071-47-5", + "name": "butyl isobutyl ether", + "iupac_name": "1-(2-methylpropoxy)butane", + "smiles": "CCCCOCC(C)C", + "inchi": "InChI=1S/C8H18O/c1-4-5-6-9-7-8(2)3/h8H,4-7H2,1-3H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 3.78278, + "sigma": 3.9131, + "epsilon_k": 247.26123 + } + }, + { + "identifier": { + "cas": "10024-97-2", + "name": "dinitrogen monoxide", + "iupac_name": "nitrous oxide", + "smiles": "[N-]=[N+]=O", + "inchi": "InChI=1S/N2O/c1-2-3" + }, + "molarweight": 44.001, + "model_record": { + "m": 2.14378, + "sigma": 2.76991, + "epsilon_k": 168.52257 + } + }, + { + "identifier": { + "cas": "25117-34-4", + "name": "5-methylhexadecane", + "iupac_name": "5-methylhexadecane", + "smiles": "CCCCCCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C17H36/c1-4-6-8-9-10-11-12-13-14-16-17(3)15-7-5-2/h17H,4-16H2,1-3H3" + }, + "molarweight": 240.282, + "model_record": { + "m": 5.98105, + "sigma": 4.16851, + "epsilon_k": 269.29863 + } + }, + { + "identifier": { + "cas": "75-18-3", + "name": "dimethyl sulfide", + "iupac_name": "methylsulfanylmethane", + "smiles": "CSC", + "inchi": "InChI=1S/C2H6S/c1-3-2/h1-2H3" + }, + "molarweight": 62.019, + "model_record": { + "m": 2.26319, + "sigma": 3.45771, + "epsilon_k": 265.28425, + "mu": 1.5 + } + }, + { + "identifier": { + "cas": "30673-36-0", + "name": "decanoic acid butyl ester", + "iupac_name": "butyl decanoate", + "smiles": "CCCCCCCCCC(=O)OCCCC", + "inchi": "InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3" + }, + "molarweight": 228.209, + "model_record": { + "m": 6.82014, + "sigma": 3.77288, + "epsilon_k": 248.81426 + } + }, + { + "identifier": { + "cas": "107-16-4", + "name": "hydroxy acetonitrile", + "iupac_name": "2-hydroxyacetonitrile", + "smiles": "N#CCO", + "inchi": "InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2" + }, + "molarweight": 57.021, + "model_record": { + "m": 1.0, + "sigma": 4.1806, + "epsilon_k": 268.76807, + "kappa_ab": 0.00288, + "epsilon_k_ab": 4833.4376, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "338-75-0", + "name": "1,2-dichloro-3,3,3-trifluoropropane", + "iupac_name": "2,3-dichloro-1,1,1-trifluoropropane", + "smiles": "FC(F)(F)C(Cl)CCl", + "inchi": "InChI=1S/C3H3Cl2F3/c4-1-2(5)3(6,7)8/h2H,1H2" + }, + "molarweight": 165.956, + "model_record": { + "m": 1.68755, + "sigma": 4.48583, + "epsilon_k": 341.32055 + } + }, + { + "identifier": { + "cas": "646-06-0", + "name": "1,3-dioxolane", + "iupac_name": "1,3-dioxolane", + "smiles": "C1COCO1", + "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2" + }, + "molarweight": 74.037, + "model_record": { + "m": 2.9603, + "sigma": 3.1356, + "epsilon_k": 261.25062 + } + }, + { + "identifier": { + "cas": "108-75-8", + "name": "2,4,6-trimethylpyridine", + "iupac_name": "2,4,6-trimethylpyridine", + "smiles": "Cc1cc(C)nc(C)c1", + "inchi": "InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3" + }, + "molarweight": 121.089, + "model_record": { + "m": 3.86662, + "sigma": 3.60726, + "epsilon_k": 274.64949, + "mu": 2.04 + } + }, + { + "identifier": { + "cas": "102-09-0", + "name": "diphenyl carbonate", + "iupac_name": "diphenyl carbonate", + "smiles": "O=C(Oc1ccccc1)Oc1ccccc1", + "inchi": "InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H" + }, + "molarweight": 214.063, + "model_record": { + "m": 5.99901, + "sigma": 3.51198, + "epsilon_k": 288.57293 + } + }, + { + "identifier": { + "cas": "105-59-9", + "name": "methyldiethanolamine (mdea)", + "iupac_name": "2-[2-hydroxyethyl(methyl)amino]ethanol", + "smiles": "CN(CCO)CCO", + "inchi": "InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3" + }, + "molarweight": 119.095, + "model_record": { + "m": 2.23789, + "sigma": 4.31149, + "epsilon_k": 355.96367, + "kappa_ab": 0.01103, + "epsilon_k_ab": 2001.90542, + "na": 2.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "105-05-5", + "name": "1,4-diethylbenzene", + "iupac_name": "1,4-diethylbenzene", + "smiles": "CCc1ccc(CC)cc1", + "inchi": "InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.71522, + "sigma": 3.86705, + "epsilon_k": 285.90121 + } + }, + { + "identifier": { + "cas": "626-93-7", + "name": "2-hexanol", + "iupac_name": "hexan-2-ol", + "smiles": "CCCCC(C)O", + "inchi": "InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.29456, + "sigma": 3.76233, + "epsilon_k": 257.5694, + "kappa_ab": 0.00421, + "epsilon_k_ab": 2559.58388, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "25117-24-2", + "name": "4-methyltetradecane", + "iupac_name": "4-methyltetradecane", + "smiles": "CCCCCCCCCCC(C)CCC", + "inchi": "InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-14-15(3)13-5-2/h15H,4-14H2,1-3H3" + }, + "molarweight": 212.25, + "model_record": { + "m": 5.53274, + "sigma": 4.11005, + "epsilon_k": 265.64443 + } + }, + { + "identifier": { + "cas": "75-50-3", + "name": "trimethylamine", + "iupac_name": "n,n-dimethylmethanamine", + "smiles": "CN(C)C", + "inchi": "InChI=1S/C3H9N/c1-4(2)3/h1-3H3" + }, + "molarweight": 59.073, + "model_record": { + "m": 2.36556, + "sigma": 3.60913, + "epsilon_k": 225.80738 + } + }, + { + "identifier": { + "cas": "544-13-8", + "name": "glutaronitrile", + "iupac_name": "pentanedinitrile", + "smiles": "N#CCCCC#N", + "inchi": "InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2" + }, + "molarweight": 94.053, + "model_record": { + "m": 2.88773, + "sigma": 3.68295, + "epsilon_k": 405.30914, + "mu": 3.9 + } + }, + { + "identifier": { + "cas": "540-84-1", + "name": "2,2,4-trimethylpentane", + "iupac_name": "2,2,4-trimethylpentane", + "smiles": "CC(C)CC(C)(C)C", + "inchi": "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.13984, + "sigma": 4.08786, + "epsilon_k": 249.78239 + } + }, + { + "identifier": { + "cas": "110-54-3", + "name": "hexane", + "iupac_name": "hexane", + "smiles": "CCCCCC", + "inchi": "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" + }, + "molarweight": 86.11, + "model_record": { + "m": 3.06506, + "sigma": 3.79083, + "epsilon_k": 236.46956 + } + }, + { + "identifier": { + "cas": "104-57-4", + "name": "benzyl formate", + "iupac_name": "benzyl formate", + "smiles": "O=COCc1ccccc1", + "inchi": "InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2" + }, + "molarweight": 136.052, + "model_record": { + "m": 3.90855, + "sigma": 3.55946, + "epsilon_k": 296.68471, + "mu": 1.84 + } + }, + { + "identifier": { + "cas": "126-33-0", + "name": "sulfolane", + "iupac_name": "thiolane 1,1-dioxide", + "smiles": "O=S1(=O)CCCC1", + "inchi": "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2" + }, + "molarweight": 120.025, + "model_record": { + "m": 3.06974, + "sigma": 3.59202, + "epsilon_k": 375.45722, + "mu": 4.68 + } + }, + { + "identifier": { + "cas": "7783-29-1", + "name": "n-tetrasilane", + "iupac_name": "disilanyl-silylsilane", + "smiles": "[SiH3][SiH2][SiH2][SiH3]", + "inchi": "InChI=1S/H10Si4/c1-3-4-2/h3-4H2,1-2H3" + }, + "molarweight": 121.986, + "model_record": { + "m": 3.21729, + "sigma": 3.97909, + "epsilon_k": 254.40912 + } + }, + { + "identifier": { + "cas": "26730-95-0", + "name": "5-methylheptadecane", + "iupac_name": "5-methylheptadecane", + "smiles": "CCCCCCCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C18H38/c1-4-6-8-9-10-11-12-13-14-15-17-18(3)16-7-5-2/h18H,4-17H2,1-3H3" + }, + "molarweight": 254.297, + "model_record": { + "m": 5.92793, + "sigma": 4.26315, + "epsilon_k": 276.56135 + } + }, + { + "identifier": { + "cas": "90-12-0", + "name": "1-methylnaphthalene", + "iupac_name": "1-methylnaphthalene", + "smiles": "Cc1cccc2ccccc12", + "inchi": "InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3" + }, + "molarweight": 142.078, + "model_record": { + "m": 3.32063, + "sigma": 3.92788, + "epsilon_k": 350.47285 + } + }, + { + "identifier": { + "cas": "628-99-9", + "name": "2-nonanol", + "iupac_name": "nonan-2-ol", + "smiles": "CCCCCCCC(C)O", + "inchi": "InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3" + }, + "molarweight": 144.151, + "model_record": { + "m": 4.45139, + "sigma": 3.80999, + "epsilon_k": 258.72501, + "kappa_ab": 0.00297, + "epsilon_k_ab": 2649.9291, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "583-53-9", + "name": "o-dibromobenzene", + "iupac_name": "1,2-dibromobenzene", + "smiles": "Brc1ccccc1Br", + "inchi": "InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H" + }, + "molarweight": 233.868, + "model_record": { + "m": 3.41557, + "sigma": 3.66801, + "epsilon_k": 334.09398 + } + }, + { + "identifier": { + "cas": "98-87-3", + "name": "benzylidene chloride", + "iupac_name": "dichloromethylbenzene", + "smiles": "ClC(Cl)c1ccccc1", + "inchi": "InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H" + }, + "molarweight": 159.985, + "model_record": { + "m": 3.52642, + "sigma": 3.70955, + "epsilon_k": 313.13603, + "mu": 2.03 + } + }, + { + "identifier": { + "cas": "108-67-8", + "name": "1,3,5-trimethylbenzene", + "iupac_name": "1,3,5-trimethylbenzene", + "smiles": "Cc1cc(C)cc(C)c1", + "inchi": "InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" + }, + "molarweight": 120.094, + "model_record": { + "m": 3.5272, + "sigma": 3.78375, + "epsilon_k": 283.77403 + } + }, + { + "identifier": { + "cas": "109-78-4", + "name": "ethylene cyanohydrin", + "iupac_name": "3-hydroxypropanenitrile", + "smiles": "N#CCCO", + "inchi": "InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2" + }, + "molarweight": 71.037, + "model_record": { + "m": 1.24348, + "sigma": 4.40997, + "epsilon_k": 550.0, + "kappa_ab": 0.00275, + "epsilon_k_ab": 2642.77281, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "585-07-9", + "name": "tert-butyl methacrylate", + "iupac_name": "tert-butyl 2-methylprop-2-enoate", + "smiles": "C=C(C)C(=O)OC(C)(C)C", + "inchi": "InChI=1S/C8H14O2/c1-6(2)7(9)10-8(3,4)5/h1H2,2-5H3" + }, + "molarweight": 142.099, + "model_record": { + "m": 3.99873, + "sigma": 3.79106, + "epsilon_k": 242.92548, + "mu": 1.95 + } + }, + { + "identifier": { + "cas": "1574-41-0", + "name": "cis-1,3-pentadiene", + "iupac_name": "(3z)-penta-1,3-diene", + "smiles": "C=C/C=C\\C", + "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4-" + }, + "molarweight": 68.063, + "model_record": { + "m": 2.68462, + "sigma": 3.58773, + "epsilon_k": 241.67846 + } + }, + { + "identifier": { + "cas": "96-18-4", + "name": "1,2,3-trichloropropane", + "iupac_name": "1,2,3-trichloropropane", + "smiles": "ClCC(Cl)CCl", + "inchi": "InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2" + }, + "molarweight": 145.946, + "model_record": { + "m": 5.26632, + "sigma": 2.98675, + "epsilon_k": 232.43623, + "mu": 1.6 + } + }, + { + "identifier": { + "cas": "563-80-4", + "name": "methyl isopropyl ketone", + "iupac_name": "3-methylbutan-2-one", + "smiles": "CC(=O)C(C)C", + "inchi": "InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3" + }, + "molarweight": 86.073, + "model_record": { + "m": 3.2175, + "sigma": 3.52097, + "epsilon_k": 245.29191, + "mu": 2.8 + } + }, + { + "identifier": { + "cas": "98-51-1", + "name": "p-tert-butyltoluene", + "iupac_name": "1-tert-butyl-4-methylbenzene", + "smiles": "Cc1ccc(C(C)(C)C)cc1", + "inchi": "InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3" + }, + "molarweight": 148.125, + "model_record": { + "m": 3.84456, + "sigma": 3.95814, + "epsilon_k": 283.89577 + } + }, + { + "identifier": { + "cas": "1838-59-1", + "name": "allyl formate", + "iupac_name": "prop-2-enyl formate", + "smiles": "C=CCOC=O", + "inchi": "InChI=1S/C4H6O2/c1-2-3-6-4-5/h2,4H,1,3H2" + }, + "molarweight": 86.037, + "model_record": { + "m": 3.55826, + "sigma": 3.20944, + "epsilon_k": 235.35661 + } + }, + { + "identifier": { + "cas": "2467-10-9", + "name": "1,1,1,5-tetrachloropentane", + "iupac_name": "1,1,1,5-tetrachloropentane", + "smiles": "ClCCCCC(Cl)(Cl)Cl", + "inchi": "InChI=1S/C5H8Cl4/c6-4-2-1-3-5(7,8)9/h1-4H2" + }, + "molarweight": 207.938, + "model_record": { + "m": 8.80429, + "sigma": 2.82506, + "epsilon_k": 198.11459 + } + }, + { + "identifier": { + "cas": "1071-81-4", + "name": "2,2,5,5-tetramethylhexane", + "iupac_name": "2,2,5,5-tetramethylhexane", + "smiles": "CC(C)(C)CCC(C)(C)C", + "inchi": "InChI=1S/C10H22/c1-9(2,3)7-8-10(4,5)6/h7-8H2,1-6H3" + }, + "molarweight": 142.172, + "model_record": { + "m": 3.62094, + "sigma": 4.16831, + "epsilon_k": 252.17979 + } + }, + { + "identifier": { + "cas": "7446-09-5", + "name": "sulfur dioxide", + "iupac_name": "sulfur dioxide", + "smiles": "O=S=O", + "inchi": "InChI=1S/O2S/c1-3-2" + }, + "molarweight": 63.962, + "model_record": { + "m": 2.69291, + "sigma": 2.73194, + "epsilon_k": 203.03892, + "mu": 1.63 + } + }, + { + "identifier": { + "cas": "2882-97-5", + "name": "2,3-dimethylpentadecane", + "iupac_name": "2,3-dimethylpentadecane", + "smiles": "CCCCCCCCCCCCC(C)C(C)C", + "inchi": "InChI=1S/C17H36/c1-5-6-7-8-9-10-11-12-13-14-15-17(4)16(2)3/h16-17H,5-15H2,1-4H3" + }, + "molarweight": 240.282, + "model_record": { + "m": 6.05057, + "sigma": 4.14579, + "epsilon_k": 269.51654 + } + }, + { + "identifier": { + "cas": "88-72-2", + "name": "o-nitrotoluene", + "iupac_name": "1-methyl-2-nitrobenzene", + "smiles": "Cc1ccccc1[N+](=O)[O-]", + "inchi": "InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3" + }, + "molarweight": 137.048, + "model_record": { + "m": 3.60889, + "sigma": 3.60217, + "epsilon_k": 313.55931, + "mu": 3.75 + } + }, + { + "identifier": { + "cas": "115-10-6", + "name": "dimethyl ether", + "iupac_name": "methoxymethane", + "smiles": "COC", + "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" + }, + "molarweight": 46.042, + "model_record": { + "m": 2.2311, + "sigma": 3.27738, + "epsilon_k": 212.16575, + "mu": 1.3 + } + }, + { + "identifier": { + "cas": "107-10-8", + "name": "n-propylamine", + "iupac_name": "propan-1-amine", + "smiles": "CCCN", + "inchi": "InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3" + }, + "molarweight": 59.073, + "model_record": { + "m": 2.9366, + "sigma": 3.28956, + "epsilon_k": 236.80068, + "kappa_ab": 0.0001, + "epsilon_k_ab": 1610.12005, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "927-49-1", + "name": "6-undecanone", + "iupac_name": "undecan-6-one", + "smiles": "CCCCCC(=O)CCCCC", + "inchi": "InChI=1S/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3" + }, + "molarweight": 170.167, + "model_record": { + "m": 5.55943, + "sigma": 3.70343, + "epsilon_k": 250.98159, + "mu": 2.67 + } + }, + { + "identifier": { + "cas": "78-84-2", + "name": "2-methylpropanal", + "iupac_name": "2-methylpropanal", + "smiles": "CC(C)C=O", + "inchi": "InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3" + }, + "molarweight": 72.058, + "model_record": { + "m": 2.88452, + "sigma": 3.44627, + "epsilon_k": 240.63343, + "mu": 2.5 + } + }, + { + "identifier": { + "cas": "106-89-8", + "name": "epichlorohydrin", + "iupac_name": "2-(chloromethyl)oxirane", + "smiles": "ClCC1CO1", + "inchi": "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" + }, + "molarweight": 92.003, + "model_record": { + "m": 3.1093, + "sigma": 3.24064, + "epsilon_k": 280.40042, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "422-56-0", + "name": "1,1-dichloro-2,2,3,3,3-pentafluoropropane r225ca", + "iupac_name": "3,3-dichloro-1,1,1,2,2-pentafluoropropane", + "smiles": "FC(F)(F)C(F)(F)C(Cl)Cl", + "inchi": "InChI=1S/C3HCl2F5/c4-1(5)2(6,7)3(8,9)10/h1H" + }, + "molarweight": 201.938, + "model_record": { + "m": 3.42455, + "sigma": 3.59595, + "epsilon_k": 210.6942 + } + }, + { + "identifier": { + "cas": "76-15-3", + "name": "chloroperfluoroethane [r115]", + "iupac_name": "1-chloro-1,1,2,2,2-pentafluoroethane", + "smiles": "FC(F)(F)C(F)(F)Cl", + "inchi": "InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8" + }, + "molarweight": 153.961, + "model_record": { + "m": 2.76582, + "sigma": 3.5012, + "epsilon_k": 170.66862 + } + }, + { + "identifier": { + "cas": "2027-17-0", + "name": "2-isopropylnaphthalene", + "iupac_name": "2-propan-2-ylnaphthalene", + "smiles": "CC(C)c1ccc2ccccc2c1", + "inchi": "InChI=1S/C13H14/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h3-10H,1-2H3" + }, + "molarweight": 170.11, + "model_record": { + "m": 4.28552, + "sigma": 3.87277, + "epsilon_k": 314.67125 + } + }, + { + "identifier": { + "cas": "7550-45-0", + "name": "titanium tetrachloride", + "iupac_name": "['titanium(+4) cation tetrachloride', 'tetrachlorotitanium']", + "smiles": "[Cl-].[Cl-].[Cl-].[Cl-].[Ti+4]", + "inchi": "InChI=1S/4ClH.Ti/h4*1H;/q;;;;+4/p-4" + }, + "molarweight": 187.823, + "model_record": { + "m": 2.29333, + "sigma": 4.04045, + "epsilon_k": 344.74829 + } + }, + { + "identifier": { + "cas": "111-27-3", + "name": "1-hexanol", + "iupac_name": "hexan-1-ol", + "smiles": "CCCCCCO", + "inchi": "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.54758, + "sigma": 3.66507, + "epsilon_k": 258.93419, + "kappa_ab": 0.00722, + "epsilon_k_ab": 2509.5721, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "106-24-1", + "name": "trans-3,7-dimethyl-2,6-octadien-1-ol", + "iupac_name": "(2e)-3,7-dimethylocta-2,6-dien-1-ol", + "smiles": "CC(C)=CCC/C(C)=C/CO", + "inchi": "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+" + }, + "molarweight": 154.136, + "model_record": { + "m": 2.9082, + "sigma": 4.47039, + "epsilon_k": 337.65555, + "kappa_ab": 0.00116, + "epsilon_k_ab": 3326.92695, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1551-27-5", + "name": "2-propylthiophene", + "iupac_name": "2-propylthiophene", + "smiles": "CCCc1cccs1", + "inchi": "InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3" + }, + "molarweight": 126.05, + "model_record": { + "m": 3.12578, + "sigma": 3.85762, + "epsilon_k": 301.65007 + } + }, + { + "identifier": { + "cas": "609-26-7", + "name": "2-methyl-3-ethyl-pentane", + "iupac_name": "3-ethyl-2-methylpentane", + "smiles": "CCC(CC)C(C)C", + "inchi": "InChI=1S/C8H18/c1-5-8(6-2)7(3)4/h7-8H,5-6H2,1-4H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.3049, + "sigma": 3.98271, + "epsilon_k": 255.59118 + } + }, + { + "identifier": { + "cas": "91-17-8", + "name": "decalin ", + "iupac_name": "1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene", + "smiles": "C1CCC2CCCCC2C1", + "inchi": "InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2" + }, + "molarweight": 138.141, + "model_record": { + "m": 3.24274, + "sigma": 4.07794, + "epsilon_k": 312.42132 + } + }, + { + "identifier": { + "cas": "685-63-2", + "name": "perfluoro-1,3-butadiene", + "iupac_name": "1,1,2,3,4,4-hexafluorobuta-1,3-diene", + "smiles": "FC(F)=C(F)C(F)=C(F)F", + "inchi": "InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10" + }, + "molarweight": 161.99, + "model_record": { + "m": 4.05667, + "sigma": 3.15239, + "epsilon_k": 167.30802 + } + }, + { + "identifier": { + "cas": "123-92-2", + "name": "isoamyl acetate", + "iupac_name": "3-methylbutyl acetate", + "smiles": "CC(=O)OCCC(C)C", + "inchi": "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" + }, + "molarweight": 130.099, + "model_record": { + "m": 4.39541, + "sigma": 3.55938, + "epsilon_k": 237.13467, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "621-70-5", + "name": "hexanoic acid 1,2,3-propanetriyl ester", + "iupac_name": "2,3-di(hexanoyloxy)propyl hexanoate", + "smiles": "CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC", + "inchi": "InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3" + }, + "molarweight": 386.267, + "model_record": { + "m": 9.81644, + "sigma": 3.8214, + "epsilon_k": 246.04115 + } + }, + { + "identifier": { + "cas": "5454-79-5", + "name": "cis-3-methylcyclohexanol", + "iupac_name": "(1r,3s)-3-methylcyclohexan-1-ol", + "smiles": "C[C@H]1CCC[C@@H](O)C1", + "inchi": "InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7+/m0/s1" + }, + "molarweight": 114.104, + "model_record": { + "m": 3.4665, + "sigma": 3.6382, + "epsilon_k": 210.29606, + "kappa_ab": 0.02251, + "epsilon_k_ab": 3482.05012, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "10486-19-8", + "name": "1-tridecanal", + "iupac_name": "tridecanal", + "smiles": "CCCCCCCCCCCCC=O", + "inchi": "InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3" + }, + "molarweight": 198.198, + "model_record": { + "m": 11.20352, + "sigma": 2.95402, + "epsilon_k": 197.98235 + } + }, + { + "identifier": { + "cas": "1640-89-7", + "name": "ethylcyclopentane", + "iupac_name": "ethylcyclopentane", + "smiles": "CCC1CCCC1", + "inchi": "InChI=1S/C7H14/c1-2-7-5-3-4-6-7/h7H,2-6H2,1H3" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.86894, + "sigma": 3.89812, + "epsilon_k": 272.52263 + } + }, + { + "identifier": { + "cas": "4394-85-8", + "name": "n-formylmorpholine", + "iupac_name": "morpholine-4-carbaldehyde", + "smiles": "O=CN1CCOCC1", + "inchi": "InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2" + }, + "molarweight": 115.063, + "model_record": { + "m": 3.60347, + "sigma": 3.42605, + "epsilon_k": 336.6143, + "mu": 2.95 + } + }, + { + "identifier": { + "cas": "120-51-4", + "name": "benzyl benzoate", + "iupac_name": "benzyl benzoate", + "smiles": "O=C(OCc1ccccc1)c1ccccc1", + "inchi": "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" + }, + "molarweight": 212.084, + "model_record": { + "m": 5.48446, + "sigma": 3.68053, + "epsilon_k": 306.57237, + "mu": 2.44 + } + }, + { + "identifier": { + "cas": "71-41-0", + "name": "1-pentanol", + "iupac_name": "pentan-1-ol", + "smiles": "CCCCCO", + "inchi": "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" + }, + "molarweight": 88.089, + "model_record": { + "m": 3.59032, + "sigma": 3.46552, + "epsilon_k": 245.26634, + "kappa_ab": 0.01039, + "epsilon_k_ab": 2356.43743, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "582-16-1", + "name": "2,7-dimethyl naphthalene", + "iupac_name": "2,7-dimethylnaphthalene", + "smiles": "Cc1ccc2ccc(C)cc2c1", + "inchi": "InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3" + }, + "molarweight": 156.094, + "model_record": { + "m": 3.80482, + "sigma": 3.90418, + "epsilon_k": 334.42007 + } + }, + { + "identifier": { + "cas": "534-15-6", + "name": "1,1-dimethoxyethane", + "iupac_name": "1,1-dimethoxyethane", + "smiles": "COC(C)OC", + "inchi": "InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3" + }, + "molarweight": 90.068, + "model_record": { + "m": 3.27833, + "sigma": 3.44454, + "epsilon_k": 228.67569, + "mu": 1.32 + } + }, + { + "identifier": { + "cas": "109-01-3", + "name": "1-methylpiperazine", + "iupac_name": "1-methylpiperazine", + "smiles": "CN1CCNCC1", + "inchi": "InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3" + }, + "molarweight": 100.1, + "model_record": { + "m": 1.78424, + "sigma": 4.5, + "epsilon_k": 365.11248, + "kappa_ab": 0.00641, + "epsilon_k_ab": 1651.20884, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "75-25-2", + "name": "tribromomethane [r20b3]", + "iupac_name": "bromoform", + "smiles": "BrC(Br)Br", + "inchi": "InChI=1S/CHBr3/c2-1(3)4/h1H" + }, + "molarweight": 249.763, + "model_record": { + "m": 2.43366, + "sigma": 3.68471, + "epsilon_k": 351.32037, + "mu": 0.99 + } + }, + { + "identifier": { + "cas": "90-05-1", + "name": "2-methoxyphenol", + "iupac_name": "2-methoxyphenol", + "smiles": "COc1ccccc1O", + "inchi": "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" + }, + "molarweight": 124.052, + "model_record": { + "m": 3.87582, + "sigma": 3.43228, + "epsilon_k": 289.66653, + "kappa_ab": 0.9, + "epsilon_k_ab": 229.79318, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "622-96-8", + "name": "1-ethyl-4-methylbenzene", + "iupac_name": "1-ethyl-4-methylbenzene", + "smiles": "CCc1ccc(C)cc1", + "inchi": "InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3" + }, + "molarweight": 120.094, + "model_record": { + "m": 3.34689, + "sigma": 3.8537, + "epsilon_k": 289.79408 + } + }, + { + "identifier": { + "cas": "79-00-5", + "name": "1,1,2-trichloroethane", + "iupac_name": "1,1,2-trichloroethane", + "smiles": "ClCC(Cl)Cl", + "inchi": "InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2" + }, + "molarweight": 131.93, + "model_record": { + "m": 2.94212, + "sigma": 3.48388, + "epsilon_k": 283.73694, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "591-50-4", + "name": "iodobenzene", + "iupac_name": "iodobenzene", + "smiles": "Ic1ccccc1", + "inchi": "InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 203.944, + "model_record": { + "m": 2.74283, + "sigma": 3.87096, + "epsilon_k": 350.99533, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "105-99-7", + "name": "dibutyl adipate", + "iupac_name": "dibutyl hexanedioate", + "smiles": "CCCCOC(=O)CCCCC(=O)OCCCC", + "inchi": "InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3" + }, + "molarweight": 258.183, + "model_record": { + "m": 7.60694, + "sigma": 3.66819, + "epsilon_k": 251.04872 + } + }, + { + "identifier": { + "cas": "2315-68-6", + "name": "propyl benzoate", + "iupac_name": "propyl benzoate", + "smiles": "CCCOC(=O)c1ccccc1", + "inchi": "InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3" + }, + "molarweight": 164.084, + "model_record": { + "m": 4.97471, + "sigma": 3.55285, + "epsilon_k": 272.57924, + "mu": 1.83 + } + }, + { + "identifier": { + "cas": "591-24-2", + "name": "3-methylcyclohexanone", + "iupac_name": "3-methylcyclohexan-1-one", + "smiles": "CC1CCCC(=O)C1", + "inchi": "InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3" + }, + "molarweight": 112.089, + "model_record": { + "m": 3.19979, + "sigma": 3.75821, + "epsilon_k": 305.98719 + } + }, + { + "identifier": { + "cas": "6291-85-6", + "name": "3-ethyloxy-propylamine", + "iupac_name": "3-ethoxypropan-1-amine", + "smiles": "CCOCCCN", + "inchi": "InChI=1S/C5H13NO/c1-2-7-5-3-4-6/h2-6H2,1H3" + }, + "molarweight": 103.1, + "model_record": { + "m": 1.91803, + "sigma": 4.29639, + "epsilon_k": 177.66214, + "kappa_ab": 0.01182, + "epsilon_k_ab": 3321.34888, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "460-73-1", + "name": "1,1,1,3,3-pentafluoropropane [r245fa]", + "iupac_name": "1,1,1,3,3-pentafluoropropane", + "smiles": "FC(F)CC(F)(F)F", + "inchi": "InChI=1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2" + }, + "molarweight": 134.015, + "model_record": { + "m": 3.73837, + "sigma": 3.13295, + "epsilon_k": 181.33833, + "mu": 1.56 + } + }, + { + "identifier": { + "cas": "111-76-2", + "name": "2-butoxyethanol", + "iupac_name": "2-butoxyethanol", + "smiles": "CCCCOCCO", + "inchi": "InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3" + }, + "molarweight": 118.099, + "model_record": { + "m": 4.89214, + "sigma": 3.3106, + "epsilon_k": 245.3596, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2099.19184, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "5528-43-8", + "name": "(z)-1,2,3,3,3-pentafluoropropene", + "iupac_name": "(z)-1,2,3,3,3-pentafluoroprop-1-ene", + "smiles": "F/C=C(\\F)C(F)(F)F", + "inchi": "InChI=1S/C3HF5/c4-1-2(5)3(6,7)8/h1H/b2-1-" + }, + "molarweight": 132.0, + "model_record": { + "m": 3.30351, + "sigma": 3.22025, + "epsilon_k": 170.31726 + } + }, + { + "identifier": { + "cas": "95-20-5", + "name": "2-methylindole", + "iupac_name": "2-methyl-1h-indole", + "smiles": "Cc1cc2ccccc2[nH]1", + "inchi": "InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3" + }, + "molarweight": 131.073, + "model_record": { + "m": 4.50742, + "sigma": 3.39584, + "epsilon_k": 318.98236, + "mu": 2.49 + } + }, + { + "identifier": { + "cas": "149-57-5", + "name": "2-ethyl hexanoic acid", + "iupac_name": "2-ethylhexanoic acid", + "smiles": "CCCCC(CC)C(=O)O", + "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)" + }, + "molarweight": 144.115, + "model_record": { + "m": 3.39219, + "sigma": 4.06553, + "epsilon_k": 274.86869, + "kappa_ab": 0.00982, + "epsilon_k_ab": 3471.59121, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "79-92-5", + "name": "2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane", + "iupac_name": "2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane", + "smiles": "C=C1C2CCC(C2)C1(C)C", + "inchi": "InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.13504, + "sigma": 4.083, + "epsilon_k": 295.51029 + } + }, + { + "identifier": { + "cas": "79-34-5", + "name": "1,1,2,2-tetrachloroethane", + "iupac_name": "1,1,2,2-tetrachloroethane", + "smiles": "ClC(Cl)C(Cl)Cl", + "inchi": "InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H" + }, + "molarweight": 165.891, + "model_record": { + "m": 3.24445, + "sigma": 3.53114, + "epsilon_k": 290.76515, + "mu": 1.32 + } + }, + { + "identifier": { + "cas": "420-12-2", + "name": "ethylene sulfide [thiirane]", + "iupac_name": "thiirane", + "smiles": "C1CS1", + "inchi": "InChI=1S/C2H4S/c1-2-3-1/h1-2H2" + }, + "molarweight": 60.003, + "model_record": { + "m": 1.96264, + "sigma": 3.4327, + "epsilon_k": 305.58153, + "mu": 1.85 + } + }, + { + "identifier": { + "cas": "111-82-0", + "name": "dodecanoic acid methyl ester", + "iupac_name": "methyl dodecanoate", + "smiles": "CCCCCCCCCCCC(=O)OC", + "inchi": "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3" + }, + "molarweight": 214.193, + "model_record": { + "m": 6.62736, + "sigma": 3.72213, + "epsilon_k": 248.81581, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "590-35-2", + "name": "2,2-dimethylpentane", + "iupac_name": "2,2-dimethylpentane", + "smiles": "CCCC(C)(C)C", + "inchi": "InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3" + }, + "molarweight": 100.125, + "model_record": { + "m": 2.98758, + "sigma": 3.98975, + "epsilon_k": 244.73503 + } + }, + { + "identifier": { + "cas": "1126-79-0", + "name": "butoxybenzene", + "iupac_name": "butoxybenzene", + "smiles": "CCCCOc1ccccc1", + "inchi": "InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3" + }, + "molarweight": 150.104, + "model_record": { + "m": 3.91765, + "sigma": 3.85567, + "epsilon_k": 294.61229 + } + }, + { + "identifier": { + "cas": "99-91-2", + "name": "1-(4-chlorophenyl)ethanone", + "iupac_name": "1-(4-chlorophenyl)ethanone", + "smiles": "CC(=O)c1ccc(Cl)cc1", + "inchi": "InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3" + }, + "molarweight": 154.019, + "model_record": { + "m": 3.84416, + "sigma": 3.63325, + "epsilon_k": 321.73844 + } + }, + { + "identifier": { + "cas": "89-83-8", + "name": "thymol", + "iupac_name": "5-methyl-2-propan-2-ylphenol", + "smiles": "Cc1ccc(C(C)C)c(O)c1", + "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3" + }, + "molarweight": 150.104, + "model_record": { + "m": 2.85441, + "sigma": 4.32507, + "epsilon_k": 360.79953, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3840.06338, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1757-42-2", + "name": "3-methylcyclopentanone", + "iupac_name": "3-methylcyclopentan-1-one", + "smiles": "CC1CCC(=O)C1", + "inchi": "InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3" + }, + "molarweight": 98.073, + "model_record": { + "m": 3.16271, + "sigma": 3.6008, + "epsilon_k": 282.17998, + "mu": 3.14 + } + }, + { + "identifier": { + "cas": "622-85-5", + "name": "phenyl propyl ether", + "iupac_name": "propoxybenzene", + "smiles": "CCCOc1ccccc1", + "inchi": "InChI=1S/C9H12O/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3" + }, + "molarweight": 136.089, + "model_record": { + "m": 3.56248, + "sigma": 3.82761, + "epsilon_k": 298.90725 + } + }, + { + "identifier": { + "cas": "111-77-3", + "name": "diethylene glycol monomethyl ether", + "iupac_name": "2-(2-methoxyethoxy)ethanol", + "smiles": "COCCOCCO", + "inchi": "InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3" + }, + "molarweight": 120.079, + "model_record": { + "m": 2.18534, + "sigma": 4.30808, + "epsilon_k": 342.56292, + "kappa_ab": 0.00671, + "epsilon_k_ab": 2291.89925, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "102-71-6", + "name": "triethanolamine (tea)", + "iupac_name": "2-[bis(2-hydroxyethyl)amino]ethanol", + "smiles": "OCCN(CCO)CCO", + "inchi": "InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2" + }, + "molarweight": 149.105, + "model_record": { + "m": 7.2131, + "sigma": 2.96742, + "epsilon_k": 189.5816, + "kappa_ab": 0.27436, + "epsilon_k_ab": 1719.88938, + "na": 3.0, + "nb": 4.0 + } + }, + { + "identifier": { + "cas": "104-76-7", + "name": "2-ethyl-1-hexanol", + "iupac_name": "2-ethylhexan-1-ol", + "smiles": "CCCCC(CC)CO", + "inchi": "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 3.93947, + "sigma": 3.8296, + "epsilon_k": 267.50639, + "kappa_ab": 0.00207, + "epsilon_k_ab": 2761.61241, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "124-38-9", + "name": "carbon dioxide", + "iupac_name": "carbon dioxide", + "smiles": "O=C=O", + "inchi": "InChI=1S/CO2/c2-1-3" + }, + "molarweight": 43.99, + "model_record": { + "m": 2.53096, + "sigma": 2.57855, + "epsilon_k": 153.31864 + } + }, + { + "identifier": { + "cas": "590-36-3", + "name": "2-methyl-2-pentanol", + "iupac_name": "2-methylpentan-2-ol", + "smiles": "CCCC(C)(C)O", + "inchi": "InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 2.14031, + "sigma": 4.36424, + "epsilon_k": 296.86234, + "kappa_ab": 0.00201, + "epsilon_k_ab": 2806.99352, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "513-08-6", + "name": "tripropyl phosphate", + "iupac_name": "tripropyl phosphate", + "smiles": "CCCOP(=O)(OCCC)OCCC", + "inchi": "InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3" + }, + "molarweight": 224.118, + "model_record": { + "m": 6.7403, + "sigma": 3.55766, + "epsilon_k": 242.776 + } + }, + { + "identifier": { + "cas": "4923-91-5", + "name": "2,3-dimethylbenzo[b]thiophene", + "iupac_name": "2,3-dimethyl-1-benzothiophene", + "smiles": "Cc1sc2ccccc2c1C", + "inchi": "InChI=1S/C10H10S/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3" + }, + "molarweight": 162.05, + "model_record": { + "m": 22.87606, + "sigma": 1.98599, + "epsilon_k": 146.42599 + } + }, + { + "identifier": { + "cas": "110-97-4", + "name": "diisopropanolamine (dipa)", + "iupac_name": "1-(2-hydroxypropylamino)propan-2-ol", + "smiles": "CC(O)CNCC(C)O", + "inchi": "InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3" + }, + "molarweight": 133.11, + "model_record": { + "m": 5.52834, + "sigma": 3.2892, + "epsilon_k": 270.62013, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3117.26339, + "na": 3.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "96-48-0", + "name": "gamma-butyrolactone", + "iupac_name": "oxolan-2-one", + "smiles": "O=C1CCCO1", + "inchi": "InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" + }, + "molarweight": 86.037, + "model_record": { + "m": 2.8454, + "sigma": 3.38215, + "epsilon_k": 328.5109, + "mu": 4.11 + } + }, + { + "identifier": { + "cas": "111-29-5", + "name": "1,5-pentanediol", + "iupac_name": "pentane-1,5-diol", + "smiles": "OCCCCCO", + "inchi": "InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2" + }, + "molarweight": 104.084, + "model_record": { + "m": 2.02917, + "sigma": 4.1024, + "epsilon_k": 94.05423, + "kappa_ab": 0.01576, + "epsilon_k_ab": 3816.80105, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "872-05-9", + "name": "1-decene", + "iupac_name": "dec-1-ene", + "smiles": "C=CCCCCCCCC", + "inchi": "InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3" + }, + "molarweight": 140.157, + "model_record": { + "m": 4.42919, + "sigma": 3.86559, + "epsilon_k": 248.89256 + } + }, + { + "identifier": { + "cas": "781-17-9", + "name": "4,5,9,10-tetrahydropyrene", + "iupac_name": "4,5,9,10-tetrahydropyrene", + "smiles": "c1cc2c3c(c1)CCc1cccc(c1-3)CC2", + "inchi": "InChI=1S/C16H14/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-6H,7-10H2" + }, + "molarweight": 206.11, + "model_record": { + "m": 4.09051, + "sigma": 4.04108, + "epsilon_k": 378.12121 + } + }, + { + "identifier": { + "cas": "767-59-9", + "name": "1-methylindene", + "iupac_name": "1-methyl-1h-indene", + "smiles": "CC1C=Cc2ccccc21", + "inchi": "InChI=1S/C10H10/c1-8-6-7-9-4-2-3-5-10(8)9/h2-8H,1H3" + }, + "molarweight": 130.078, + "model_record": { + "m": 4.74445, + "sigma": 3.3795, + "epsilon_k": 258.82554 + } + }, + { + "identifier": { + "cas": "122-51-0", + "name": "triethyl orthoformate ", + "iupac_name": "diethoxymethoxyethane", + "smiles": "CCOC(OCC)OCC", + "inchi": "InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3" + }, + "molarweight": 148.11, + "model_record": { + "m": 4.77164, + "sigma": 3.57337, + "epsilon_k": 229.34675, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "95-48-7", + "name": "2-methylphenol", + "iupac_name": "2-methylphenol", + "smiles": "Cc1ccccc1O", + "inchi": "InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" + }, + "molarweight": 108.058, + "model_record": { + "m": 3.77576, + "sigma": 3.38936, + "epsilon_k": 294.84218, + "kappa_ab": 0.00958, + "epsilon_k_ab": 1593.76577, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "2437-56-1", + "name": "1-tridecene", + "iupac_name": "tridec-1-ene", + "smiles": "C=CCCCCCCCCCCC", + "inchi": "InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3" + }, + "molarweight": 182.203, + "model_record": { + "m": 5.43015, + "sigma": 3.91593, + "epsilon_k": 254.54713 + } + }, + { + "identifier": { + "cas": "591-87-7", + "name": "acetic acid 2-propenyl ester", + "iupac_name": "prop-2-enyl acetate", + "smiles": "C=CCOC(C)=O", + "inchi": "InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3" + }, + "molarweight": 100.052, + "model_record": { + "m": 3.69342, + "sigma": 3.37024, + "epsilon_k": 242.14638 + } + }, + { + "identifier": { + "cas": "594-91-2", + "name": "perfluoro-2-methyl-butane", + "iupac_name": "1,1,1,2,2,3,4,4,4-nonafluoro-3-(trifluoromethyl)butane", + "smiles": "FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F", + "inchi": "InChI=1S/C5F12/c6-1(3(9,10)11,4(12,13)14)2(7,8)5(15,16)17" + }, + "molarweight": 287.981, + "model_record": { + "m": 4.38356, + "sigma": 3.56051, + "epsilon_k": 168.85714 + } + }, + { + "identifier": { + "cas": "678-26-2", + "name": "perfluoropentane", + "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,5-dodecafluoropentane", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17" + }, + "molarweight": 287.981, + "model_record": { + "m": 4.29377, + "sigma": 3.62194, + "epsilon_k": 169.55361 + } + }, + { + "identifier": { + "cas": "99-86-5", + "name": ".alpha.-terpinene", + "iupac_name": "1-methyl-4-propan-2-ylcyclohexa-1,3-diene", + "smiles": "CC1=CC=C(C(C)C)CC1", + "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.39792, + "sigma": 4.0343, + "epsilon_k": 292.90539 + } + }, + { + "identifier": { + "cas": "123-54-6", + "name": "2,4-pentanedione", + "iupac_name": "pentane-2,4-dione", + "smiles": "CC(=O)CC(C)=O", + "inchi": "InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3" + }, + "molarweight": 100.052, + "model_record": { + "m": 2.14449, + "sigma": 4.07412, + "epsilon_k": 348.86452, + "mu": 3.0 + } + }, + { + "identifier": { + "cas": "123-73-9", + "name": "trans-crotonaldehyde", + "iupac_name": "(e)-but-2-enal", + "smiles": "C/C=C/C=O", + "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+" + }, + "molarweight": 70.042, + "model_record": { + "m": 2.60416, + "sigma": 3.50343, + "epsilon_k": 261.91295, + "mu": 3.67 + } + }, + { + "identifier": { + "cas": "925-15-5", + "name": "dipropyl succinate", + "iupac_name": "dipropyl butanedioate", + "smiles": "CCCOC(=O)CCC(=O)OCCC", + "inchi": "InChI=1S/C10H18O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-8H2,1-2H3" + }, + "molarweight": 202.121, + "model_record": { + "m": 6.07603, + "sigma": 3.57696, + "epsilon_k": 253.63156 + } + }, + { + "identifier": { + "cas": "112-52-7", + "name": "1-chlorododecane", + "iupac_name": "1-chlorododecane", + "smiles": "CCCCCCCCCCCCCl", + "inchi": "InChI=1S/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3" + }, + "molarweight": 204.164, + "model_record": { + "m": 5.54101, + "sigma": 3.89905, + "epsilon_k": 268.55753 + } + }, + { + "identifier": { + "cas": "629-06-1", + "name": "1-chloroheptane", + "iupac_name": "1-chloroheptane", + "smiles": "CCCCCCCCl", + "inchi": "InChI=1S/C7H15Cl/c1-2-3-4-5-6-7-8/h2-7H2,1H3" + }, + "molarweight": 134.086, + "model_record": { + "m": 3.9387, + "sigma": 3.75201, + "epsilon_k": 262.20358 + } + }, + { + "identifier": { + "cas": "13463-39-3", + "name": "nickel tetracarbonyl", + "iupac_name": "carbon monoxide; nickel", + "smiles": "[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ni]", + "inchi": "InChI=1S/4CO.Ni/c4*1-2;" + }, + "molarweight": 169.915, + "model_record": { + "m": 2.83128, + "sigma": 3.85294, + "epsilon_k": 228.27789 + } + }, + { + "identifier": { + "cas": "609-08-5", + "name": "diethyl methylmalonate", + "iupac_name": "diethyl 2-methylpropanedioate", + "smiles": "CCOC(=O)C(C)C(=O)OCC", + "inchi": "InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3" + }, + "molarweight": 174.089, + "model_record": { + "m": 5.90828, + "sigma": 3.38548, + "epsilon_k": 233.42432 + } + }, + { + "identifier": { + "cas": "20063-97-2", + "name": "trans-2-decene", + "iupac_name": "(e)-dec-2-ene", + "smiles": "C/C=C/CCCCCCC", + "inchi": "InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3,5H,4,6-10H2,1-2H3/b5-3+" + }, + "molarweight": 140.157, + "model_record": { + "m": 4.51488, + "sigma": 3.81778, + "epsilon_k": 248.50777 + } + }, + { + "identifier": { + "cas": "78-83-1", + "name": "2-methyl-1-propanol", + "iupac_name": "2-methylpropan-1-ol", + "smiles": "CC(C)CO", + "inchi": "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3" + }, + "molarweight": 74.073, + "model_record": { + "m": 3.26364, + "sigma": 3.38398, + "epsilon_k": 238.57137, + "kappa_ab": 0.00677, + "epsilon_k_ab": 2370.71658, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "544-35-4", + "name": "(z,z)-9,12-octadecadienoic acid ethyl ester", + "iupac_name": "ethyl (9z,12z)-octadeca-9,12-dienoate", + "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC", + "inchi": "InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-" + }, + "molarweight": 308.272, + "model_record": { + "m": 7.18365, + "sigma": 4.11338, + "epsilon_k": 277.68382 + } + }, + { + "identifier": { + "cas": "123-35-3", + "name": "7-methyl-3-methylene-1,6-octadiene", + "iupac_name": "7-methyl-3-methylideneocta-1,6-diene", + "smiles": "C=CC(=C)CCC=C(C)C", + "inchi": "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3" + }, + "molarweight": 136.125, + "model_record": { + "m": 4.24638, + "sigma": 3.80054, + "epsilon_k": 256.83703 + } + }, + { + "identifier": { + "cas": "106-68-3", + "name": "3-octanone", + "iupac_name": "octan-3-one", + "smiles": "CCCCCC(=O)CC", + "inchi": "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3" + }, + "molarweight": 128.12, + "model_record": { + "m": 4.24072, + "sigma": 3.67612, + "epsilon_k": 255.87651, + "mu": 2.44 + } + }, + { + "identifier": { + "cas": "2884-06-2", + "name": "2,3-dimethylnonane", + "iupac_name": "2,3-dimethylnonane", + "smiles": "CCCCCCC(C)C(C)C", + "inchi": "InChI=1S/C11H24/c1-5-6-7-8-9-11(4)10(2)3/h10-11H,5-9H2,1-4H3" + }, + "molarweight": 156.188, + "model_record": { + "m": 4.01644, + "sigma": 4.1442, + "epsilon_k": 270.37498 + } + }, + { + "identifier": { + "cas": "1838-73-9", + "name": "3-methyl-4-heptanol", + "iupac_name": "3-methylheptan-4-ol", + "smiles": "CCCC(O)C(C)CC", + "inchi": "InChI=1S/C8H18O/c1-4-6-8(9)7(3)5-2/h7-9H,4-6H2,1-3H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 5.13816, + "sigma": 3.45699, + "epsilon_k": 212.23137, + "kappa_ab": 0.9, + "epsilon_k_ab": 847.64403, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "75-37-6", + "name": "1,1-difluoroethane [r152a]", + "iupac_name": "1,1-difluoroethane", + "smiles": "CC(F)F", + "inchi": "InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3" + }, + "molarweight": 66.028, + "model_record": { + "m": 2.57721, + "sigma": 3.15564, + "epsilon_k": 180.47936, + "mu": 2.27 + } + }, + { + "identifier": { + "cas": "707-35-7", + "name": "1,3,5-trimethyladamantane", + "iupac_name": "1,3,5-trimethyladamantane", + "smiles": "CC12CC3CC(C)(C1)CC(C)(C3)C2", + "inchi": "InChI=1S/C13H22/c1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h10H,4-9H2,1-3H3" + }, + "molarweight": 178.172, + "model_record": { + "m": 3.69849, + "sigma": 4.22674, + "epsilon_k": 296.24774 + } + }, + { + "identifier": { + "cas": "291-64-5", + "name": "cycloheptane", + "iupac_name": "cycloheptane", + "smiles": "C1CCCCCC1", + "inchi": "InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.69647, + "sigma": 3.92413, + "epsilon_k": 296.18688 + } + }, + { + "identifier": { + "cas": "556-68-3", + "name": "hexadecamethylcyclooctasiloxane", + "iupac_name": "2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-hexadecamethyl-1,3,5,7,9,11,13,15-octaoxa-2,4,6,8,10,12,14,16-octasilacyclohexadecane", + "smiles": "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1", + "inchi": "InChI=1S/C16H48O8Si8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25/h1-16H3" + }, + "molarweight": 592.15, + "model_record": { + "m": 11.46853, + "sigma": 4.11904, + "epsilon_k": 197.40106 + } + }, + { + "identifier": { + "cas": "109-73-9", + "name": "butylamine", + "iupac_name": "butan-1-amine", + "smiles": "CCCCN", + "inchi": "InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3" + }, + "molarweight": 73.089, + "model_record": { + "m": 3.45618, + "sigma": 3.33791, + "epsilon_k": 214.9587, + "kappa_ab": 0.81717, + "epsilon_k_ab": 494.86264, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "88-06-2", + "name": "2,4,6-trichlorophenol", + "iupac_name": "2,4,6-trichlorophenol", + "smiles": "Oc1c(Cl)cc(Cl)cc1Cl", + "inchi": "InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" + }, + "molarweight": 195.925, + "model_record": { + "m": 4.92858, + "sigma": 3.22041, + "epsilon_k": 190.47134, + "kappa_ab": 0.9, + "epsilon_k_ab": 2887.21693, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "540-63-6", + "name": "1,2-ethanedithiol", + "iupac_name": "ethane-1,2-dithiol", + "smiles": "SCCS", + "inchi": "InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2" + }, + "molarweight": 93.991, + "model_record": { + "m": 1.37632, + "sigma": 4.5, + "epsilon_k": 466.00921, + "kappa_ab": 0.0014, + "epsilon_k_ab": 1553.71284, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "108-46-3", + "name": "1,3-dihydroxybenzene ", + "iupac_name": "benzene-1,3-diol", + "smiles": "Oc1cccc(O)c1", + "inchi": "InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H" + }, + "molarweight": 110.037, + "model_record": { + "m": 2.39189, + "sigma": 3.88105, + "epsilon_k": 386.93484, + "kappa_ab": 0.02401, + "epsilon_k_ab": 2003.18796, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "120-82-1", + "name": "1,2,4-trichlorobenzene", + "iupac_name": "1,2,4-trichlorobenzene", + "smiles": "Clc1ccc(Cl)c(Cl)c1", + "inchi": "InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H" + }, + "molarweight": 179.93, + "model_record": { + "m": 3.2833, + "sigma": 3.77251, + "epsilon_k": 333.7118, + "mu": 1.26 + } + }, + { + "identifier": { + "cas": "76-13-1", + "name": "1,1,2-trichloro-1,2,2-trifluoroethane [r113]", + "iupac_name": "1,1,2-trichloro-1,2,2-trifluoroethane", + "smiles": "FC(F)(Cl)C(F)(Cl)Cl", + "inchi": "InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8" + }, + "molarweight": 185.902, + "model_record": { + "m": 2.8049, + "sigma": 3.74996, + "epsilon_k": 234.58027 + } + }, + { + "identifier": { + "cas": "229-87-8", + "name": "phenanthridine", + "iupac_name": "phenanthridine", + "smiles": "c1ccc2c(c1)cnc1ccccc12", + "inchi": "InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H" + }, + "molarweight": 179.073, + "model_record": { + "m": 3.81408, + "sigma": 3.90259, + "epsilon_k": 394.6459 + } + }, + { + "identifier": { + "cas": "75-74-1", + "name": "tetramethyllead", + "iupac_name": "tetramethylplumbane", + "smiles": "[CH3].[CH3].[CH3].[CH3].[Pb]", + "inchi": "InChI=1S/4CH3.Pb/h4*1H3;" + }, + "molarweight": 268.071, + "model_record": { + "m": 3.06498, + "sigma": 3.87942, + "epsilon_k": 266.55267 + } + }, + { + "identifier": { + "cas": "335-36-4", + "name": "perfluoro-2-butyltetrahydrofuran", + "iupac_name": "2,2,3,3,4,4,5-heptafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F", + "inchi": "InChI=1S/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6" + }, + "molarweight": 415.969, + "model_record": { + "m": 5.36052, + "sigma": 3.77472, + "epsilon_k": 187.02867 + } + }, + { + "identifier": { + "cas": "29911-28-2", + "name": "dipropylene glycol butyl ether", + "iupac_name": "1-(1-butoxypropan-2-yloxy)propan-2-ol", + "smiles": "CCCCOCC(C)OCC(C)O", + "inchi": "InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3" + }, + "molarweight": 190.157, + "model_record": { + "m": 3.46082, + "sigma": 4.41545, + "epsilon_k": 334.55764, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "1885-48-9", + "name": "2-(difluoromethoxy)-1,1,1-trifluoroethane", + "iupac_name": "2-(difluoromethoxy)-1,1,1-trifluoroethane", + "smiles": "FC(F)OCC(F)(F)F", + "inchi": "InChI=1S/C3H3F5O/c4-2(5)9-1-3(6,7)8/h2H,1H2" + }, + "molarweight": 150.01, + "model_record": { + "m": 3.75141, + "sigma": 3.23913, + "epsilon_k": 189.09944, + "mu": 1.63 + } + }, + { + "identifier": { + "cas": "628-97-7", + "name": "hexadecanoic acid ethyl ester", + "iupac_name": "ethyl hexadecanoate", + "smiles": "CCCCCCCCCCCCCCCC(=O)OCC", + "inchi": "InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3" + }, + "molarweight": 284.272, + "model_record": { + "m": 8.55175, + "sigma": 3.77946, + "epsilon_k": 247.8225, + "mu": 1.78 + } + }, + { + "identifier": { + "cas": "95-53-4", + "name": "o-methylaniline", + "iupac_name": "2-methylaniline", + "smiles": "Cc1ccccc1N", + "inchi": "InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 3.02158, + "sigma": 3.72713, + "epsilon_k": 339.13581, + "kappa_ab": 0.00175, + "epsilon_k_ab": 2145.79575, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "584-02-1", + "name": "3-pentanol", + "iupac_name": "pentan-3-ol", + "smiles": "CCC(O)CC", + "inchi": "InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3" + }, + "molarweight": 88.089, + "model_record": { + "m": 3.82473, + "sigma": 3.34379, + "epsilon_k": 208.16199, + "kappa_ab": 0.02702, + "epsilon_k_ab": 2323.45962, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1732-09-8", + "name": "octanedioic acid dimethyl ester", + "iupac_name": "dimethyl octanedioate", + "smiles": "COC(=O)CCCCCCC(=O)OC", + "inchi": "InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3" + }, + "molarweight": 202.121, + "model_record": { + "m": 5.83395, + "sigma": 3.61675, + "epsilon_k": 264.63153 + } + }, + { + "identifier": { + "cas": "16499-88-0", + "name": "3-n-butoxypropylamine", + "iupac_name": "3-butoxypropan-1-amine", + "smiles": "CCCCOCCCN", + "inchi": "InChI=1S/C7H17NO/c1-2-3-6-9-7-4-5-8/h2-8H2,1H3" + }, + "molarweight": 131.131, + "model_record": { + "m": 2.47862, + "sigma": 4.5, + "epsilon_k": 337.55133, + "kappa_ab": 0.00408, + "epsilon_k_ab": 1780.63533, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "111-13-7", + "name": "2-octanone", + "iupac_name": "octan-2-one", + "smiles": "CCCCCCC(C)=O", + "inchi": "InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3" + }, + "molarweight": 128.12, + "model_record": { + "m": 4.48576, + "sigma": 3.62189, + "epsilon_k": 251.31303, + "mu": 2.58 + } + }, + { + "identifier": { + "cas": "702-79-4", + "name": "1,3-dimethyl adamantane", + "iupac_name": "1,3-dimethyladamantane", + "smiles": "CC12CC3CC(C1)CC(C)(C3)C2", + "inchi": "InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3" + }, + "molarweight": 164.157, + "model_record": { + "m": 3.02567, + "sigma": 4.38288, + "epsilon_k": 328.54846 + } + }, + { + "identifier": { + "cas": "88-73-3", + "name": "2-chloronitrobenzene", + "iupac_name": "1-chloro-2-nitrobenzene", + "smiles": "O=[N+]([O-])c1ccccc1Cl", + "inchi": "InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H" + }, + "molarweight": 156.993, + "model_record": { + "m": 3.34597, + "sigma": 3.68362, + "epsilon_k": 331.32289, + "mu": 4.64 + } + }, + { + "identifier": { + "cas": "79-31-2", + "name": "2-methylpropanoic acid", + "iupac_name": "2-methylpropanoic acid", + "smiles": "CC(C)C(=O)O", + "inchi": "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)" + }, + "molarweight": 88.052, + "model_record": { + "m": 4.65594, + "sigma": 3.01643, + "epsilon_k": 244.64733, + "kappa_ab": 0.00307, + "epsilon_k_ab": 2043.58731, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "6881-94-3", + "name": "diethylene glycol monopropyl ether", + "iupac_name": "2-(2-propoxyethoxy)ethanol", + "smiles": "CCCOCCOCCO", + "inchi": "InChI=1S/C7H16O3/c1-2-4-9-6-7-10-5-3-8/h8H,2-7H2,1H3" + }, + "molarweight": 148.11, + "model_record": { + "m": 4.80323, + "sigma": 3.56298, + "epsilon_k": 259.85027, + "kappa_ab": 0.06588, + "epsilon_k_ab": 948.33873, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "624-83-9", + "name": "isocyanic acid methyl ester", + "iupac_name": "methylimino(oxo)methane", + "smiles": "CN=C=O", + "inchi": "InChI=1S/C2H3NO/c1-3-2-4/h1H3" + }, + "molarweight": 57.021, + "model_record": { + "m": 2.38707, + "sigma": 3.18418, + "epsilon_k": 231.12726, + "mu": 2.8 + } + }, + { + "identifier": { + "cas": "512-56-1", + "name": "trimethyl phosphate", + "iupac_name": "trimethyl phosphate", + "smiles": "COP(=O)(OC)OC", + "inchi": "InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3" + }, + "molarweight": 140.024, + "model_record": { + "m": 3.96389, + "sigma": 3.43838, + "epsilon_k": 285.01204, + "mu": 3.09 + } + }, + { + "identifier": { + "cas": "106-49-0", + "name": "p-methylaniline", + "iupac_name": "4-methylaniline", + "smiles": "Cc1ccc(N)cc1", + "inchi": "InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 3.69978, + "sigma": 3.56102, + "epsilon_k": 304.56551, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2913.62634, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "111-36-4", + "name": "isocyanic acid butyl ester", + "iupac_name": "1-isocyanatobutane", + "smiles": "CCCCN=C=O", + "inchi": "InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3" + }, + "molarweight": 99.068, + "model_record": { + "m": 4.62351, + "sigma": 3.14392, + "epsilon_k": 219.06805, + "mu": 2.52 + } + }, + { + "identifier": { + "cas": "109-02-4", + "name": "n-methylmorpholine", + "iupac_name": "4-methylmorpholine", + "smiles": "CN1CCOCC1", + "inchi": "InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3" + }, + "molarweight": 101.084, + "model_record": { + "m": 3.08358, + "sigma": 3.63158, + "epsilon_k": 274.0252 + } + }, + { + "identifier": { + "cas": "108-59-8", + "name": "dimethyl malonate", + "iupac_name": "dimethyl propanedioate", + "smiles": "COC(=O)CC(=O)OC", + "inchi": "InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3" + }, + "molarweight": 132.042, + "model_record": { + "m": 5.25377, + "sigma": 3.09373, + "epsilon_k": 245.34478 + } + }, + { + "identifier": { + "cas": "7785-26-4", + "name": "l-.alpha.-pinene", + "iupac_name": "(1s,5s)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene", + "smiles": "CC1=CC[C@H]2C[C@@H]1C2(C)C", + "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.23289, + "sigma": 4.07515, + "epsilon_k": 287.47704 + } + }, + { + "identifier": { + "cas": "104-46-1", + "name": "(cis/trans)-anethole ", + "iupac_name": "1-methoxy-4-[(e)-prop-1-enyl]benzene", + "smiles": "CC=Cc1ccc(OC)cc1", + "inchi": "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3" + }, + "molarweight": 148.089, + "model_record": { + "m": 5.30861, + "sigma": 3.39528, + "epsilon_k": 268.06603, + "mu": 1.5 + } + }, + { + "identifier": { + "cas": "87-85-4", + "name": "hexamethylbenzene", + "iupac_name": "1,2,3,4,5,6-hexamethylbenzene", + "smiles": "Cc1c(C)c(C)c(C)c(C)c1C", + "inchi": "InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3" + }, + "molarweight": 162.141, + "model_record": { + "m": 5.23956, + "sigma": 3.58873, + "epsilon_k": 285.16787 + } + }, + { + "identifier": { + "cas": "3001-72-7", + "name": "1,5-diazabicyclo[4.3.0]non-5-ene", + "iupac_name": "2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine", + "smiles": "C1CN=C2CCCN2C1", + "inchi": "InChI=1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2" + }, + "molarweight": 124.1, + "model_record": { + "m": 4.76957, + "sigma": 3.27147, + "epsilon_k": 279.48445 + } + }, + { + "identifier": { + "cas": "112-73-2", + "name": "diethylene glycol dibutyl ether", + "iupac_name": "1-[2-(2-butoxyethoxy)ethoxy]butane", + "smiles": "CCCCOCCOCCOCCCC", + "inchi": "InChI=1S/C12H26O3/c1-3-5-7-13-9-11-15-12-10-14-8-6-4-2/h3-12H2,1-2H3" + }, + "molarweight": 218.188, + "model_record": { + "m": 4.60277, + "sigma": 4.22311, + "epsilon_k": 288.04347 + } + }, + { + "identifier": { + "cas": "1809-10-5", + "name": "3-bromopentane", + "iupac_name": "3-bromopentane", + "smiles": "CCC(Br)CC", + "inchi": "InChI=1S/C5H11Br/c1-3-5(6)4-2/h5H,3-4H2,1-2H3" + }, + "molarweight": 150.004, + "model_record": { + "m": 2.73778, + "sigma": 3.93553, + "epsilon_k": 292.48992 + } + }, + { + "identifier": { + "cas": "90-02-8", + "name": "salicylaldehyde", + "iupac_name": "2-hydroxybenzaldehyde", + "smiles": "O=Cc1ccccc1O", + "inchi": "InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H" + }, + "molarweight": 122.037, + "model_record": { + "m": 3.4103, + "sigma": 3.53668, + "epsilon_k": 294.63034, + "kappa_ab": 0.9, + "epsilon_k_ab": 346.23775, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "61868-03-9", + "name": "2,3-dimethylheptadecane", + "iupac_name": "2,3-dimethylheptadecane", + "smiles": "CCCCCCCCCCCCCCC(C)C(C)C", + "inchi": "InChI=1S/C19H40/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(4)18(2)3/h18-19H,5-17H2,1-4H3" + }, + "molarweight": 268.313, + "model_record": { + "m": 6.57061, + "sigma": 4.18054, + "epsilon_k": 271.46348 + } + }, + { + "identifier": { + "cas": "14986-21-1", + "name": "hexachlorodisiloxane", + "iupac_name": "trichloro(trichlorosilyloxy)silane", + "smiles": "Cl[Si](Cl)(Cl)O[Si](Cl)(Cl)Cl", + "inchi": "InChI=1S/Cl6OSi2/c1-8(2,3)7-9(4,5)6" + }, + "molarweight": 281.762, + "model_record": { + "m": 4.49898, + "sigma": 3.73967, + "epsilon_k": 227.29342 + } + }, + { + "identifier": { + "cas": "95-47-6", + "name": "o-xylene", + "iupac_name": "1,2-xylene", + "smiles": "Cc1ccccc1C", + "inchi": "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" + }, + "molarweight": 106.078, + "model_record": { + "m": 3.09708, + "sigma": 3.76975, + "epsilon_k": 293.05747 + } + }, + { + "identifier": { + "cas": "75-30-9", + "name": "2-iodopropane", + "iupac_name": "2-iodopropane", + "smiles": "CC(C)I", + "inchi": "InChI=1S/C3H7I/c1-3(2)4/h3H,1-2H3" + }, + "molarweight": 169.959, + "model_record": { + "m": 2.24416, + "sigma": 3.91132, + "epsilon_k": 304.3131, + "mu": 1.95 + } + }, + { + "identifier": { + "cas": "75-69-4", + "name": "trichlorofluoromethane [r11]", + "iupac_name": "trichloro(fluoro)methane", + "smiles": "FC(Cl)(Cl)Cl", + "inchi": "InChI=1S/CCl3F/c2-1(3,4)5" + }, + "molarweight": 135.905, + "model_record": { + "m": 2.2745, + "sigma": 3.68634, + "epsilon_k": 249.68309 + } + }, + { + "identifier": { + "cas": "350-46-9", + "name": "4-fluoronitrobenzene", + "iupac_name": "1-fluoro-4-nitrobenzene", + "smiles": "O=[N+]([O-])c1ccc(F)cc1", + "inchi": "InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H" + }, + "molarweight": 141.023, + "model_record": { + "m": 3.28078, + "sigma": 3.59254, + "epsilon_k": 326.55734, + "mu": 2.87 + } + }, + { + "identifier": { + "cas": "6418-46-8", + "name": "3-methyleicosane", + "iupac_name": "3-methylicosane", + "smiles": "CCCCCCCCCCCCCCCCCC(C)CC", + "inchi": "InChI=1S/C21H44/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3)5-2/h21H,4-20H2,1-3H3" + }, + "molarweight": 296.344, + "model_record": { + "m": 9.64491, + "sigma": 3.77833, + "epsilon_k": 240.81636 + } + }, + { + "identifier": { + "cas": "76-37-9", + "name": "2,2,3,3-tetrafluoro-1-propanol", + "iupac_name": "2,2,3,3-tetrafluoropropan-1-ol", + "smiles": "OCC(F)(F)C(F)F", + "inchi": "InChI=1S/C3H4F4O/c4-2(5)3(6,7)1-8/h2,8H,1H2" + }, + "molarweight": 132.02, + "model_record": { + "m": 4.89974, + "sigma": 2.86594, + "epsilon_k": 215.41158, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2339.47789, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "75-05-8", + "name": "acetonitrile", + "iupac_name": "acetonitrile", + "smiles": "CC#N", + "inchi": "InChI=1S/C2H3N/c1-2-3/h1H3" + }, + "molarweight": 41.027, + "model_record": { + "m": 2.32567, + "sigma": 3.16425, + "epsilon_k": 207.70403, + "mu": 3.92 + } + }, + { + "identifier": { + "cas": "363-72-4", + "name": "pentafluorobenzene", + "iupac_name": "1,2,3,4,5-pentafluorobenzene", + "smiles": "Fc1cc(F)c(F)c(F)c1F", + "inchi": "InChI=1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H" + }, + "molarweight": 168.0, + "model_record": { + "m": 3.58314, + "sigma": 3.41414, + "epsilon_k": 232.75197 + } + }, + { + "identifier": { + "cas": "822-50-4", + "name": "trans-1,2-dimethylcyclopentane", + "iupac_name": "(1r,2r)-1,2-dimethylcyclopentane", + "smiles": "C[C@H]1CCC[C@@H]1C", + "inchi": "InChI=1/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7-/s2" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.84427, + "sigma": 3.91974, + "epsilon_k": 264.31241 + } + }, + { + "identifier": { + "cas": "109-67-1", + "name": "1-pentene", + "iupac_name": "pent-1-ene", + "smiles": "C=CCCC", + "inchi": "InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3" + }, + "molarweight": 70.078, + "model_record": { + "m": 2.47815, + "sigma": 3.80288, + "epsilon_k": 238.16333 + } + }, + { + "identifier": { + "cas": "76-02-8", + "name": "trichloroacetyl chloride", + "iupac_name": "2,2,2-trichloroacetyl chloride", + "smiles": "O=C(Cl)C(Cl)(Cl)Cl", + "inchi": "InChI=1S/C2Cl4O/c3-1(7)2(4,5)6" + }, + "molarweight": 179.87, + "model_record": { + "m": 2.89895, + "sigma": 3.72977, + "epsilon_k": 285.69623, + "mu": 1.2 + } + }, + { + "identifier": { + "cas": "79-43-6", + "name": "dichloroacetic acid", + "iupac_name": "2,2-dichloroacetic acid", + "smiles": "O=C(O)C(Cl)Cl", + "inchi": "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)" + }, + "molarweight": 127.943, + "model_record": { + "m": 1.20065, + "sigma": 4.49299, + "epsilon_k": 210.30845, + "kappa_ab": 0.00829, + "epsilon_k_ab": 4876.97257, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "638-49-3", + "name": "amyl formate", + "iupac_name": "pentyl formate", + "smiles": "CCCCCOC=O", + "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 4.24093, + "sigma": 3.44788, + "epsilon_k": 237.7671, + "mu": 1.9 + } + }, + { + "identifier": { + "cas": "13171-18-1", + "name": "2-methoxy-1,1,1,3,3,3-hexafluoropropane [r356mmz]", + "iupac_name": "1,1,1,3,3,3-hexafluoro-2-methoxypropane", + "smiles": "COC(C(F)(F)F)C(F)(F)F", + "inchi": "InChI=1S/C4H4F6O/c1-11-2(3(5,6)7)4(8,9)10/h2H,1H3" + }, + "molarweight": 182.017, + "model_record": { + "m": 4.38722, + "sigma": 3.30307, + "epsilon_k": 185.45412 + } + }, + { + "identifier": { + "cas": "97-64-3", + "name": "ethyl lactate", + "iupac_name": "ethyl 2-hydroxypropanoate", + "smiles": "CCOC(=O)C(C)O", + "inchi": "InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3" + }, + "molarweight": 118.063, + "model_record": { + "m": 1.86406, + "sigma": 4.5, + "epsilon_k": 386.08727, + "kappa_ab": 0.00057, + "epsilon_k_ab": 2232.62748, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "7058-01-7", + "name": "sec-butylcyclohexane", + "iupac_name": "butan-2-ylcyclohexane", + "smiles": "CCC(C)C1CCCCC1", + "inchi": "InChI=1S/C10H20/c1-3-9(2)10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3" + }, + "molarweight": 140.157, + "model_record": { + "m": 3.56409, + "sigma": 4.0508, + "epsilon_k": 286.46953 + } + }, + { + "identifier": { + "cas": "565-67-3", + "name": "2-methyl-3-pentanol", + "iupac_name": "2-methylpentan-3-ol", + "smiles": "CCC(O)C(C)C", + "inchi": "InChI=1S/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.96657, + "sigma": 3.48877, + "epsilon_k": 237.98826, + "kappa_ab": 0.00225, + "epsilon_k_ab": 2287.79309, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "140-10-3", + "name": "trans-cinnamic acid", + "iupac_name": "(e)-3-phenylprop-2-enoic acid", + "smiles": "O=C(O)/C=C/c1ccccc1", + "inchi": "InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+" + }, + "molarweight": 148.052, + "model_record": { + "m": 2.79469, + "sigma": 4.05506, + "epsilon_k": 277.62777, + "kappa_ab": 0.01328, + "epsilon_k_ab": 5000.0, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "75-71-8", + "name": "dichlorodifluoromethane [r12]", + "iupac_name": "dichloro(difluoro)methane", + "smiles": "FC(F)(Cl)Cl", + "inchi": "InChI=1S/CCl2F2/c2-1(3,4)5" + }, + "molarweight": 119.935, + "model_record": { + "m": 2.20725, + "sigma": 3.5654, + "epsilon_k": 206.85391 + } + }, + { + "identifier": { + "cas": "14940-65-9", + "name": "tritium oxide", + "smiles": "[3H]O[3H]", + "inchi": "InChI=1S/H2O/h1H2/i/hT2" + }, + "molarweight": 18.011, + "model_record": { + "m": 2.63111, + "sigma": 1.99608, + "epsilon_k": 344.33359 + } + }, + { + "identifier": { + "cas": "124-22-1", + "name": "dodecylamine", + "iupac_name": "dodecan-1-amine", + "smiles": "CCCCCCCCCCCCN", + "inchi": "InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3" + }, + "molarweight": 185.214, + "model_record": { + "m": 5.10023, + "sigma": 3.96178, + "epsilon_k": 214.70157, + "kappa_ab": 0.55636, + "epsilon_k_ab": 2347.72321, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "706-31-0", + "name": "cis,trans,trans-1,5,9-cyclododecatriene", + "iupac_name": "cyclododeca-1,5,9-triene", + "smiles": "C1=C/CC/C=C/CC/C=C/CC/1", + "inchi": "InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7+,10-8+" + }, + "molarweight": 162.141, + "model_record": { + "m": 2.87939, + "sigma": 4.5, + "epsilon_k": 365.86498 + } + }, + { + "identifier": { + "cas": "109-68-2", + "name": "2-pentene", + "iupac_name": "(e)-pent-2-ene", + "smiles": "CC=CCC", + "inchi": "InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3" + }, + "molarweight": 70.078, + "model_record": { + "m": 2.4197, + "sigma": 3.81623, + "epsilon_k": 247.87781 + } + }, + { + "identifier": { + "cas": "91-16-7", + "name": "1,2-dimethoxybenzene", + "iupac_name": "1,2-dimethoxybenzene", + "smiles": "COc1ccccc1OC", + "inchi": "InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3" + }, + "molarweight": 138.068, + "model_record": { + "m": 4.29945, + "sigma": 3.45674, + "epsilon_k": 284.87164 + } + }, + { + "identifier": { + "cas": "402-67-5", + "name": "3-fluoronitrobenzene", + "iupac_name": "1-fluoro-3-nitrobenzene", + "smiles": "O=[N+]([O-])c1cccc(F)c1", + "inchi": "InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H" + }, + "molarweight": 141.023, + "model_record": { + "m": 3.28525, + "sigma": 3.57865, + "epsilon_k": 328.43506 + } + }, + { + "identifier": { + "cas": "925-78-0", + "name": "3-nonanone", + "iupac_name": "nonan-3-one", + "smiles": "CCCCCCC(=O)CC", + "inchi": "InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3" + }, + "molarweight": 142.136, + "model_record": { + "m": 4.84869, + "sigma": 3.64319, + "epsilon_k": 250.16129, + "mu": 2.48 + } + }, + { + "identifier": { + "cas": "75-04-7", + "name": "ethylamine", + "iupac_name": "ethanamine", + "smiles": "CCN", + "inchi": "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3" + }, + "molarweight": 45.058, + "model_record": { + "m": 2.79195, + "sigma": 3.08254, + "epsilon_k": 217.92545, + "kappa_ab": 0.04498, + "epsilon_k_ab": 622.42578, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "111-88-6", + "name": "octylmercaptan", + "iupac_name": "octane-1-thiol", + "smiles": "CCCCCCCCS", + "inchi": "InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" + }, + "molarweight": 146.113, + "model_record": { + "m": 4.00689, + "sigma": 3.92772, + "epsilon_k": 280.05912, + "kappa_ab": 0.00605, + "epsilon_k_ab": 1405.88447, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1002-84-2", + "name": "pentadecanoic acid", + "iupac_name": "pentadecanoic acid", + "smiles": "CCCCCCCCCCCCCCC(=O)O", + "inchi": "InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)" + }, + "molarweight": 242.225, + "model_record": { + "m": 6.6234, + "sigma": 3.92723, + "epsilon_k": 272.88887, + "kappa_ab": 0.00635, + "epsilon_k_ab": 3328.43576, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "13360-61-7", + "name": "1-pentadecene", + "iupac_name": "pentadec-1-ene", + "smiles": "C=CCCCCCCCCCCCCC", + "inchi": "InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3" + }, + "molarweight": 210.235, + "model_record": { + "m": 6.14256, + "sigma": 3.93828, + "epsilon_k": 256.27493 + } + }, + { + "identifier": { + "cas": "20816-12-0", + "name": "osmium tetroxide", + "iupac_name": "tetraoxoosmium", + "smiles": "[O-2].[O-2].[O-2].[O-2].[Os+8]", + "inchi": "InChI=1S/4O.Os/q4*-2;+8" + }, + "molarweight": 255.941, + "model_record": { + "m": 2.1234, + "sigma": 3.38476, + "epsilon_k": 378.59057 + } + }, + { + "identifier": { + "cas": "629-08-3", + "name": "heptanenitrile", + "iupac_name": "heptanenitrile", + "smiles": "CCCCCCC#N", + "inchi": "InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3" + }, + "molarweight": 111.105, + "model_record": { + "m": 3.77407, + "sigma": 3.69258, + "epsilon_k": 287.47985 + } + }, + { + "identifier": { + "cas": "26537-19-9", + "name": "methyl 4-tert-butylbenzoate", + "iupac_name": "methyl 4-tert-butylbenzoate", + "smiles": "COC(=O)c1ccc(C(C)(C)C)cc1", + "inchi": "InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3" + }, + "molarweight": 192.115, + "model_record": { + "m": 5.70552, + "sigma": 3.60421, + "epsilon_k": 267.86591 + } + }, + { + "identifier": { + "cas": "1186-53-4", + "name": "2,2,3,4-tetramethylpentane", + "iupac_name": "2,2,3,4-tetramethylpentane", + "smiles": "CC(C)C(C)C(C)(C)C", + "inchi": "InChI=1S/C9H20/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3" + }, + "molarweight": 128.157, + "model_record": { + "m": 3.24524, + "sigma": 4.14986, + "epsilon_k": 267.96763 + } + }, + { + "identifier": { + "cas": "112-49-2", + "name": "triethylene glycol dimethyl ether", + "iupac_name": "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane", + "smiles": "COCCOCCOCCOC", + "inchi": "InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" + }, + "molarweight": 178.121, + "model_record": { + "m": 5.34681, + "sigma": 3.58701, + "epsilon_k": 256.86589, + "mu": 2.24 + } + }, + { + "identifier": { + "cas": "122-97-4", + "name": "3-phenyl-1-propanol", + "iupac_name": "3-phenylpropan-1-ol", + "smiles": "OCCCc1ccccc1", + "inchi": "InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2" + }, + "molarweight": 136.089, + "model_record": { + "m": 4.50376, + "sigma": 3.52814, + "epsilon_k": 292.94532, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3704.69064, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "3710-30-3", + "name": "1,7-octadiene", + "iupac_name": "octa-1,7-diene", + "smiles": "C=CCCCCC=C", + "inchi": "InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2" + }, + "molarweight": 110.11, + "model_record": { + "m": 3.70129, + "sigma": 3.77256, + "epsilon_k": 242.86889 + } + }, + { + "identifier": { + "cas": "598-25-4", + "name": "dimethylallene", + "iupac_name": "3-methylbuta-1,2-diene", + "smiles": "C=C=C(C)C", + "inchi": "InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3" + }, + "molarweight": 68.063, + "model_record": { + "m": 2.68657, + "sigma": 3.59051, + "epsilon_k": 239.04875 + } + }, + { + "identifier": { + "cas": "75-36-5", + "name": "acetyl chloride", + "iupac_name": "acetyl chloride", + "smiles": "CC(=O)Cl", + "inchi": "InChI=1S/C2H3ClO/c1-2(3)4/h1H3" + }, + "molarweight": 77.987, + "model_record": { + "m": 2.63246, + "sigma": 3.25647, + "epsilon_k": 236.53078, + "mu": 2.72 + } + }, + { + "identifier": { + "cas": "287-23-0", + "name": "cyclobutane", + "iupac_name": "cyclobutane", + "smiles": "C1CCC1", + "inchi": "InChI=1S/C4H8/c1-2-4-3-1/h1-4H2" + }, + "molarweight": 56.063, + "model_record": { + "m": 2.03005, + "sigma": 3.66942, + "epsilon_k": 259.5457 + } + }, + { + "identifier": { + "cas": "544-76-3", + "name": "hexadecane", + "iupac_name": "hexadecane", + "smiles": "CCCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" + }, + "molarweight": 226.266, + "model_record": { + "m": 6.90909, + "sigma": 3.87837, + "epsilon_k": 250.17195 + } + }, + { + "identifier": { + "cas": "156-87-6", + "name": "3-amino-1-propanol", + "iupac_name": "3-aminopropan-1-ol", + "smiles": "NCCCO", + "inchi": "InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2" + }, + "molarweight": 75.068, + "model_record": { + "m": 2.75491, + "sigma": 3.21909, + "epsilon_k": 79.86866, + "kappa_ab": 0.03196, + "epsilon_k_ab": 3323.78041, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "623-17-6", + "name": "acetic acid, furfuryl ester", + "iupac_name": "furan-2-ylmethyl acetate", + "smiles": "CC(=O)OCc1ccco1", + "inchi": "InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3" + }, + "molarweight": 140.047, + "model_record": { + "m": 4.5227, + "sigma": 3.35553, + "epsilon_k": 262.35672 + } + }, + { + "identifier": { + "cas": "105-75-9", + "name": "dibutyl ester (e)-2-butenedioic acid", + "iupac_name": "dibutyl (e)-but-2-enedioate", + "smiles": "CCCCOC(=O)/C=C/C(=O)OCCCC", + "inchi": "InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+" + }, + "molarweight": 228.136, + "model_record": { + "m": 6.19943, + "sigma": 3.74038, + "epsilon_k": 266.37276 + } + }, + { + "identifier": { + "cas": "2825-82-3", + "name": "exo-tricyclo[5.2.1.0(2,6)]decane", + "iupac_name": "(1r,2s,6r,7s)-tricyclo[5.2.1.02,6]decane", + "smiles": "C1C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1", + "inchi": "InChI=1/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2/t7-,8+,9+,10-" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.14563, + "sigma": 4.06407, + "epsilon_k": 314.30869 + } + }, + { + "identifier": { + "cas": "127-91-3", + "name": ".beta.-pinene", + "iupac_name": "6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane", + "smiles": "C=C1CCC2CC1C2(C)C", + "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.18936, + "sigma": 4.07828, + "epsilon_k": 296.99679 + } + }, + { + "identifier": { + "cas": "584-03-2", + "name": "1,2-butanediol", + "iupac_name": "butane-1,2-diol", + "smiles": "CCC(O)CO", + "inchi": "InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3" + }, + "molarweight": 90.068, + "model_record": { + "m": 3.92348, + "sigma": 3.21912, + "epsilon_k": 257.75363, + "kappa_ab": 0.04893, + "epsilon_k_ab": 1568.382, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "460-00-4", + "name": "p-fluorobromobenzene", + "iupac_name": "1-bromo-4-fluorobenzene", + "smiles": "Fc1ccc(Br)cc1", + "inchi": "InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H" + }, + "molarweight": 173.948, + "model_record": { + "m": 2.89793, + "sigma": 3.7332, + "epsilon_k": 314.58899 + } + }, + { + "identifier": { + "cas": "104-85-8", + "name": "p-toluonitrile ", + "iupac_name": "4-methylbenzonitrile", + "smiles": "Cc1ccc(C#N)cc1", + "inchi": "InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3" + }, + "molarweight": 117.058, + "model_record": { + "m": 3.48898, + "sigma": 3.64718, + "epsilon_k": 308.33025, + "mu": 4.4 + } + }, + { + "identifier": { + "cas": "2051-30-1", + "name": "2,6-dimethyloctane", + "iupac_name": "2,6-dimethyloctane", + "smiles": "CCC(C)CCCC(C)C", + "inchi": "InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3" + }, + "molarweight": 142.172, + "model_record": { + "m": 4.25771, + "sigma": 3.93753, + "epsilon_k": 246.48391 + } + }, + { + "identifier": { + "cas": "105-46-4", + "name": "sec-butyl acetate", + "iupac_name": "butan-2-yl acetate", + "smiles": "CCC(C)OC(C)=O", + "inchi": "InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 4.16414, + "sigma": 3.46392, + "epsilon_k": 226.81852, + "mu": 1.86 + } + }, + { + "identifier": { + "cas": "629-40-3", + "name": "1,6-dicyanohexane", + "iupac_name": "octanedinitrile", + "smiles": "N#CCCCCCCC#N", + "inchi": "InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2" + }, + "molarweight": 136.1, + "model_record": { + "m": 4.11628, + "sigma": 3.74336, + "epsilon_k": 363.53128 + } + }, + { + "identifier": { + "cas": "3779-29-1", + "name": "diethyl ester 1,1-cyclobutanedicarboxylic acid", + "iupac_name": "diethyl cyclobutane-1,1-dicarboxylate", + "smiles": "CCOC(=O)C1(C(=O)OCC)CCC1", + "inchi": "InChI=1S/C10H16O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h3-7H2,1-2H3" + }, + "molarweight": 200.105, + "model_record": { + "m": 5.93279, + "sigma": 3.5315, + "epsilon_k": 245.22991 + } + }, + { + "identifier": { + "cas": "106-38-7", + "name": "4-bromotoluene", + "iupac_name": "1-bromo-4-methylbenzene", + "smiles": "Cc1ccc(Br)cc1", + "inchi": "InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3" + }, + "molarweight": 169.973, + "model_record": { + "m": 3.50937, + "sigma": 3.63632, + "epsilon_k": 300.53113, + "mu": 1.9 + } + }, + { + "identifier": { + "cas": "100-37-8", + "name": "n,n-diethylethanolamine (demea)", + "iupac_name": "2-(diethylamino)ethanol", + "smiles": "CCN(CC)CCO", + "inchi": "InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3" + }, + "molarweight": 117.115, + "model_record": { + "m": 2.13996, + "sigma": 4.5, + "epsilon_k": 351.45698, + "kappa_ab": 0.00317, + "epsilon_k_ab": 1954.28866, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "463-49-0", + "name": "propadiene", + "iupac_name": "propa-1,2-diene", + "smiles": "C=C=C", + "inchi": "InChI=1S/C3H4/c1-3-2/h1-2H2" + }, + "molarweight": 40.031, + "model_record": { + "m": 1.97921, + "sigma": 3.36589, + "epsilon_k": 222.99172 + } + }, + { + "identifier": { + "cas": "150-76-5", + "name": "p-methoxyphenol", + "iupac_name": "4-methoxyphenol", + "smiles": "COc1ccc(O)cc1", + "inchi": "InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3" + }, + "molarweight": 124.052, + "model_record": { + "m": 1.88128, + "sigma": 4.5, + "epsilon_k": 436.7521, + "kappa_ab": 0.00212, + "epsilon_k_ab": 3046.93194, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "60-29-7", + "name": "diethyl ether", + "iupac_name": "ethoxyethane", + "smiles": "CCOCC", + "inchi": "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" + }, + "molarweight": 74.073, + "model_record": { + "m": 2.97883, + "sigma": 3.50108, + "epsilon_k": 219.43339, + "mu": 1.15 + } + }, + { + "identifier": { + "cas": "92-06-8", + "name": "m-terphenyl", + "iupac_name": "1,3-diphenylbenzene", + "smiles": "c1ccc(-c2cccc(-c3ccccc3)c2)cc1", + "inchi": "InChI=1S/C18H14/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16/h1-14H" + }, + "molarweight": 230.11, + "model_record": { + "m": 5.51325, + "sigma": 3.82612, + "epsilon_k": 333.12204 + } + }, + { + "identifier": { + "cas": "111-70-6", + "name": "1-heptanol", + "iupac_name": "heptan-1-ol", + "smiles": "CCCCCCCO", + "inchi": "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3" + }, + "molarweight": 116.12, + "model_record": { + "m": 3.1954, + "sigma": 3.9887, + "epsilon_k": 282.2732, + "kappa_ab": 0.00298, + "epsilon_k_ab": 2944.42231, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "112-37-8", + "name": "undecanoic acid", + "iupac_name": "undecanoic acid", + "smiles": "CCCCCCCCCCC(=O)O", + "inchi": "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)" + }, + "molarweight": 186.162, + "model_record": { + "m": 5.67792, + "sigma": 3.74657, + "epsilon_k": 261.49708, + "kappa_ab": 0.01926, + "epsilon_k_ab": 2931.36764, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "3852-09-3", + "name": "propionic acid,beta-methoxy,methyl ester", + "iupac_name": "methyl 3-methoxypropanoate", + "smiles": "COCCC(=O)OC", + "inchi": "InChI=1S/C5H10O3/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3" + }, + "molarweight": 118.063, + "model_record": { + "m": 4.53217, + "sigma": 3.25371, + "epsilon_k": 240.14143 + } + }, + { + "identifier": { + "cas": "629-78-7", + "name": "heptadecane", + "iupac_name": "heptadecane", + "smiles": "CCCCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3" + }, + "molarweight": 240.282, + "model_record": { + "m": 7.42946, + "sigma": 3.87719, + "epsilon_k": 248.12528 + } + }, + { + "identifier": { + "cas": "122-62-3", + "name": "bis-(2-ethylhexyl)-sebacate", + "iupac_name": "bis(2-ethylhexyl) decanedioate", + "smiles": "CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC", + "inchi": "InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3" + }, + "molarweight": 426.371, + "model_record": { + "m": 11.85073, + "sigma": 3.81642, + "epsilon_k": 245.22057 + } + }, + { + "identifier": { + "cas": "307-34-6", + "name": "perfluoro-n-octane", + "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26" + }, + "molarweight": 437.971, + "model_record": { + "m": 5.67921, + "sigma": 3.76137, + "epsilon_k": 183.04033 + } + }, + { + "identifier": { + "cas": "380-43-8", + "name": "2-chloro-1,1,2-trifluoroethylpropyl ether", + "smiles": "CCCOC(F)(F)C(F)Cl", + "inchi": "InChI=1S/C5H8ClF3O/c1-2-3-10-5(8,9)4(6)7/h4H,2-3H2,1H3" + }, + "molarweight": 176.022, + "model_record": { + "m": 4.26222, + "sigma": 3.5261, + "epsilon_k": 222.45664 + } + }, + { + "identifier": { + "cas": "7443-55-2", + "name": "trans-3-methylcyclohexanol", + "iupac_name": "(1s,3s)-3-methylcyclohexan-1-ol", + "smiles": "C[C@H]1CCC[C@H](O)C1", + "inchi": "InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7-/m0/s1" + }, + "molarweight": 114.104, + "model_record": { + "m": 2.02541, + "sigma": 4.5, + "epsilon_k": 382.535, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3697.22317, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "106-47-8", + "name": "p-chloroaniline", + "iupac_name": "4-chloroaniline", + "smiles": "Nc1ccc(Cl)cc1", + "inchi": "InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" + }, + "molarweight": 127.019, + "model_record": { + "m": 2.25126, + "sigma": 4.09606, + "epsilon_k": 339.06486, + "kappa_ab": 0.10401, + "epsilon_k_ab": 2380.88581, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "110-95-2", + "name": "n,n,n',n'-tetramethyl-1,3-diamino propane", + "iupac_name": "n,n,n',n'-tetramethylpropane-1,3-diamine", + "smiles": "CN(C)CCCN(C)C", + "inchi": "InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3" + }, + "molarweight": 130.147, + "model_record": { + "m": 4.02618, + "sigma": 3.79989, + "epsilon_k": 247.5631 + } + }, + { + "identifier": { + "cas": "928-45-0", + "name": "n-butylnitrate", + "iupac_name": "butyl nitrate", + "smiles": "CCCCO[N+](=O)[O-]", + "inchi": "InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3" + }, + "molarweight": 119.058, + "model_record": { + "m": 3.48351, + "sigma": 3.55917, + "epsilon_k": 269.72221 + } + }, + { + "identifier": { + "cas": "120-72-9", + "name": "indole", + "iupac_name": "1h-indole", + "smiles": "c1ccc2[nH]ccc2c1", + "inchi": "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H" + }, + "molarweight": 117.058, + "model_record": { + "m": 3.7028, + "sigma": 3.46446, + "epsilon_k": 345.06845, + "mu": 2.08 + } + }, + { + "identifier": { + "cas": "106-31-0", + "name": "butyric anhydride", + "iupac_name": "butanoyl butanoate", + "smiles": "CCCC(=O)OC(=O)CCC", + "inchi": "InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3" + }, + "molarweight": 158.094, + "model_record": { + "m": 5.13276, + "sigma": 3.51616, + "epsilon_k": 250.71016 + } + }, + { + "identifier": { + "cas": "96-37-7", + "name": "methylcyclopentane", + "iupac_name": "methylcyclopentane", + "smiles": "CC1CCCC1", + "inchi": "InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3" + }, + "molarweight": 84.094, + "model_record": { + "m": 2.64252, + "sigma": 3.80097, + "epsilon_k": 263.53959 + } + }, + { + "identifier": { + "cas": "112-62-9", + "name": "methyl oleate", + "iupac_name": "methyl (z)-octadec-9-enoate", + "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OC", + "inchi": "InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-" + }, + "molarweight": 296.272, + "model_record": { + "m": 8.82621, + "sigma": 3.78155, + "epsilon_k": 249.5465 + } + }, + { + "identifier": { + "cas": "2213-32-3", + "name": "2,4-dimethyl-1-pentene", + "iupac_name": "2,4-dimethylpent-1-ene", + "smiles": "C=C(C)CC(C)C", + "inchi": "InChI=1S/C7H14/c1-6(2)5-7(3)4/h7H,1,5H2,2-4H3" + }, + "molarweight": 98.11, + "model_record": { + "m": 3.07038, + "sigma": 3.89844, + "epsilon_k": 243.85321 + } + }, + { + "identifier": { + "cas": "502-49-8", + "name": "cyclooctanone", + "iupac_name": "cyclooctanone", + "smiles": "O=C1CCCCCCC1", + "inchi": "InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2" + }, + "molarweight": 126.104, + "model_record": { + "m": 2.90475, + "sigma": 4.02348, + "epsilon_k": 345.98015 + } + }, + { + "identifier": { + "cas": "4437-85-8", + "name": "1,2-butylenecarbonate", + "iupac_name": "4-ethyl-1,3-dioxolan-2-one", + "smiles": "CCC1COC(=O)O1", + "inchi": "InChI=1S/C5H8O3/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3" + }, + "molarweight": 116.047, + "model_record": { + "m": 3.33303, + "sigma": 3.53941, + "epsilon_k": 365.23054 + } + }, + { + "identifier": { + "cas": "421-14-7", + "name": "trifluoromethoxymethane", + "iupac_name": "trifluoro(methoxy)methane", + "smiles": "COC(F)(F)F", + "inchi": "InChI=1S/C2H3F3O/c1-6-2(3,4)5/h1H3" + }, + "molarweight": 100.014, + "model_record": { + "m": 2.32026, + "sigma": 3.51614, + "epsilon_k": 203.20693 + } + }, + { + "identifier": { + "cas": "36653-82-4", + "name": "1-hexadecanol", + "iupac_name": "hexadecan-1-ol", + "smiles": "CCCCCCCCCCCCCCCCO", + "inchi": "InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3" + }, + "molarweight": 242.261, + "model_record": { + "m": 6.46632, + "sigma": 4.01514, + "epsilon_k": 274.31616, + "kappa_ab": 0.00116, + "epsilon_k_ab": 3285.90929, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "100-71-0", + "name": "2-ethylpyridine", + "iupac_name": "2-ethylpyridine", + "smiles": "CCc1ccccn1", + "inchi": "InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 3.44995, + "sigma": 3.56645, + "epsilon_k": 280.89108 + } + }, + { + "identifier": { + "cas": "616-42-2", + "name": "dimethylester sulfurous acid", + "iupac_name": "dimethyl sulfite", + "smiles": "COS(=O)OC", + "inchi": "InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3" + }, + "molarweight": 110.004, + "model_record": { + "m": 3.5552, + "sigma": 3.25269, + "epsilon_k": 266.57358 + } + }, + { + "identifier": { + "cas": "96-11-7", + "name": "1,2,3-tribromopropane", + "iupac_name": "1,2,3-tribromopropane", + "smiles": "BrCC(Br)CBr", + "inchi": "InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2" + }, + "molarweight": 277.794, + "model_record": { + "m": 3.76035, + "sigma": 3.51173, + "epsilon_k": 316.86914 + } + }, + { + "identifier": { + "cas": "2883-02-5", + "name": "n-nonylcyclohexane", + "iupac_name": "nonylcyclohexane", + "smiles": "CCCCCCCCCC1CCCCC1", + "inchi": "InChI=1S/C15H30/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h15H,2-14H2,1H3" + }, + "molarweight": 210.235, + "model_record": { + "m": 5.78398, + "sigma": 3.96491, + "epsilon_k": 269.56951 + } + }, + { + "identifier": { + "cas": "115-84-4", + "name": "2-butyl-2-ethyl-1,3-propanediol", + "iupac_name": "2-butyl-2-ethylpropane-1,3-diol", + "smiles": "CCCCC(CC)(CO)CO", + "inchi": "InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3" + }, + "molarweight": 160.146, + "model_record": { + "m": 4.04372, + "sigma": 3.82803, + "epsilon_k": 157.96277, + "kappa_ab": 0.09207, + "epsilon_k_ab": 2913.72696, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "354-51-8", + "name": "1,2-dibromo-1-chloro-1,2,2-trifluoroethane", + "iupac_name": "1,2-dibromo-1-chloro-1,2,2-trifluoroethane", + "smiles": "FC(F)(Br)C(F)(Cl)Br", + "inchi": "InChI=1S/C2Br2ClF3/c3-1(5,6)2(4,7)8" + }, + "molarweight": 273.801, + "model_record": { + "m": 2.80746, + "sigma": 3.86073, + "epsilon_k": 268.8613 + } + }, + { + "identifier": { + "cas": "624-54-4", + "name": "amyl propioanate", + "iupac_name": "pentyl propanoate", + "smiles": "CCCCCOC(=O)CC", + "inchi": "InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3" + }, + "molarweight": 144.115, + "model_record": { + "m": 5.0311, + "sigma": 3.53421, + "epsilon_k": 234.61142 + } + }, + { + "identifier": { + "cas": "538-93-2", + "name": "isobutylbenzene", + "iupac_name": "2-methylpropylbenzene", + "smiles": "CC(C)Cc1ccccc1", + "inchi": "InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.47499, + "sigma": 3.96166, + "epsilon_k": 288.24615 + } + }, + { + "identifier": { + "cas": "30673-60-0", + "name": "decanoic acid propyl ester", + "iupac_name": "propyl decanoate", + "smiles": "CCCCCCCCCC(=O)OCCC", + "inchi": "InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3" + }, + "molarweight": 214.193, + "model_record": { + "m": 6.31978, + "sigma": 3.78505, + "epsilon_k": 250.45298 + } + }, + { + "identifier": { + "cas": "67-64-1", + "name": "acetone", + "iupac_name": "propan-2-one", + "smiles": "CC(C)=O", + "inchi": "InChI=1S/C3H6O/c1-3(2)4/h1-2H3" + }, + "molarweight": 58.042, + "model_record": { + "m": 2.78618, + "sigma": 3.24884, + "epsilon_k": 231.11777, + "mu": 2.88 + } + }, + { + "identifier": { + "cas": "10028-15-6", + "name": "ozone", + "iupac_name": "ozone", + "smiles": "O=[O+][O-]", + "inchi": "InChI=1S/O3/c1-3-2" + }, + "molarweight": 47.985, + "model_record": { + "m": 1.83787, + "sigma": 2.91244, + "epsilon_k": 159.46303 + } + }, + { + "identifier": { + "cas": "120-83-2", + "name": "2,4-dichlorophenol", + "iupac_name": "2,4-dichlorophenol", + "smiles": "Oc1ccc(Cl)cc1Cl", + "inchi": "InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" + }, + "molarweight": 161.964, + "model_record": { + "m": 1.88812, + "sigma": 4.5, + "epsilon_k": 449.15265, + "kappa_ab": 0.00815, + "epsilon_k_ab": 1784.02856, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7782-50-5", + "name": "chlorine", + "iupac_name": "molecular chlorine", + "smiles": "ClCl", + "inchi": "InChI=1S/Cl2/c1-2" + }, + "molarweight": 69.938, + "model_record": { + "m": 1.42512, + "sigma": 3.46815, + "epsilon_k": 278.31499, + "kappa_ab": 0.00029, + "epsilon_k_ab": 968.73217, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "2712-92-7", + "name": "trifluoromethyl)-phosphonous dibromide", + "iupac_name": "dibromo-(trifluoromethyl)phosphane", + "smiles": "FC(F)(F)P(Br)Br", + "inchi": "InChI=1S/CBr2F3P/c2-7(3)1(4,5)6" + }, + "molarweight": 257.806, + "model_record": { + "m": 2.12889, + "sigma": 4.21141, + "epsilon_k": 312.94272 + } + }, + { + "identifier": { + "cas": "109-83-1", + "name": "n-methylethanolamine", + "iupac_name": "2-(methylamino)ethanol", + "smiles": "CNCCO", + "inchi": "InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3" + }, + "molarweight": 75.068, + "model_record": { + "m": 3.99492, + "sigma": 3.05032, + "epsilon_k": 235.72352, + "kappa_ab": 0.09324, + "epsilon_k_ab": 1204.45109, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "589-38-8", + "name": "3-hexanone", + "iupac_name": "hexan-3-one", + "smiles": "CCCC(=O)CC", + "inchi": "InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3" + }, + "molarweight": 100.089, + "model_record": { + "m": 3.6802, + "sigma": 3.541, + "epsilon_k": 252.67369 + } + }, + { + "identifier": { + "cas": "1560-88-9", + "name": "2-methyloctadecane", + "iupac_name": "2-methyloctadecane", + "smiles": "CCCCCCCCCCCCCCCCC(C)C", + "inchi": "InChI=1S/C19H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h19H,4-18H2,1-3H3" + }, + "molarweight": 268.313, + "model_record": { + "m": 7.73766, + "sigma": 3.95566, + "epsilon_k": 252.55501 + } + }, + { + "identifier": { + "cas": "565-80-0", + "name": "2,4-dimethyl-3-pentanone", + "iupac_name": "2,4-dimethylpentan-3-one", + "smiles": "CC(C)C(=O)C(C)C", + "inchi": "InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3" + }, + "molarweight": 114.104, + "model_record": { + "m": 3.68879, + "sigma": 3.70711, + "epsilon_k": 246.22157, + "mu": 2.73 + } + }, + { + "identifier": { + "cas": "116-15-4", + "name": "perfluoropropylene", + "iupac_name": "1,1,2,3,3,3-hexafluoroprop-1-ene", + "smiles": "FC(F)=C(F)C(F)(F)F", + "inchi": "InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9" + }, + "molarweight": 149.99, + "model_record": { + "m": 3.40869, + "sigma": 3.22719, + "epsilon_k": 159.26613 + } + }, + { + "identifier": { + "cas": "71-43-2", + "name": "benzene", + "iupac_name": "benzene", + "smiles": "c1ccccc1", + "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + }, + "molarweight": 78.047, + "model_record": { + "m": 2.51627, + "sigma": 3.61064, + "epsilon_k": 284.11055 + } + }, + { + "identifier": { + "cas": "592-84-7", + "name": "formic acid butyl ester", + "iupac_name": "butyl formate", + "smiles": "CCCCOC=O", + "inchi": "InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3" + }, + "molarweight": 102.068, + "model_record": { + "m": 3.70164, + "sigma": 3.43596, + "epsilon_k": 240.20651, + "mu": 2.03 + } + }, + { + "identifier": { + "cas": "16219-75-3", + "name": "5-ethylidenebicyclo[2.2.1]hept-2-ene ", + "iupac_name": "5-ethylidenebicyclo[2.2.1]hept-2-ene", + "smiles": "CC=C1CC2C=CC1C2", + "inchi": "InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7,9H,5-6H2,1H3" + }, + "molarweight": 120.094, + "model_record": { + "m": 3.17637, + "sigma": 3.85927, + "epsilon_k": 288.76235 + } + }, + { + "identifier": { + "cas": "111-15-9", + "name": "ethylene glycol monoethyl ether acetate", + "iupac_name": "2-ethoxyethyl acetate", + "smiles": "CCOCCOC(C)=O", + "inchi": "InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3" + }, + "molarweight": 132.079, + "model_record": { + "m": 5.03484, + "sigma": 3.30378, + "epsilon_k": 231.75439, + "mu": 2.25 + } + }, + { + "identifier": { + "cas": "13952-84-6", + "name": "sec-butylamine", + "iupac_name": "butan-2-amine", + "smiles": "CCC(C)N", + "inchi": "InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3" + }, + "molarweight": 73.089, + "model_record": { + "m": 3.00348, + "sigma": 3.51309, + "epsilon_k": 239.36265, + "kappa_ab": 0.00022, + "epsilon_k_ab": 1896.39111, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "96-23-1", + "name": "1,3-dichloro-2-propanol", + "iupac_name": "1,3-dichloropropan-2-ol", + "smiles": "OC(CCl)CCl", + "inchi": "InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2" + }, + "molarweight": 127.98, + "model_record": { + "m": 1.56471, + "sigma": 4.5, + "epsilon_k": 445.81904, + "kappa_ab": 0.00274, + "epsilon_k_ab": 2458.75846, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "74-99-7", + "name": "propyne", + "iupac_name": "prop-1-yne", + "smiles": "C#CC", + "inchi": "InChI=1S/C3H4/c1-3-2/h1H,2H3" + }, + "molarweight": 40.031, + "model_record": { + "m": 2.39289, + "sigma": 3.15096, + "epsilon_k": 208.71275, + "mu": 0.781 + } + }, + { + "identifier": { + "cas": "7791-25-5", + "name": "sulfuryl chloride", + "iupac_name": "sulfuryl dichloride", + "smiles": "O=S(=O)(Cl)Cl", + "inchi": "InChI=1S/Cl2O2S/c1-5(2,3)4" + }, + "molarweight": 133.9, + "model_record": { + "m": 2.68666, + "sigma": 3.39456, + "epsilon_k": 263.61122, + "mu": 1.81 + } + }, + { + "identifier": { + "cas": "22331-09-5", + "name": "5-methyltricosane", + "iupac_name": "5-methyltricosane", + "smiles": "CCCCCCCCCCCCCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C24H50/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(3)22-7-5-2/h24H,4-23H2,1-3H3" + }, + "molarweight": 338.391, + "model_record": { + "m": 10.04695, + "sigma": 3.89711, + "epsilon_k": 248.19868 + } + }, + { + "identifier": { + "cas": "89-78-1", + "name": "dl-(1r,2s,5r)-rel-5-methyl-2-(1-methylethyl)cyclohexanol", + "iupac_name": "5-methyl-2-propan-2-ylcyclohexan-1-ol", + "smiles": "CC(C)[C@H]1CC[C@H](C)C[C@@H]1O", + "inchi": "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/s2" + }, + "molarweight": 156.151, + "model_record": { + "m": 4.67462, + "sigma": 3.74069, + "epsilon_k": 272.65817, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3100.2174, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "428-59-1", + "name": "1,2-epoxy-perfluoropropylene", + "iupac_name": "2,2,3-trifluoro-3-(trifluoromethyl)oxirane", + "smiles": "FC(F)(F)C1(F)OC1(F)F", + "inchi": "InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1" + }, + "molarweight": 165.985, + "model_record": { + "m": 3.58411, + "sigma": 3.26746, + "epsilon_k": 155.0376 + } + }, + { + "identifier": { + "cas": "62-53-3", + "name": "aniline", + "iupac_name": "aniline", + "smiles": "Nc1ccccc1", + "inchi": "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" + }, + "molarweight": 93.058, + "model_record": { + "m": 3.03895, + "sigma": 3.51123, + "epsilon_k": 327.09609, + "kappa_ab": 0.02373, + "epsilon_k_ab": 1288.02766, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "75-34-3", + "name": "1,1-dichloroethane [r150a]", + "iupac_name": "1,1-dichloroethane", + "smiles": "CC(Cl)Cl", + "inchi": "InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3" + }, + "molarweight": 97.969, + "model_record": { + "m": 2.59888, + "sigma": 3.45838, + "epsilon_k": 254.84244, + "mu": 2.06 + } + }, + { + "identifier": { + "cas": "151-67-7", + "name": "2-bromo-2-chloro-1,1,1-trifluoroethane", + "iupac_name": "2-bromo-2-chloro-1,1,1-trifluoroethane", + "smiles": "FC(F)(F)C(Cl)Br", + "inchi": "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H" + }, + "molarweight": 195.89, + "model_record": { + "m": 3.07638, + "sigma": 3.48889, + "epsilon_k": 227.52797 + } + }, + { + "identifier": { + "cas": "3404-61-3", + "name": "3-methyl-1-hexene", + "iupac_name": "3-methylhex-1-ene", + "smiles": "C=CC(C)CCC", + "inchi": "InChI=1S/C7H14/c1-4-6-7(3)5-2/h5,7H,2,4,6H2,1,3H3" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.84142, + "sigma": 4.01501, + "epsilon_k": 256.744 + } + }, + { + "identifier": { + "cas": "142-68-7", + "name": "tetrahydropyran", + "iupac_name": "oxane", + "smiles": "C1CCOCC1", + "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" + }, + "molarweight": 86.073, + "model_record": { + "m": 2.5957, + "sigma": 3.6803, + "epsilon_k": 281.77454, + "mu": 1.55 + } + }, + { + "identifier": { + "cas": "76-03-9", + "name": "trichloroacetic acid", + "iupac_name": "2,2,2-trichloroacetic acid", + "smiles": "O=C(O)C(Cl)(Cl)Cl", + "inchi": "InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)" + }, + "molarweight": 161.904, + "model_record": { + "m": 4.85809, + "sigma": 3.04254, + "epsilon_k": 260.56444, + "kappa_ab": 0.03241, + "epsilon_k_ab": 1591.58225, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1445-79-0", + "name": "trimethylgallium", + "iupac_name": "trimethylgallane", + "smiles": "[CH3].[CH3].[CH3].[Ga]", + "inchi": "InChI=1S/3CH3.Ga/h3*1H3;" + }, + "molarweight": 113.996, + "model_record": { + "m": 3.90204, + "sigma": 3.17662, + "epsilon_k": 204.59089 + } + }, + { + "identifier": { + "cas": "590-73-8", + "name": "2,2-dimethylhexane", + "iupac_name": "2,2-dimethylhexane", + "smiles": "CCCCC(C)(C)C", + "inchi": "InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.38678, + "sigma": 3.98505, + "epsilon_k": 245.3169 + } + }, + { + "identifier": { + "cas": "14686-13-6", + "name": "trans-2-heptene", + "iupac_name": "(e)-hept-2-ene", + "smiles": "C/C=C/CCCC", + "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+" + }, + "molarweight": 98.11, + "model_record": { + "m": 3.28487, + "sigma": 3.81424, + "epsilon_k": 247.06565 + } + }, + { + "identifier": { + "cas": "688-71-1", + "name": "boric acid tripropyl ester", + "iupac_name": "tripropyl borate", + "smiles": "CCCOB(OCCC)OCCC", + "inchi": "InChI=1S/C9H21BO3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h4-9H2,1-3H3" + }, + "molarweight": 188.158, + "model_record": { + "m": 6.19312, + "sigma": 3.59695, + "epsilon_k": 214.17539 + } + }, + { + "identifier": { + "cas": "617-84-5", + "name": "n,n-diethylformamide", + "iupac_name": "n,n-diethylformamide", + "smiles": "CCN(C=O)CC", + "inchi": "InChI=1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3" + }, + "molarweight": 101.084, + "model_record": { + "m": 3.50894, + "sigma": 3.542, + "epsilon_k": 299.54989 + } + }, + { + "identifier": { + "cas": "6117-99-3", + "name": "2,4-dimethyldodecane", + "iupac_name": "2,4-dimethyldodecane", + "smiles": "CCCCCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C14H30/c1-5-6-7-8-9-10-11-14(4)12-13(2)3/h13-14H,5-12H2,1-4H3" + }, + "molarweight": 198.235, + "model_record": { + "m": 5.68591, + "sigma": 3.9726, + "epsilon_k": 249.75954 + } + }, + { + "identifier": { + "cas": "106-46-7", + "name": "p-dichlorobenzene", + "iupac_name": "1,4-dichlorobenzene", + "smiles": "Clc1ccc(Cl)cc1", + "inchi": "InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H" + }, + "molarweight": 145.969, + "model_record": { + "m": 2.97762, + "sigma": 3.77419, + "epsilon_k": 324.26409 + } + }, + { + "identifier": { + "cas": "75-65-0", + "name": "tert-butanol", + "iupac_name": "2-methylpropan-2-ol", + "smiles": "CC(C)(C)O", + "inchi": "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" + }, + "molarweight": 74.073, + "model_record": { + "m": 4.12251, + "sigma": 3.09942, + "epsilon_k": 203.64766, + "kappa_ab": 0.00548, + "epsilon_k_ab": 2150.4402, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "144-49-0", + "name": "fluoroacetic acid", + "iupac_name": "2-fluoroacetic acid", + "smiles": "O=C(O)CF", + "inchi": "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)" + }, + "molarweight": 78.012, + "model_record": { + "m": 1.0, + "sigma": 4.14954, + "epsilon_k": 172.60704, + "kappa_ab": 0.01093, + "epsilon_k_ab": 4854.6917, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "586-62-9", + "name": "terpinolene", + "iupac_name": "1-methyl-4-propan-2-ylidenecyclohexene", + "smiles": "CC1=CCC(=C(C)C)CC1", + "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.71735, + "sigma": 3.88495, + "epsilon_k": 288.83742 + } + }, + { + "identifier": { + "cas": "589-34-4", + "name": "3-methylhexane", + "iupac_name": "3-methylhexane", + "smiles": "CCCC(C)CC", + "inchi": "InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3" + }, + "molarweight": 100.125, + "model_record": { + "m": 3.23144, + "sigma": 3.87322, + "epsilon_k": 243.83414 + } + }, + { + "identifier": { + "cas": "112-59-4", + "name": "diethylene glycol n-hexyl ether", + "iupac_name": "2-(2-hexoxyethoxy)ethanol", + "smiles": "CCCCCCOCCOCCO", + "inchi": "InChI=1S/C10H22O3/c1-2-3-4-5-7-12-9-10-13-8-6-11/h11H,2-10H2,1H3" + }, + "molarweight": 190.157, + "model_record": { + "m": 2.91146, + "sigma": 4.5, + "epsilon_k": 189.48601, + "kappa_ab": 0.00288, + "epsilon_k_ab": 5000.0, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "143-13-5", + "name": "acetic acid nonyl ester", + "iupac_name": "nonyl acetate", + "smiles": "CCCCCCCCCOC(C)=O", + "inchi": "InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3" + }, + "molarweight": 186.162, + "model_record": { + "m": 6.75835, + "sigma": 3.49172, + "epsilon_k": 228.39092 + } + }, + { + "identifier": { + "cas": "123-25-1", + "name": "diethyl succinate", + "iupac_name": "diethyl butanedioate", + "smiles": "CCOC(=O)CCC(=O)OCC", + "inchi": "InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3" + }, + "molarweight": 174.089, + "model_record": { + "m": 5.73177, + "sigma": 3.42322, + "epsilon_k": 247.11955, + "mu": 2.27842 + } + }, + { + "identifier": { + "cas": "141-10-6", + "name": "6,10-dimethyl-3,5,9-undecatrien-2-one", + "iupac_name": "(3e,5e)-6,10-dimethylundeca-3,5,9-trien-2-one", + "smiles": "CC(=O)C=CC=C(C)CCC=C(C)C", + "inchi": "InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3" + }, + "molarweight": 192.151, + "model_record": { + "m": 6.95909, + "sigma": 3.49415, + "epsilon_k": 248.1318 + } + }, + { + "identifier": { + "cas": "100-68-5", + "name": "1-phenyl-1-thiaethane", + "iupac_name": "methylsulfanylbenzene", + "smiles": "CSc1ccccc1", + "inchi": "InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" + }, + "molarweight": 124.035, + "model_record": { + "m": 3.27107, + "sigma": 3.69717, + "epsilon_k": 321.82198, + "mu": 1.29 + } + }, + { + "identifier": { + "cas": "513-81-5", + "name": "1,3-butadiene, 2,3-dimethyl-", + "iupac_name": "2,3-dimethylbuta-1,3-diene", + "smiles": "C=C(C)C(=C)C", + "inchi": "InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3" + }, + "molarweight": 82.078, + "model_record": { + "m": 2.66543, + "sigma": 3.79932, + "epsilon_k": 259.73716 + } + }, + { + "identifier": { + "cas": "502-42-1", + "name": "cycloheptanone", + "iupac_name": "cycloheptanone", + "smiles": "O=C1CCCCCC1", + "inchi": "InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2" + }, + "molarweight": 112.089, + "model_record": { + "m": 3.0363, + "sigma": 3.7919, + "epsilon_k": 324.72609 + } + }, + { + "identifier": { + "cas": "79-09-4", + "name": "propionic acid", + "iupac_name": "propanoic acid", + "smiles": "CCC(=O)O", + "inchi": "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" + }, + "molarweight": 74.037, + "model_record": { + "m": 4.77223, + "sigma": 2.7633, + "epsilon_k": 241.54716, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.00605, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1190-76-7", + "name": "cis-crotonitrile", + "iupac_name": "(z)-but-2-enenitrile", + "smiles": "C/C=C\\C#N", + "inchi": "InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2-" + }, + "molarweight": 67.042, + "model_record": { + "m": 2.65978, + "sigma": 3.47419, + "epsilon_k": 248.61056, + "mu": 4.08 + } + }, + { + "identifier": { + "cas": "112-12-9", + "name": "2-undecanone", + "iupac_name": "undecan-2-one", + "smiles": "CCCCCCCCCC(C)=O", + "inchi": "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3" + }, + "molarweight": 170.167, + "model_record": { + "m": 5.46936, + "sigma": 3.73088, + "epsilon_k": 256.85187 + } + }, + { + "identifier": { + "cas": "625-69-4", + "name": "(+-)-2,4-pentanediol", + "iupac_name": "pentane-2,4-diol", + "smiles": "CC(O)CC(C)O", + "inchi": "InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3" + }, + "molarweight": 104.084, + "model_record": { + "m": 1.8397, + "sigma": 4.5, + "epsilon_k": 358.83694, + "kappa_ab": 0.00357, + "epsilon_k_ab": 2504.70328, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "60-12-8", + "name": "2-phenylethanol", + "iupac_name": "2-phenylethanol", + "smiles": "OCCc1ccccc1", + "inchi": "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2" + }, + "molarweight": 122.073, + "model_record": { + "m": 2.53911, + "sigma": 4.12402, + "epsilon_k": 358.82328, + "kappa_ab": 0.00852, + "epsilon_k_ab": 2561.71885, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "5932-68-3", + "name": "trans-isoeugenol", + "iupac_name": "2-methoxy-4-[(e)-prop-1-enyl]phenol", + "smiles": "C/C=C/c1ccc(O)c(OC)c1", + "inchi": "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+" + }, + "molarweight": 164.084, + "model_record": { + "m": 2.50019, + "sigma": 4.5, + "epsilon_k": 380.25863, + "kappa_ab": 0.00803, + "epsilon_k_ab": 2599.72402, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "646-04-8", + "name": "trans-2-pentene", + "iupac_name": "(e)-pent-2-ene", + "smiles": "C/C=C/CC", + "inchi": "InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+" + }, + "molarweight": 70.078, + "model_record": { + "m": 2.68766, + "sigma": 3.6794, + "epsilon_k": 233.37839 + } + }, + { + "identifier": { + "cas": "688-74-4", + "name": "boric acid,tri-n-butylester", + "iupac_name": "tributyl borate", + "smiles": "CCCCOB(OCCCC)OCCCC", + "inchi": "InChI=1S/C12H27BO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3" + }, + "molarweight": 230.205, + "model_record": { + "m": 6.08643, + "sigma": 3.91923, + "epsilon_k": 240.30495 + } + }, + { + "identifier": { + "cas": "108-20-3", + "name": "diisopropyl ether", + "iupac_name": "2-propan-2-yloxypropane", + "smiles": "CC(C)OC(C)C", + "inchi": "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.54969, + "sigma": 3.6858, + "epsilon_k": 216.5288, + "mu": 1.2 + } + }, + { + "identifier": { + "cas": "1120-21-4", + "name": "n-undecane", + "iupac_name": "undecane", + "smiles": "CCCCCCCCCCC", + "inchi": "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" + }, + "molarweight": 156.188, + "model_record": { + "m": 4.91136, + "sigma": 3.82029, + "epsilon_k": 249.50624 + } + }, + { + "identifier": { + "cas": "616-47-7", + "name": "n-methylimidazole", + "iupac_name": "1-methylimidazole", + "smiles": "Cn1ccnc1", + "inchi": "InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3" + }, + "molarweight": 82.053, + "model_record": { + "m": 2.89794, + "sigma": 3.40116, + "epsilon_k": 363.10222 + } + }, + { + "identifier": { + "cas": "6117-80-2", + "name": "cis-2-butene-1,4-diol", + "iupac_name": "(z)-but-2-ene-1,4-diol", + "smiles": "OC/C=C\\CO", + "inchi": "InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1-" + }, + "molarweight": 88.052, + "model_record": { + "m": 9.22413, + "sigma": 2.04262, + "epsilon_k": 76.2363, + "kappa_ab": 0.4871, + "epsilon_k_ab": 3298.97865, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "102-67-0", + "name": "tripropylaluminum", + "iupac_name": "tripropylalumane", + "smiles": "[Al].[CH2]CC.[CH2]CC.[CH2]CC", + "inchi": "InChI=1S/3C3H7.Al/c3*1-3-2;/h3*1,3H2,2H3;" + }, + "molarweight": 156.146, + "model_record": { + "m": 11.42858, + "sigma": 2.7397, + "epsilon_k": 177.41522 + } + }, + { + "identifier": { + "cas": "107-21-1", + "name": "1,2-ethanediol", + "iupac_name": "ethane-1,2-diol", + "smiles": "OCCO", + "inchi": "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2" + }, + "molarweight": 62.037, + "model_record": { + "m": 1.71084, + "sigma": 3.73481, + "epsilon_k": 354.18312, + "kappa_ab": 0.01627, + "epsilon_k_ab": 2120.07538, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "112-36-7", + "name": "diethylene glycol diethyl ether", + "iupac_name": "1-ethoxy-2-(2-ethoxyethoxy)ethane", + "smiles": "CCOCCOCCOCC", + "inchi": "InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3" + }, + "molarweight": 162.126, + "model_record": { + "m": 5.08219, + "sigma": 3.62404, + "epsilon_k": 244.66882 + } + }, + { + "identifier": { + "cas": "98-09-9", + "name": "benzenesulfonyl chloride", + "iupac_name": "benzenesulfonyl chloride", + "smiles": "O=S(=O)(Cl)c1ccccc1", + "inchi": "InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 175.97, + "model_record": { + "m": 4.12554, + "sigma": 3.54246, + "epsilon_k": 303.50079, + "mu": 4.53 + } + }, + { + "identifier": { + "cas": "75-21-8", + "name": "ethylene oxide", + "iupac_name": "oxirane", + "smiles": "C1CO1", + "inchi": "InChI=1S/C2H4O/c1-2-3-1/h1-2H2" + }, + "molarweight": 44.026, + "model_record": { + "m": 2.1985, + "sigma": 3.06558, + "epsilon_k": 241.37299, + "mu": 1.89 + } + }, + { + "identifier": { + "cas": "110-05-4", + "name": "di-tert.butyl peroxide", + "iupac_name": "2-tert-butylperoxy-2-methylpropane", + "smiles": "CC(C)(C)OOC(C)(C)C", + "inchi": "InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3" + }, + "molarweight": 146.131, + "model_record": { + "m": 2.7284, + "sigma": 4.5, + "epsilon_k": 277.64522, + "mu": 0.92 + } + }, + { + "identifier": { + "cas": "3021-89-4", + "name": "2-pentyl-2-nonenal", + "iupac_name": "2-pentylnon-2-enal", + "smiles": "CCCCCCC=C(C=O)CCCCC", + "inchi": "InChI=1S/C14H26O/c1-3-5-7-8-10-12-14(13-15)11-9-6-4-2/h12-13H,3-11H2,1-2H3" + }, + "molarweight": 210.198, + "model_record": { + "m": 6.10799, + "sigma": 3.84204, + "epsilon_k": 264.85777 + } + }, + { + "identifier": { + "cas": "2052-15-5", + "name": "levulinic acid n-butyl ester", + "iupac_name": "butyl 4-oxopentanoate", + "smiles": "CCCCOC(=O)CCC(C)=O", + "inchi": "InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3" + }, + "molarweight": 172.11, + "model_record": { + "m": 6.2412, + "sigma": 3.38379, + "epsilon_k": 244.56369 + } + }, + { + "identifier": { + "cas": "60-35-5", + "name": "acetamide", + "iupac_name": "acetamide", + "smiles": "CC(=N)O", + "inchi": "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)" + }, + "molarweight": 59.037, + "model_record": { + "m": 2.82648, + "sigma": 3.12045, + "epsilon_k": 377.67175, + "kappa_ab": 0.01458, + "epsilon_k_ab": 1624.88542, + "na": 2.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1077-16-3", + "name": "hexylbenzene", + "iupac_name": "hexylbenzene", + "smiles": "CCCCCCc1ccccc1", + "inchi": "InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3" + }, + "molarweight": 162.141, + "model_record": { + "m": 4.43662, + "sigma": 3.90101, + "epsilon_k": 282.00561 + } + }, + { + "identifier": { + "cas": "260-94-6", + "name": "acridine", + "iupac_name": "acridine", + "smiles": "c1ccc2nc3ccccc3cc2c1", + "inchi": "InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H" + }, + "molarweight": 179.073, + "model_record": { + "m": 3.71205, + "sigma": 3.96411, + "epsilon_k": 395.67771, + "mu": 2.09 + } + }, + { + "identifier": { + "cas": "1679-06-7", + "name": "2-hexyl mercaptan", + "iupac_name": "hexane-2-thiol", + "smiles": "CCCCC(C)S", + "inchi": "InChI=1S/C6H14S/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3" + }, + "molarweight": 118.082, + "model_record": { + "m": 2.81312, + "sigma": 4.12304, + "epsilon_k": 293.20744, + "kappa_ab": 0.01942, + "epsilon_k_ab": 1147.58996, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7789-60-8", + "name": "phosphorus tribromide", + "iupac_name": "tribromophosphane", + "smiles": "BrP(Br)Br", + "inchi": "InChI=1S/Br3P/c1-4(2)3" + }, + "molarweight": 267.729, + "model_record": { + "m": 1.60557, + "sigma": 4.38212, + "epsilon_k": 475.67749 + } + }, + { + "identifier": { + "cas": "107-46-0", + "name": "hexamethyl disiloxane", + "iupac_name": "trimethyl(trimethylsilyloxy)silane", + "smiles": "C[Si](C)(C)O[Si](C)(C)C", + "inchi": "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" + }, + "molarweight": 162.09, + "model_record": { + "m": 4.18557, + "sigma": 4.01414, + "epsilon_k": 210.72432 + } + }, + { + "identifier": { + "cas": "75-75-2", + "name": "methanesulfonic acid", + "iupac_name": "methanesulfonic acid", + "smiles": "CS(=O)(=O)O", + "inchi": "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)" + }, + "molarweight": 95.988, + "model_record": { + "m": 1.93225, + "sigma": 3.76364, + "epsilon_k": 550.0, + "kappa_ab": 0.00359, + "epsilon_k_ab": 2465.9137, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "75-11-6", + "name": "diiodomethane", + "iupac_name": "diiodomethane", + "smiles": "ICI", + "inchi": "InChI=1S/CH2I2/c2-1-3/h1H2" + }, + "molarweight": 267.825, + "model_record": { + "m": 2.45007, + "sigma": 3.6152, + "epsilon_k": 381.05637, + "mu": 1.22 + } + }, + { + "identifier": { + "cas": "560-21-4", + "name": "2,3,3-trimethylpentane", + "iupac_name": "2,3,3-trimethylpentane", + "smiles": "CCC(C)(C)C(C)C", + "inchi": "InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.01529, + "sigma": 4.10282, + "epsilon_k": 267.9794 + } + }, + { + "identifier": { + "cas": "1569-01-3", + "name": "1-propoxy-2-propanol", + "iupac_name": "1-propoxypropan-2-ol", + "smiles": "CCCOCC(C)O", + "inchi": "InChI=1S/C6H14O2/c1-3-4-8-5-6(2)7/h6-7H,3-5H2,1-2H3" + }, + "molarweight": 118.099, + "model_record": { + "m": 3.91607, + "sigma": 3.61252, + "epsilon_k": 252.7632, + "kappa_ab": 0.01399, + "epsilon_k_ab": 1321.38124, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "17312-57-1", + "name": "3-methyldodecane", + "iupac_name": "3-methyldodecane", + "smiles": "CCCCCCCCCC(C)CC", + "inchi": "InChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3" + }, + "molarweight": 184.219, + "model_record": { + "m": 5.09082, + "sigma": 4.03664, + "epsilon_k": 261.16021 + } + }, + { + "identifier": { + "cas": "764-35-2", + "name": "2-hexyne", + "iupac_name": "hex-2-yne", + "smiles": "CC#CCCC", + "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3" + }, + "molarweight": 82.078, + "model_record": { + "m": 3.39085, + "sigma": 3.49637, + "epsilon_k": 238.34781 + } + }, + { + "identifier": { + "cas": "123-11-5", + "name": "p-anisaldehyde", + "iupac_name": "4-methoxybenzaldehyde", + "smiles": "COc1ccc(C=O)cc1", + "inchi": "InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3" + }, + "molarweight": 136.052, + "model_record": { + "m": 4.06533, + "sigma": 3.49039, + "epsilon_k": 321.95773 + } + }, + { + "identifier": { + "cas": "624-64-6", + "name": "trans-2-butene", + "iupac_name": "(e)-but-2-ene", + "smiles": "C/C=C/C", + "inchi": "InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+" + }, + "molarweight": 56.063, + "model_record": { + "m": 2.32053, + "sigma": 3.62326, + "epsilon_k": 226.55317 + } + }, + { + "identifier": { + "cas": "142-28-9", + "name": "1,3-dichloropropane", + "iupac_name": "1,3-dichloropropane", + "smiles": "ClCCCCl", + "inchi": "InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2" + }, + "molarweight": 111.985, + "model_record": { + "m": 2.73596, + "sigma": 3.61252, + "epsilon_k": 298.81339, + "mu": 2.08 + } + }, + { + "identifier": { + "cas": "462-95-3", + "name": "diethoxymethane", + "iupac_name": "ethoxymethoxyethane", + "smiles": "CCOCOCC", + "inchi": "InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3" + }, + "molarweight": 104.084, + "model_record": { + "m": 3.38498, + "sigma": 3.63042, + "epsilon_k": 238.28813, + "mu": 1.22016 + } + }, + { + "identifier": { + "cas": "57-10-3", + "name": "palmitic acid", + "iupac_name": "hexadecanoic acid", + "smiles": "CCCCCCCCCCCCCCCC(=O)O", + "inchi": "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" + }, + "molarweight": 256.24, + "model_record": { + "m": 5.64924, + "sigma": 4.24137, + "epsilon_k": 295.39763, + "kappa_ab": 0.00241, + "epsilon_k_ab": 3983.98057, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7564-63-8", + "name": "ortho-ethyl-styrene", + "iupac_name": "1-ethenyl-2-ethylbenzene", + "smiles": "C=Cc1ccccc1CC", + "inchi": "InChI=1S/C10H12/c1-3-9-7-5-6-8-10(9)4-2/h3,5-8H,1,4H2,2H3" + }, + "molarweight": 132.094, + "model_record": { + "m": 2.99003, + "sigma": 4.09472, + "epsilon_k": 329.13116 + } + }, + { + "identifier": { + "cas": "112-40-3", + "name": "dodecane", + "iupac_name": "dodecane", + "smiles": "CCCCCCCCCCCC", + "inchi": "InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3" + }, + "molarweight": 170.203, + "model_record": { + "m": 5.49496, + "sigma": 3.83291, + "epsilon_k": 244.83939 + } + }, + { + "identifier": { + "cas": "10049-04-4", + "name": "chlorine dioxide", + "smiles": "[O][Cl+][O-]", + "inchi": "InChI=1S/ClO2/c2-1-3" + }, + "molarweight": 66.959, + "model_record": { + "m": 3.03738, + "sigma": 2.56467, + "epsilon_k": 205.01074, + "mu": 1.78 + } + }, + { + "identifier": { + "cas": "121-73-3", + "name": "3-chloronitrobenzene", + "iupac_name": "1-chloro-3-nitrobenzene", + "smiles": "O=[N+]([O-])c1cccc(Cl)c1", + "inchi": "InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H" + }, + "molarweight": 156.993, + "model_record": { + "m": 3.34881, + "sigma": 3.67014, + "epsilon_k": 337.47744, + "mu": 3.73 + } + }, + { + "identifier": { + "cas": "4259-00-1", + "name": "1,1,2-trimethylcyclopentane", + "iupac_name": "1,1,2-trimethylcyclopentane", + "smiles": "CC1CCCC1(C)C", + "inchi": "InChI=1S/C8H16/c1-7-5-4-6-8(7,2)3/h7H,4-6H2,1-3H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 2.87026, + "sigma": 4.07073, + "epsilon_k": 276.98549 + } + }, + { + "identifier": { + "cas": "770-69-4", + "name": "1-ethyltricyclo(3.3.1.1(3,7))decane", + "iupac_name": "1-ethyladamantane", + "smiles": "CCC12CC3CC(CC(C3)C1)C2", + "inchi": "InChI=1S/C12H20/c1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3" + }, + "molarweight": 164.157, + "model_record": { + "m": 3.53707, + "sigma": 4.11573, + "epsilon_k": 314.71987 + } + }, + { + "identifier": { + "cas": "75-98-9", + "name": "pivalic acid", + "iupac_name": "2,2-dimethylpropanoic acid", + "smiles": "CC(C)(C)C(=O)O", + "inchi": "InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)" + }, + "molarweight": 102.068, + "model_record": { + "m": 5.93129, + "sigma": 2.92747, + "epsilon_k": 222.2911, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3165.41239, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "123-96-6", + "name": "2-octanol", + "iupac_name": "octan-2-ol", + "smiles": "CCCCCCC(C)O", + "inchi": "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 3.52503, + "sigma": 4.002, + "epsilon_k": 277.11137, + "kappa_ab": 0.00198, + "epsilon_k_ab": 2823.06834, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "74-93-1", + "name": "methanethiol", + "iupac_name": "methanethiol", + "smiles": "CS", + "inchi": "InChI=1S/CH4S/c1-2/h2H,1H3" + }, + "molarweight": 48.003, + "model_record": { + "m": 1.84943, + "sigma": 3.35444, + "epsilon_k": 275.59785, + "kappa_ab": 0.00079, + "epsilon_k_ab": 1216.66528, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "13352-75-5", + "name": "tetramethylene glycoldimethyl ether", + "iupac_name": "methoxy(methoxymethoxymethoxymethoxy)methane", + "smiles": "COCOCOCOCOC", + "inchi": "InChI=1S/C6H14O5/c1-7-3-9-5-11-6-10-4-8-2/h3-6H2,1-2H3" + }, + "molarweight": 166.084, + "model_record": { + "m": 5.66809, + "sigma": 3.32935, + "epsilon_k": 239.25585 + } + }, + { + "identifier": { + "cas": "101791-53-1", + "name": "2,4,6-trimethyltetradecane", + "smiles": "CCCCCCCCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C17H36/c1-6-7-8-9-10-11-12-16(4)14-17(5)13-15(2)3/h15-17H,6-14H2,1-5H3" + }, + "molarweight": 240.282, + "model_record": { + "m": 9.2682, + "sigma": 3.54405, + "epsilon_k": 211.93319 + } + }, + { + "identifier": { + "cas": "7446-11-9", + "name": "sulfur trioxide", + "iupac_name": "sulfur trioxide", + "smiles": "O=S(=O)=O", + "inchi": "InChI=1S/O3S/c1-4(2)3" + }, + "molarweight": 79.957, + "model_record": { + "m": 5.5115, + "sigma": 2.11391, + "epsilon_k": 178.96561 + } + }, + { + "identifier": { + "cas": "2189-60-8", + "name": "octylbenzene", + "iupac_name": "octylbenzene", + "smiles": "CCCCCCCCc1ccccc1", + "inchi": "InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3" + }, + "molarweight": 190.172, + "model_record": { + "m": 5.04295, + "sigma": 3.96072, + "epsilon_k": 283.01384 + } + }, + { + "identifier": { + "cas": "646-30-0", + "name": "nonadecanoic acid", + "iupac_name": "nonadecanoic acid", + "smiles": "CCCCCCCCCCCCCCCCCCC(=O)O", + "inchi": "InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)" + }, + "molarweight": 298.287, + "model_record": { + "m": 8.37817, + "sigma": 3.89032, + "epsilon_k": 266.3301, + "kappa_ab": 0.00749, + "epsilon_k_ab": 3264.01125, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "103-83-3", + "name": "benzyl dimethylamine", + "iupac_name": "n,n-dimethyl-1-phenylmethanamine", + "smiles": "CN(C)Cc1ccccc1", + "inchi": "InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3" + }, + "molarweight": 135.105, + "model_record": { + "m": 3.57012, + "sigma": 3.87556, + "epsilon_k": 289.92742 + } + }, + { + "identifier": { + "cas": "141-43-5", + "name": "monoethanolamine", + "iupac_name": "2-aminoethanol", + "smiles": "NCCO", + "inchi": "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" + }, + "molarweight": 61.053, + "model_record": { + "m": 1.07233, + "sigma": 4.5, + "epsilon_k": 435.74158, + "kappa_ab": 0.00536, + "epsilon_k_ab": 2132.32983, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "108-32-7", + "name": "propylene carbonate", + "iupac_name": "4-methyl-1,3-dioxolan-2-one", + "smiles": "CC1COC(=O)O1", + "inchi": "InChI=1S/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3" + }, + "molarweight": 102.032, + "model_record": { + "m": 3.22641, + "sigma": 3.39386, + "epsilon_k": 317.49694, + "mu": 4.98 + } + }, + { + "identifier": { + "cas": "557-98-2", + "name": "2-chloropropylene", + "iupac_name": "2-chloroprop-1-ene", + "smiles": "C=C(C)Cl", + "inchi": "InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3" + }, + "molarweight": 76.008, + "model_record": { + "m": 1.9126, + "sigma": 3.82014, + "epsilon_k": 273.17104, + "mu": 1.66 + } + }, + { + "identifier": { + "cas": "507-19-7", + "name": "tert-butyl bromide", + "iupac_name": "2-bromo-2-methylpropane", + "smiles": "CC(C)(C)Br", + "inchi": "InChI=1S/C4H9Br/c1-4(2,3)5/h1-3H3" + }, + "molarweight": 135.989, + "model_record": { + "m": 2.55378, + "sigma": 3.84461, + "epsilon_k": 269.49387 + } + }, + { + "identifier": { + "cas": "2396-61-4", + "name": "1,3-dipropylene glycol", + "iupac_name": "3-(3-hydroxypropoxy)propan-1-ol", + "smiles": "OCCCOCCCO", + "inchi": "InChI=1S/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2" + }, + "molarweight": 134.094, + "model_record": { + "m": 2.48459, + "sigma": 4.31319, + "epsilon_k": 266.22375, + "kappa_ab": 0.03104, + "epsilon_k_ab": 2026.75029, + "na": 2.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "117-81-7", + "name": "bis(2-ethylhexyl) phthalate", + "iupac_name": "bis(2-ethylhexyl) benzene-1,2-dicarboxylate", + "smiles": "CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC", + "inchi": "InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3" + }, + "molarweight": 390.277, + "model_record": { + "m": 11.40213, + "sigma": 3.6536, + "epsilon_k": 240.8758, + "mu": 2.84 + } + }, + { + "identifier": { + "cas": "25117-26-4", + "name": "4-methylhexadecane", + "iupac_name": "4-methylhexadecane", + "smiles": "CCCCCCCCCCCCC(C)CCC", + "inchi": "InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3" + }, + "molarweight": 240.282, + "model_record": { + "m": 5.41139, + "sigma": 4.31962, + "epsilon_k": 282.2964 + } + }, + { + "identifier": { + "cas": "124-09-4", + "name": "1,6-hexanediamine", + "iupac_name": "hexane-1,6-diamine", + "smiles": "NCCCCCCN", + "inchi": "InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2" + }, + "molarweight": 116.131, + "model_record": { + "m": 5.09154, + "sigma": 3.32619, + "epsilon_k": 253.18039, + "kappa_ab": 0.00942, + "epsilon_k_ab": 1099.27912, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "141-03-7", + "name": "dibutyl succinate", + "iupac_name": "dibutyl butanedioate", + "smiles": "CCCCOC(=O)CCC(=O)OCCCC", + "inchi": "InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3" + }, + "molarweight": 230.152, + "model_record": { + "m": 6.74906, + "sigma": 3.64757, + "epsilon_k": 252.99525 + } + }, + { + "identifier": { + "cas": "1002-69-3", + "name": "1-chlorodecane", + "iupac_name": "1-chlorodecane", + "smiles": "CCCCCCCCCCCl", + "inchi": "InChI=1S/C10H21Cl/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3" + }, + "molarweight": 176.133, + "model_record": { + "m": 5.07958, + "sigma": 3.80325, + "epsilon_k": 261.66558 + } + }, + { + "identifier": { + "cas": "868-85-9", + "name": "phosphonic acid, dimethyl ester", + "iupac_name": "dimethoxy(oxo)phosphanium", + "smiles": "CO[PH](=O)OC", + "inchi": "InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3" + }, + "molarweight": 110.013, + "model_record": { + "m": 3.42999, + "sigma": 3.35188, + "epsilon_k": 303.80162 + } + }, + { + "identifier": { + "cas": "5392-40-5", + "name": "citral ", + "iupac_name": "(2e)-3,7-dimethylocta-2,6-dienal", + "smiles": "CC(C)=CCCC(C)=CC=O", + "inchi": "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3" + }, + "molarweight": 152.12, + "model_record": { + "m": 5.65245, + "sigma": 3.47273, + "epsilon_k": 254.08179 + } + }, + { + "identifier": { + "cas": "2243-27-8", + "name": "nonanenitrile", + "iupac_name": "nonanenitrile", + "smiles": "CCCCCCCCC#N", + "inchi": "InChI=1S/C9H17N/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3" + }, + "molarweight": 139.136, + "model_record": { + "m": 4.4383, + "sigma": 3.77202, + "epsilon_k": 284.63963 + } + }, + { + "identifier": { + "cas": "75-15-0", + "name": "carbon disulfide", + "smiles": "S=C=S", + "inchi": "InChI=1S/CS2/c2-1-3" + }, + "molarweight": 75.944, + "model_record": { + "m": 1.54291, + "sigma": 3.75115, + "epsilon_k": 354.44842 + } + }, + { + "identifier": { + "cas": "106-94-5", + "name": "propyl bromide", + "iupac_name": "1-bromopropane", + "smiles": "CCCBr", + "inchi": "InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3" + }, + "molarweight": 121.973, + "model_record": { + "m": 2.49276, + "sigma": 3.62552, + "epsilon_k": 272.20973, + "mu": 2.01 + } + }, + { + "identifier": { + "cas": "814-78-8", + "name": "methyl isopropenyl ketone", + "iupac_name": "3-methylbut-3-en-2-one", + "smiles": "C=C(C)C(C)=O", + "inchi": "InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3" + }, + "molarweight": 84.058, + "model_record": { + "m": 2.83846, + "sigma": 3.59377, + "epsilon_k": 267.23508, + "mu": 2.74 + } + }, + { + "identifier": { + "cas": "150-46-9", + "name": "triethyl borate", + "iupac_name": "triethyl borate", + "smiles": "CCOB(OCC)OCC", + "inchi": "InChI=1S/C6H15BO3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3" + }, + "molarweight": 146.111, + "model_record": { + "m": 4.44593, + "sigma": 3.67289, + "epsilon_k": 221.84511 + } + }, + { + "identifier": { + "cas": "78-94-4", + "name": "methyl vinyl ketone", + "iupac_name": "but-3-en-2-one", + "smiles": "C=CC(C)=O", + "inchi": "InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3" + }, + "molarweight": 70.042, + "model_record": { + "m": 2.52756, + "sigma": 3.52403, + "epsilon_k": 260.98831, + "mu": 3.16 + } + }, + { + "identifier": { + "cas": "79-29-8", + "name": "2,3-dimethylbutane", + "iupac_name": "2,3-dimethylbutane", + "smiles": "CC(C)C(C)C", + "inchi": "InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3" + }, + "molarweight": 86.11, + "model_record": { + "m": 2.69778, + "sigma": 3.94028, + "epsilon_k": 245.5423 + } + }, + { + "identifier": { + "cas": "878-13-7", + "name": "cycloundecanone", + "iupac_name": "cycloundecanone", + "smiles": "O=C1CCCCCCCCCC1", + "inchi": "InChI=1S/C11H20O/c12-11-9-7-5-3-1-2-4-6-8-10-11/h1-10H2" + }, + "molarweight": 168.151, + "model_record": { + "m": 7.98757, + "sigma": 3.09718, + "epsilon_k": 228.16485 + } + }, + { + "identifier": { + "cas": "29171-20-8", + "name": "3,7-dimethyl-6-octen-1-yn-3-ol", + "iupac_name": "3,7-dimethyloct-6-en-1-yn-3-ol", + "smiles": "C#CC(C)(O)CCC=C(C)C", + "inchi": "InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3" + }, + "molarweight": 152.12, + "model_record": { + "m": 3.95392, + "sigma": 3.96206, + "epsilon_k": 280.93651, + "kappa_ab": 0.00134, + "epsilon_k_ab": 2384.37607, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "109-70-6", + "name": "1-bromo-3-chloropropane", + "iupac_name": "1-bromo-3-chloropropane", + "smiles": "ClCCCBr", + "inchi": "InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2" + }, + "molarweight": 155.934, + "model_record": { + "m": 3.09228, + "sigma": 3.51255, + "epsilon_k": 296.50315 + } + }, + { + "identifier": { + "cas": "430-66-0", + "name": "1,1,2-trifluoroethane [r143]", + "iupac_name": "1,1,2-trifluoroethane", + "smiles": "FCC(F)F", + "inchi": "InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2" + }, + "molarweight": 84.019, + "model_record": { + "m": 3.27978, + "sigma": 2.9028, + "epsilon_k": 191.06376, + "mu": 1.58 + } + }, + { + "identifier": { + "cas": "3922-36-9", + "name": "1,1,1,7-tetrachloroheptane", + "iupac_name": "1,1,1,7-tetrachloroheptane", + "smiles": "ClCCCCCCC(Cl)(Cl)Cl", + "inchi": "InChI=1S/C7H12Cl4/c8-6-4-2-1-3-5-7(9,10)11/h1-6H2" + }, + "molarweight": 235.969, + "model_record": { + "m": 7.81621, + "sigma": 3.18089, + "epsilon_k": 227.01493 + } + }, + { + "identifier": { + "cas": "108-39-4", + "name": "3-methylphenol", + "iupac_name": "3-methylphenol", + "smiles": "Cc1cccc(O)c1", + "inchi": "InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3" + }, + "molarweight": 108.058, + "model_record": { + "m": 4.22842, + "sigma": 3.27308, + "epsilon_k": 288.00987, + "kappa_ab": 0.00017, + "epsilon_k_ab": 2918.11841, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "13536-94-2", + "name": "deuterium sulfide", + "iupac_name": "(2h2)sulfane", + "smiles": "[2H]S[2H]", + "inchi": "InChI=1S/H2S/h1H2/i/hD2" + }, + "molarweight": 33.988, + "model_record": { + "m": 1.68256, + "sigma": 2.96818, + "epsilon_k": 229.22053 + } + }, + { + "identifier": { + "cas": "593-45-3", + "name": "octadecane", + "iupac_name": "octadecane", + "smiles": "CCCCCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3" + }, + "molarweight": 254.297, + "model_record": { + "m": 7.77756, + "sigma": 3.88349, + "epsilon_k": 248.90088 + } + }, + { + "identifier": { + "cas": "96-47-9", + "name": "2-methyltetrahydrofuran", + "iupac_name": "2-methyloxolane", + "smiles": "CC1CCCO1", + "inchi": "InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3" + }, + "molarweight": 86.073, + "model_record": { + "m": 2.78946, + "sigma": 3.61711, + "epsilon_k": 264.54431 + } + }, + { + "identifier": { + "cas": "97-53-0", + "name": "eugenol", + "iupac_name": "2-methoxy-4-prop-2-enylphenol", + "smiles": "C=CCc1ccc(O)c(OC)c1", + "inchi": "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3" + }, + "molarweight": 164.084, + "model_record": { + "m": 2.58307, + "sigma": 4.47169, + "epsilon_k": 354.47428, + "kappa_ab": 0.01615, + "epsilon_k_ab": 2327.01906, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "135-02-4", + "name": "2-methoxybenzaldehyde ", + "iupac_name": "2-methoxybenzaldehyde", + "smiles": "COc1ccccc1C=O", + "inchi": "InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3" + }, + "molarweight": 136.052, + "model_record": { + "m": 4.28145, + "sigma": 3.41771, + "epsilon_k": 309.50905 + } + }, + { + "identifier": { + "cas": "111-47-7", + "name": "dipropylsulfide", + "iupac_name": "1-propylsulfanylpropane", + "smiles": "CCCSCCC", + "inchi": "InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3" + }, + "molarweight": 118.082, + "model_record": { + "m": 4.10318, + "sigma": 3.57885, + "epsilon_k": 247.17224, + "mu": 1.6 + } + }, + { + "identifier": { + "cas": "107-11-9", + "name": "3-amino-1-propene", + "iupac_name": "prop-2-en-1-amine", + "smiles": "C=CCN", + "inchi": "InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2" + }, + "molarweight": 57.058, + "model_record": { + "m": 1.16308, + "sigma": 4.5, + "epsilon_k": 409.51867, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2274.27781, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "2768-02-7", + "name": "vinyltrimethoxysilane", + "iupac_name": "ethenyl(trimethoxy)silane", + "smiles": "C=C[Si](OC)(OC)OC", + "inchi": "InChI=1S/C5H12O3Si/c1-5-9(6-2,7-3)8-4/h5H,1H2,2-4H3" + }, + "molarweight": 148.056, + "model_record": { + "m": 4.65962, + "sigma": 3.48889, + "epsilon_k": 220.17956 + } + }, + { + "identifier": { + "cas": "811-97-2", + "name": "1,1,1,2-tetrafluoroethane [r134a]", + "iupac_name": "1,1,1,2-tetrafluoroethane", + "smiles": "FCC(F)(F)F", + "inchi": "InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2" + }, + "molarweight": 102.009, + "model_record": { + "m": 3.12135, + "sigma": 3.05561, + "epsilon_k": 165.92164, + "mu": 2.06 + } + }, + { + "identifier": { + "cas": "78-40-0", + "name": "triethyl phosphate", + "iupac_name": "triethyl phosphate", + "smiles": "CCOP(=O)(OCC)OCC", + "inchi": "InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3" + }, + "molarweight": 182.071, + "model_record": { + "m": 5.70786, + "sigma": 3.43785, + "epsilon_k": 243.78147, + "mu": 3.09 + } + }, + { + "identifier": { + "cas": "78-90-0", + "name": "1,2-propanediamine", + "iupac_name": "propane-1,2-diamine", + "smiles": "CC(N)CN", + "inchi": "InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3" + }, + "molarweight": 74.084, + "model_record": { + "m": 3.91558, + "sigma": 3.11145, + "epsilon_k": 231.96745, + "kappa_ab": 0.27378, + "epsilon_k_ab": 406.14917, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "101-81-5", + "name": "diphenylmethane", + "iupac_name": "benzylbenzene", + "smiles": "c1ccc(Cc2ccccc2)cc1", + "inchi": "InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2" + }, + "molarweight": 168.094, + "model_record": { + "m": 4.27215, + "sigma": 3.82054, + "epsilon_k": 314.71829 + } + }, + { + "identifier": { + "cas": "589-98-0", + "name": "3-octanol", + "iupac_name": "octan-3-ol", + "smiles": "CCCCCC(O)CC", + "inchi": "InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 4.63658, + "sigma": 3.62516, + "epsilon_k": 244.16818, + "kappa_ab": 0.00275, + "epsilon_k_ab": 2484.90408, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "99-54-7", + "name": "3,4-dichloronitrobenzene", + "iupac_name": "1,2-dichloro-4-nitrobenzene", + "smiles": "O=[N+]([O-])c1ccc(Cl)c(Cl)c1", + "inchi": "InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H" + }, + "molarweight": 190.954, + "model_record": { + "m": 4.23373, + "sigma": 3.49076, + "epsilon_k": 320.0502, + "mu": 2.17 + } + }, + { + "identifier": { + "cas": "110-86-1", + "name": "pyridine", + "iupac_name": "pyridine", + "smiles": "c1ccncc1", + "inchi": "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" + }, + "molarweight": 79.042, + "model_record": { + "m": 2.64908, + "sigma": 3.46646, + "epsilon_k": 301.81333, + "mu": 2.19 + } + }, + { + "identifier": { + "cas": "1678-93-9", + "name": "n-butylcyclohexane", + "iupac_name": "butylcyclohexane", + "smiles": "CCCCC1CCCCC1", + "inchi": "InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3" + }, + "molarweight": 140.157, + "model_record": { + "m": 3.73574, + "sigma": 4.00758, + "epsilon_k": 279.99563 + } + }, + { + "identifier": { + "cas": "108-94-1", + "name": "cyclohexanone", + "iupac_name": "cyclohexanone", + "smiles": "O=C1CCCCC1", + "inchi": "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" + }, + "molarweight": 98.073, + "model_record": { + "m": 2.83191, + "sigma": 3.71161, + "epsilon_k": 309.90592, + "mu": 3.1 + } + }, + { + "identifier": { + "cas": "5989-54-8", + "name": "l-(-)-limonene", + "iupac_name": "(4s)-1-methyl-4-prop-1-en-2-ylcyclohexene", + "smiles": "C=C(C)[C@@H]1CC=C(C)CC1", + "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.67898, + "sigma": 3.91874, + "epsilon_k": 282.85975 + } + }, + { + "identifier": { + "cas": "629-27-6", + "name": "1-iodooctane", + "iupac_name": "1-iodooctane", + "smiles": "CCCCCCCCI", + "inchi": "InChI=1S/C8H17I/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3" + }, + "molarweight": 240.037, + "model_record": { + "m": 3.01899, + "sigma": 4.40414, + "epsilon_k": 345.15229 + } + }, + { + "identifier": { + "cas": "629-14-1", + "name": "1,2-diethoxyethane", + "iupac_name": "1,2-diethoxyethane", + "smiles": "CCOCCOCC", + "inchi": "InChI=1S/C6H14O2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3" + }, + "molarweight": 118.099, + "model_record": { + "m": 4.67255, + "sigma": 3.38567, + "epsilon_k": 219.21063, + "mu": 1.07026 + } + }, + { + "identifier": { + "cas": "593-49-7", + "name": "heptacosane", + "iupac_name": "heptacosane", + "smiles": "CCCCCCCCCCCCCCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3" + }, + "molarweight": 380.438, + "model_record": { + "m": 11.1418, + "sigma": 3.91534, + "epsilon_k": 250.82568 + } + }, + { + "identifier": { + "cas": "659-70-1", + "name": "3-methylbutanoic acid 3-methylbutyl ester", + "iupac_name": "3-methylbutyl 3-methylbutanoate", + "smiles": "CC(C)CCOC(=O)CC(C)C", + "inchi": "InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3" + }, + "molarweight": 172.146, + "model_record": { + "m": 3.84758, + "sigma": 4.15503, + "epsilon_k": 279.37646 + } + }, + { + "identifier": { + "cas": "359-10-4", + "name": "1-chloro-2,2-difluoroethylene (r1122)", + "iupac_name": "2-chloro-1,1-difluoroethene", + "smiles": "FC(F)=CCl", + "inchi": "InChI=1S/C2HClF2/c3-1-2(4)5/h1H" + }, + "molarweight": 97.973, + "model_record": { + "m": 2.54285, + "sigma": 3.27944, + "epsilon_k": 202.77134 + } + }, + { + "identifier": { + "cas": "106-32-1", + "name": "octanoic acid ethyl ester", + "iupac_name": "ethyl octanoate", + "smiles": "CCCCCCCC(=O)OCC", + "inchi": "InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3" + }, + "molarweight": 172.146, + "model_record": { + "m": 5.48341, + "sigma": 3.66468, + "epsilon_k": 243.41624, + "mu": 1.75 + } + }, + { + "identifier": { + "cas": "75-73-0", + "name": "tetrafluoromethane [r14]", + "iupac_name": "tetrafluoromethane", + "smiles": "FC(F)(F)F", + "inchi": "InChI=1S/CF4/c2-1(3,4)5" + }, + "molarweight": 87.994, + "model_record": { + "m": 2.19671, + "sigma": 3.1292, + "epsilon_k": 122.12982 + } + }, + { + "identifier": { + "cas": "96-43-5", + "name": "2-chlorothiophene", + "iupac_name": "2-chlorothiophene", + "smiles": "Clc1cccs1", + "inchi": "InChI=1S/C4H3ClS/c5-4-2-1-3-6-4/h1-3H" + }, + "molarweight": 117.964, + "model_record": { + "m": 2.10544, + "sigma": 3.93294, + "epsilon_k": 360.09788 + } + }, + { + "identifier": { + "cas": "84-74-2", + "name": "phthalic acid dibutyl ester", + "iupac_name": "dibutyl benzene-1,2-dicarboxylate", + "smiles": "CCCCOC(=O)c1ccccc1C(=O)OCCCC", + "inchi": "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" + }, + "molarweight": 278.152, + "model_record": { + "m": 7.33185, + "sigma": 3.71951, + "epsilon_k": 272.13483, + "mu": 2.82 + } + }, + { + "identifier": { + "cas": "108-10-1", + "name": "4-methyl-2-pentanone", + "iupac_name": "4-methylpentan-2-one", + "smiles": "CC(=O)CC(C)C", + "inchi": "InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3" + }, + "molarweight": 100.089, + "model_record": { + "m": 3.51266, + "sigma": 3.6135, + "epsilon_k": 248.15792, + "mu": 2.8 + } + }, + { + "identifier": { + "cas": "502-69-2", + "name": "6,10,14-trimethyl-2-pentadecanone", + "iupac_name": "6,10,14-trimethylpentadecan-2-one", + "smiles": "CC(=O)CCCC(C)CCCC(C)CCCC(C)C", + "inchi": "InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3" + }, + "molarweight": 268.277, + "model_record": { + "m": 5.0591, + "sigma": 4.5, + "epsilon_k": 306.00675 + } + }, + { + "identifier": { + "cas": "138-22-7", + "name": "n-butyl lactate", + "iupac_name": "butyl 2-hydroxypropanoate", + "smiles": "CCCCOC(=O)C(C)O", + "inchi": "InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3" + }, + "molarweight": 146.094, + "model_record": { + "m": 4.72982, + "sigma": 3.51655, + "epsilon_k": 254.63974, + "kappa_ab": 0.00154, + "epsilon_k_ab": 1506.24418, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "98-95-3", + "name": "nitrobenzene", + "iupac_name": "nitrobenzene", + "smiles": "O=[N+]([O-])c1ccccc1", + "inchi": "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 123.032, + "model_record": { + "m": 3.28514, + "sigma": 3.54981, + "epsilon_k": 313.00086, + "mu": 4.22 + } + }, + { + "identifier": { + "cas": "2765-18-6", + "name": "1-propyl naphthalene", + "iupac_name": "1-propylnaphthalene", + "smiles": "CCCc1cccc2ccccc12", + "inchi": "InChI=1S/C13H14/c1-2-6-11-8-5-9-12-7-3-4-10-13(11)12/h3-5,7-10H,2,6H2,1H3" + }, + "molarweight": 170.11, + "model_record": { + "m": 4.20655, + "sigma": 3.88611, + "epsilon_k": 321.42408 + } + }, + { + "identifier": { + "cas": "504-03-0", + "name": "2,6-dimethylpiperidine", + "iupac_name": "2,6-dimethylpiperidine", + "smiles": "CC1CCCC(C)N1", + "inchi": "InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3" + }, + "molarweight": 113.12, + "model_record": { + "m": 2.13846, + "sigma": 4.5, + "epsilon_k": 313.64433, + "kappa_ab": 0.05258, + "epsilon_k_ab": 1235.41767, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "78-00-2", + "name": "tetraethylplumbane", + "iupac_name": "tetraethylplumbane", + "smiles": "[CH2]C.[CH2]C.[CH2]C.[CH2]C.[Pb]", + "inchi": "InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;" + }, + "molarweight": 324.133, + "model_record": { + "m": 3.48007, + "sigma": 4.30258, + "epsilon_k": 309.62636 + } + }, + { + "identifier": { + "cas": "1120-28-1", + "name": "eicosanoic acid methyl ester", + "iupac_name": "methyl icosanoate", + "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)OC", + "inchi": "InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3" + }, + "molarweight": 326.318, + "model_record": { + "m": 11.74916, + "sigma": 3.53438, + "epsilon_k": 225.69967 + } + }, + { + "identifier": { + "cas": "19780-66-6", + "name": "2-methyl-3-ethyl-1-pentene", + "iupac_name": "3-ethyl-2-methylpent-1-ene", + "smiles": "C=C(C)C(CC)CC", + "inchi": "InChI=1S/C8H16/c1-5-8(6-2)7(3)4/h8H,3,5-6H2,1-2,4H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.26285, + "sigma": 3.96422, + "epsilon_k": 253.39823 + } + }, + { + "identifier": { + "cas": "109-87-5", + "name": "dimethoxymethane", + "iupac_name": "dimethoxymethane", + "smiles": "COCOC", + "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" + }, + "molarweight": 76.052, + "model_record": { + "m": 3.10436, + "sigma": 3.29131, + "epsilon_k": 223.54729, + "mu": 1.0 + } + }, + { + "identifier": { + "cas": "591-95-7", + "name": "1,2-pentadiene", + "iupac_name": "penta-1,2-diene", + "smiles": "C=C=CCC", + "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3" + }, + "molarweight": 68.063, + "model_record": { + "m": 2.69215, + "sigma": 3.58319, + "epsilon_k": 242.20223 + } + }, + { + "identifier": { + "cas": "115-21-9", + "name": "trichloroethylsilane", + "iupac_name": "trichloro(ethyl)silane", + "smiles": "CC[Si](Cl)(Cl)Cl", + "inchi": "InChI=1S/C2H5Cl3Si/c1-2-6(3,4)5/h2H2,1H3" + }, + "molarweight": 161.923, + "model_record": { + "m": 3.07711, + "sigma": 3.86316, + "epsilon_k": 257.40105 + } + }, + { + "identifier": { + "cas": "120-12-7", + "name": "anthracene", + "iupac_name": "anthracene", + "smiles": "c1ccc2cc3ccccc3cc2c1", + "inchi": "InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H" + }, + "molarweight": 178.078, + "model_record": { + "m": 3.21395, + "sigma": 4.21848, + "epsilon_k": 423.5456 + } + }, + { + "identifier": { + "cas": "1632-70-8", + "name": "5-methylundecane", + "iupac_name": "5-methylundecane", + "smiles": "CCCCCCC(C)CCCC", + "inchi": "InChI=1S/C12H26/c1-4-6-8-9-11-12(3)10-7-5-2/h12H,4-11H2,1-3H3" + }, + "molarweight": 170.203, + "model_record": { + "m": 5.23401, + "sigma": 3.89, + "epsilon_k": 246.68655 + } + }, + { + "identifier": { + "cas": "2244-16-8", + "name": "(s)-(+)-carvone", + "iupac_name": "(5s)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one", + "smiles": "C=C(C)[C@@H]1CC=C(C)C(=O)C1", + "inchi": "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1" + }, + "molarweight": 150.104, + "model_record": { + "m": 4.106, + "sigma": 3.77076, + "epsilon_k": 302.43737 + } + }, + { + "identifier": { + "cas": "1522-22-1", + "name": "1,1,1,5,5,5-hexafluoro-2,4-pentanedione", + "iupac_name": "1,1,1,5,5,5-hexafluoropentane-2,4-dione", + "smiles": "O=C(CC(=O)C(F)(F)F)C(F)(F)F", + "inchi": "InChI=1S/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2" + }, + "molarweight": 207.996, + "model_record": { + "m": 4.61646, + "sigma": 3.1243, + "epsilon_k": 195.3255 + } + }, + { + "identifier": { + "cas": "821-55-6", + "name": "2-nonanone", + "iupac_name": "nonan-2-one", + "smiles": "CCCCCCCC(C)=O", + "inchi": "InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3" + }, + "molarweight": 142.136, + "model_record": { + "m": 4.71246, + "sigma": 3.69989, + "epsilon_k": 256.06192, + "mu": 2.55 + } + }, + { + "identifier": { + "cas": "105-45-3", + "name": "methyl acetoacetate", + "iupac_name": "methyl 3-oxobutanoate", + "smiles": "COC(=O)CC(C)=O", + "inchi": "InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3" + }, + "molarweight": 116.047, + "model_record": { + "m": 4.01296, + "sigma": 3.33213, + "epsilon_k": 269.61534, + "mu": 3.0 + } + }, + { + "identifier": { + "cas": "2532-58-3", + "name": "cis-1,3-dimethylcyclopentane", + "iupac_name": "(1s,3r)-1,3-dimethylcyclopentane", + "smiles": "C[C@@H]1CC[C@H](C)C1", + "inchi": "InChI=1/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7+" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.84978, + "sigma": 3.92513, + "epsilon_k": 263.71583 + } + }, + { + "identifier": { + "cas": "20348-51-0", + "name": "cis-2-decene", + "iupac_name": "(z)-dec-2-ene", + "smiles": "C/C=C\\CCCCCCC", + "inchi": "InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3,5H,4,6-10H2,1-2H3/b5-3-" + }, + "molarweight": 140.157, + "model_record": { + "m": 4.37143, + "sigma": 3.86282, + "epsilon_k": 253.04598 + } + }, + { + "identifier": { + "cas": "105-68-0", + "name": "isoamyl propionate", + "iupac_name": "3-methylbutyl propanoate", + "smiles": "CCC(=O)OCCC(C)C", + "inchi": "InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3" + }, + "molarweight": 144.115, + "model_record": { + "m": 4.28178, + "sigma": 3.75157, + "epsilon_k": 249.91597 + } + }, + { + "identifier": { + "cas": "542-59-6", + "name": "glycol monoacetate", + "iupac_name": "2-hydroxyethyl acetate", + "smiles": "CC(=O)OCCO", + "inchi": "InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3" + }, + "molarweight": 104.047, + "model_record": { + "m": 5.84843, + "sigma": 2.79386, + "epsilon_k": 240.78674, + "kappa_ab": 0.0001, + "epsilon_k_ab": 1761.6974, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "1459-93-4", + "name": "1,3-benzenedicarboxylic acid dimethyl ester", + "iupac_name": "dimethyl benzene-1,3-dicarboxylate", + "smiles": "COC(=O)c1cccc(C(=O)OC)c1", + "inchi": "InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3" + }, + "molarweight": 194.058, + "model_record": { + "m": 5.29754, + "sigma": 3.51856, + "epsilon_k": 295.20138, + "mu": 2.23 + } + }, + { + "identifier": { + "cas": "629-50-5", + "name": "tridecane", + "iupac_name": "tridecane", + "smiles": "CCCCCCCCCCCCC", + "inchi": "InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3" + }, + "molarweight": 184.219, + "model_record": { + "m": 5.6357, + "sigma": 3.82246, + "epsilon_k": 252.01401 + } + }, + { + "identifier": { + "cas": "111-96-6", + "name": "diethylene glycol dimethyl ether", + "iupac_name": "1-methoxy-2-(2-methoxyethoxy)ethane", + "smiles": "COCCOCCOC", + "inchi": "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" + }, + "molarweight": 134.094, + "model_record": { + "m": 5.03781, + "sigma": 3.3504, + "epsilon_k": 234.66738, + "mu": 1.97 + } + }, + { + "identifier": { + "cas": "100-48-1", + "name": "4-cyanopyridine", + "iupac_name": "pyridine-4-carbonitrile", + "smiles": "N#Cc1ccncc1", + "inchi": "InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H" + }, + "molarweight": 104.037, + "model_record": { + "m": 3.78185, + "sigma": 3.27969, + "epsilon_k": 303.76325 + } + }, + { + "identifier": { + "cas": "96-41-3", + "name": "cyclopentanol", + "iupac_name": "cyclopentanol", + "smiles": "OC1CCCC1", + "inchi": "InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2" + }, + "molarweight": 86.073, + "model_record": { + "m": 1.92092, + "sigma": 4.10628, + "epsilon_k": 346.84328, + "kappa_ab": 0.00178, + "epsilon_k_ab": 2887.06558, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "2243-98-3", + "name": "1-undecyne", + "iupac_name": "undec-1-yne", + "smiles": "C#CCCCCCCCCC", + "inchi": "InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3" + }, + "molarweight": 152.157, + "model_record": { + "m": 5.22298, + "sigma": 3.70663, + "epsilon_k": 242.80053 + } + }, + { + "identifier": { + "cas": "1113-31-1", + "name": "1,1-dichloro-n,n-dimethylboranamine", + "iupac_name": "n-dichloroboranyl-n-methylmethanamine", + "smiles": "CN(C)B(Cl)Cl", + "inchi": "InChI=1S/C2H6BCl2N/c1-6(2)3(4)5/h1-2H3" + }, + "molarweight": 124.997, + "model_record": { + "m": 2.53162, + "sigma": 3.88987, + "epsilon_k": 306.44194 + } + }, + { + "identifier": { + "cas": "7732-18-5", + "name": "water", + "iupac_name": "oxidane", + "smiles": "O", + "inchi": "InChI=1S/H2O/h1H2" + }, + "molarweight": 18.011, + "model_record": { + "m": 2.36948, + "sigma": 2.15072, + "epsilon_k": 230.71557, + "kappa_ab": 0.35319, + "epsilon_k_ab": 2195.10176, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "372-18-9", + "name": "1,3-difluorobenzene", + "iupac_name": "1,3-difluorobenzene", + "smiles": "Fc1cccc(F)c1", + "inchi": "InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H" + }, + "molarweight": 114.028, + "model_record": { + "m": 3.08309, + "sigma": 3.47672, + "epsilon_k": 251.55524, + "mu": 1.58 + } + }, + { + "identifier": { + "cas": "620-14-4", + "name": "1-ethyl-3-methylbenzene", + "iupac_name": "1-ethyl-3-methylbenzene", + "smiles": "CCc1cccc(C)c1", + "inchi": "InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3" + }, + "molarweight": 120.094, + "model_record": { + "m": 3.34355, + "sigma": 3.85007, + "epsilon_k": 290.05898 + } + }, + { + "identifier": { + "cas": "98-94-2", + "name": "n,n-dimethylcyclohexylamine", + "iupac_name": "n,n-dimethylcyclohexanamine", + "smiles": "CN(C)C1CCCCC1", + "inchi": "InChI=1S/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3" + }, + "molarweight": 127.136, + "model_record": { + "m": 3.28814, + "sigma": 3.96542, + "epsilon_k": 290.78798 + } + }, + { + "identifier": { + "cas": "141-93-5", + "name": "1,3-diethylbenzene", + "iupac_name": "1,3-diethylbenzene", + "smiles": "CCc1cccc(CC)c1", + "inchi": "InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.79773, + "sigma": 3.8322, + "epsilon_k": 281.05235 + } + }, + { + "identifier": { + "cas": "142-96-1", + "name": "dibutyl ether", + "iupac_name": "1-butoxybutane", + "smiles": "CCCCOCCCC", + "inchi": "InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 4.21629, + "sigma": 3.76732, + "epsilon_k": 239.48731, + "mu": 1.2 + } + }, + { + "identifier": { + "cas": "19353-21-0", + "name": "3,4-dimethylpentanal", + "iupac_name": "3,4-dimethylpentanal", + "smiles": "CC(C)C(C)CC=O", + "inchi": "InChI=1S/C7H14O/c1-6(2)7(3)4-5-8/h5-7H,4H2,1-3H3" + }, + "molarweight": 114.104, + "model_record": { + "m": 3.51585, + "sigma": 3.75619, + "epsilon_k": 270.25784 + } + }, + { + "identifier": { + "cas": "1560-97-0", + "name": "2-methyldodecane", + "iupac_name": "2-methyldodecane", + "smiles": "CCCCCCCCCCC(C)C", + "inchi": "InChI=1S/C13H28/c1-4-5-6-7-8-9-10-11-12-13(2)3/h13H,4-12H2,1-3H3" + }, + "molarweight": 184.219, + "model_record": { + "m": 5.383, + "sigma": 3.96526, + "epsilon_k": 253.72926 + } + }, + { + "identifier": { + "cas": "542-69-8", + "name": "1-iodobutane", + "iupac_name": "1-iodobutane", + "smiles": "CCCCI", + "inchi": "InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3" + }, + "molarweight": 183.975, + "model_record": { + "m": 2.9755, + "sigma": 3.74363, + "epsilon_k": 287.47016, + "mu": 2.12 + } + }, + { + "identifier": { + "cas": "98-82-8", + "name": "isopropylbenzene", + "iupac_name": "cumene", + "smiles": "CC(C)c1ccccc1", + "inchi": "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" + }, + "molarweight": 120.094, + "model_record": { + "m": 3.25816, + "sigma": 3.88643, + "epsilon_k": 287.70609 + } + }, + { + "identifier": { + "cas": "75-35-4", + "name": "1,1-dichloroethylene", + "iupac_name": "1,1-dichloroethene", + "smiles": "C=C(Cl)Cl", + "inchi": "InChI=1S/C2H2Cl2/c1-2(3)4/h1H2" + }, + "molarweight": 95.953, + "model_record": { + "m": 2.0387, + "sigma": 3.67649, + "epsilon_k": 275.86193, + "mu": 1.34 + } + }, + { + "identifier": { + "cas": "97-95-0", + "name": "2-ethyl-1-butanol", + "iupac_name": "2-ethylbutan-1-ol", + "smiles": "CCC(CC)CO", + "inchi": "InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 1.97846, + "sigma": 4.5, + "epsilon_k": 359.77403, + "kappa_ab": 0.00014, + "epsilon_k_ab": 3442.68364, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "359-35-3", + "name": "1,1,2,2-tetrafluoroethane [r134]", + "iupac_name": "1,1,2,2-tetrafluoroethane", + "smiles": "FC(F)C(F)F", + "inchi": "InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H" + }, + "molarweight": 102.009, + "model_record": { + "m": 3.01931, + "sigma": 3.05779, + "epsilon_k": 178.66968, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "111-92-2", + "name": "dibutylamine", + "iupac_name": "n-butylbutan-1-amine", + "smiles": "CCCCNCCCC", + "inchi": "InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3" + }, + "molarweight": 129.152, + "model_record": { + "m": 2.87347, + "sigma": 4.3743, + "epsilon_k": 304.20185, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2686.96987, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "57-11-4", + "name": "stearic acid", + "iupac_name": "octadecanoic acid", + "smiles": "CCCCCCCCCCCCCCCCCC(=O)O", + "inchi": "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)" + }, + "molarweight": 284.272, + "model_record": { + "m": 6.37168, + "sigma": 4.2222, + "epsilon_k": 291.22148, + "kappa_ab": 0.00238, + "epsilon_k_ab": 4030.38606, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "100-80-1", + "name": "3-methylstyrene <3-vinyltoluene>", + "iupac_name": "1-ethenyl-3-methylbenzene", + "smiles": "C=Cc1cccc(C)c1", + "inchi": "InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3" + }, + "molarweight": 118.078, + "model_record": { + "m": 3.54515, + "sigma": 3.69698, + "epsilon_k": 288.84016 + } + }, + { + "identifier": { + "cas": "74-95-3", + "name": "dibromomethane [r30b2]", + "iupac_name": "dibromomethane", + "smiles": "BrCBr", + "inchi": "InChI=1S/CH2Br2/c2-1-3/h1H2" + }, + "molarweight": 171.852, + "model_record": { + "m": 2.37875, + "sigma": 3.40645, + "epsilon_k": 313.97633, + "mu": 1.43 + } + }, + { + "identifier": { + "cas": "616-23-9", + "name": "2,3-dichloro-1-propanol", + "iupac_name": "2,3-dichloropropan-1-ol", + "smiles": "OCC(Cl)CCl", + "inchi": "InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2" + }, + "molarweight": 127.98, + "model_record": { + "m": 1.57007, + "sigma": 4.5, + "epsilon_k": 446.70373, + "kappa_ab": 0.00207, + "epsilon_k_ab": 2724.29424, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "2070-70-4", + "name": "perfluoro-2-methyl-3-pentene", + "iupac_name": "(e)-1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pent-2-ene", + "smiles": "F/C(=C(/F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F", + "inchi": "InChI=1S/C6F12/c7-1(2(8)4(10,11)12)3(9,5(13,14)15)6(16,17)18/b2-1+" + }, + "molarweight": 299.981, + "model_record": { + "m": 4.85514, + "sigma": 3.53899, + "epsilon_k": 169.2563 + } + }, + { + "identifier": { + "cas": "4565-32-6", + "name": "2,3-dihydrobenzothiophene <1-thiaindan>", + "iupac_name": "2,3-dihydro-1-benzothiophene", + "smiles": "c1ccc2c(c1)CCS2", + "inchi": "InChI=1S/C8H8S/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2" + }, + "molarweight": 136.035, + "model_record": { + "m": 3.1083, + "sigma": 3.81988, + "epsilon_k": 361.88651 + } + }, + { + "identifier": { + "cas": "106-65-0", + "name": "dimethyl succinate", + "iupac_name": "dimethyl butanedioate", + "smiles": "COC(=O)CCC(=O)OC", + "inchi": "InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3" + }, + "molarweight": 146.058, + "model_record": { + "m": 5.26317, + "sigma": 3.23551, + "epsilon_k": 250.69308, + "mu": 2.16 + } + }, + { + "identifier": { + "cas": "60435-70-3", + "name": "2-methyl-1-heptanol", + "iupac_name": "2-methylheptan-1-ol", + "smiles": "CCCCCC(C)CO", + "inchi": "InChI=1S/C8H18O/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 2.62364, + "sigma": 4.46435, + "epsilon_k": 330.61678, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3402.33868, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "695-06-7", + "name": "gamma-caprolactone", + "iupac_name": "5-ethyloxolan-2-one", + "smiles": "CCC1CCC(=O)O1", + "inchi": "InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3" + }, + "molarweight": 114.068, + "model_record": { + "m": 3.06715, + "sigma": 3.74185, + "epsilon_k": 358.45463 + } + }, + { + "identifier": { + "cas": "78-99-9", + "name": "1,1-dichloropropane", + "iupac_name": "1,1-dichloropropane", + "smiles": "CCC(Cl)Cl", + "inchi": "InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3" + }, + "molarweight": 111.985, + "model_record": { + "m": 2.72542, + "sigma": 3.63709, + "epsilon_k": 271.36938, + "mu": 2.08 + } + }, + { + "identifier": { + "cas": "74-87-3", + "name": "methyl chloride", + "iupac_name": "chloromethane", + "smiles": "CCl", + "inchi": "InChI=1S/CH3Cl/c1-2/h1H3" + }, + "molarweight": 49.992, + "model_record": { + "m": 1.874, + "sigma": 3.24642, + "epsilon_k": 225.93053, + "mu": 1.87 + } + }, + { + "identifier": { + "cas": "5637-96-7", + "name": "9-(2-phenylethyl)heptadecane", + "iupac_name": "3-octylundecylbenzene", + "smiles": "CCCCCCCCC(CCCCCCCC)CCc1ccccc1", + "inchi": "InChI=1S/C25H44/c1-3-5-7-9-11-14-18-24(19-15-12-10-8-6-4-2)22-23-25-20-16-13-17-21-25/h13,16-17,20-21,24H,3-12,14-15,18-19,22-23H2,1-2H3" + }, + "molarweight": 344.344, + "model_record": { + "m": 8.85479, + "sigma": 4.02601, + "epsilon_k": 267.74729 + } + }, + { + "identifier": { + "cas": "97-93-8", + "name": "triethylaluminum", + "iupac_name": "triethylalumane", + "smiles": "[Al].[CH2]C.[CH2]C.[CH2]C", + "inchi": "InChI=1S/3C2H5.Al/c3*1-2;/h3*1H2,2H3;" + }, + "molarweight": 114.099, + "model_record": { + "m": 11.86856, + "sigma": 2.43218, + "epsilon_k": 175.96161 + } + }, + { + "identifier": { + "cas": "106-42-3", + "name": "p-xylene", + "iupac_name": "1,4-xylene", + "smiles": "Cc1ccc(C)cc1", + "inchi": "InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" + }, + "molarweight": 106.078, + "model_record": { + "m": 3.12139, + "sigma": 3.78548, + "epsilon_k": 286.60798 + } + }, + { + "identifier": { + "cas": "2550-06-3", + "name": "(3-chloropropyl)trichlorosilane", + "iupac_name": "trichloro(3-chloropropyl)silane", + "smiles": "ClCCC[Si](Cl)(Cl)Cl", + "inchi": "InChI=1S/C3H6Cl4Si/c4-2-1-3-8(5,6)7/h1-3H2" + }, + "molarweight": 209.899, + "model_record": { + "m": 4.1018, + "sigma": 3.72301, + "epsilon_k": 270.88173 + } + }, + { + "identifier": { + "cas": "107-25-5", + "name": "methyl vinyl ether", + "iupac_name": "methoxyethene", + "smiles": "C=COC", + "inchi": "InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3" + }, + "molarweight": 58.042, + "model_record": { + "m": 2.34442, + "sigma": 3.4151, + "epsilon_k": 231.77055, + "mu": 1.11 + } + }, + { + "identifier": { + "cas": "627-19-0", + "name": "1-pentyne", + "iupac_name": "pent-1-yne", + "smiles": "C#CCCC", + "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3" + }, + "molarweight": 68.063, + "model_record": { + "m": 2.13665, + "sigma": 3.88326, + "epsilon_k": 272.07785, + "mu": 0.81 + } + }, + { + "identifier": { + "cas": "17348-59-3", + "name": "isopropyl tert-butyl ether", + "iupac_name": "2-methyl-2-propan-2-yloxypropane", + "smiles": "CC(C)OC(C)(C)C", + "inchi": "InChI=1S/C7H16O/c1-6(2)8-7(3,4)5/h6H,1-5H3" + }, + "molarweight": 116.12, + "model_record": { + "m": 3.52018, + "sigma": 3.84456, + "epsilon_k": 228.32192 + } + }, + { + "identifier": { + "cas": "143-08-8", + "name": "1-nonanol", + "iupac_name": "nonan-1-ol", + "smiles": "CCCCCCCCCO", + "inchi": "InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3" + }, + "molarweight": 144.151, + "model_record": { + "m": 4.05376, + "sigma": 3.93978, + "epsilon_k": 277.88672, + "kappa_ab": 0.00254, + "epsilon_k_ab": 2917.47097, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "541-73-1", + "name": "m-dichlorobenzene", + "iupac_name": "1,3-dichlorobenzene", + "smiles": "Clc1cccc(Cl)c1", + "inchi": "InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H" + }, + "molarweight": 145.969, + "model_record": { + "m": 2.88742, + "sigma": 3.81761, + "epsilon_k": 328.28758, + "mu": 1.72 + } + }, + { + "identifier": { + "cas": "625-65-0", + "name": "2,4-dimethyl-2-pentene", + "iupac_name": "2,4-dimethylpent-2-ene", + "smiles": "CC(C)=CC(C)C", + "inchi": "InChI=1S/C7H14/c1-6(2)5-7(3)4/h5-6H,1-4H3" + }, + "molarweight": 98.11, + "model_record": { + "m": 3.1563, + "sigma": 3.86085, + "epsilon_k": 241.4735 + } + }, + { + "identifier": { + "cas": "24800-25-7", + "name": "tetrapropylene glycol", + "iupac_name": "2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propan-1-ol", + "smiles": "CC(O)COC(C)COC(C)COC(C)CO", + "inchi": "InChI=1S/C12H26O5/c1-9(14)6-15-11(3)8-17-12(4)7-16-10(2)5-13/h9-14H,5-8H2,1-4H3" + }, + "molarweight": 250.178, + "model_record": { + "m": 4.11093, + "sigma": 4.5, + "epsilon_k": 332.04242, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3431.41122, + "na": 2.0, + "nb": 5.0 + } + }, + { + "identifier": { + "cas": "1759-58-6", + "name": "trans-1,3-dimethylcyclopentane", + "iupac_name": "(1r,3r)-1,3-dimethylcyclopentane", + "smiles": "C[C@H]1CC[C@H](C)C1", + "inchi": "InChI=1/C7H14/c1-6-3-4-7(2)5-6/h6-7H,3-5H2,1-2H3/t6-,7-/s2" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.78995, + "sigma": 3.95348, + "epsilon_k": 266.22832 + } + }, + { + "identifier": { + "cas": "78-81-9", + "name": "2-methylpropylamine", + "iupac_name": "2-methylpropan-1-amine", + "smiles": "CC(C)CN", + "inchi": "InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3" + }, + "molarweight": 73.089, + "model_record": { + "m": 3.28521, + "sigma": 3.37756, + "epsilon_k": 232.76833, + "kappa_ab": 0.0001, + "epsilon_k_ab": 1914.5902, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "159939-87-4", + "name": "o-isobutyll-s-2-(n,n-diethylamino)-ethylmethylphosphonothioate", + "iupac_name": "n,n-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanylethanamine", + "smiles": "CCN(CC)CCSP(C)(=O)OCC(C)C", + "inchi": "InChI=1S/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3" + }, + "molarweight": 267.142, + "model_record": { + "m": 6.07952, + "sigma": 3.94947, + "epsilon_k": 278.13965 + } + }, + { + "identifier": { + "cas": "112-39-0", + "name": "hexadecanoic acid methyl ester", + "iupac_name": "methyl hexadecanoate", + "smiles": "CCCCCCCCCCCCCCCC(=O)OC", + "inchi": "InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3" + }, + "molarweight": 270.256, + "model_record": { + "m": 8.09875, + "sigma": 3.78262, + "epsilon_k": 250.23475, + "mu": 1.59 + } + }, + { + "identifier": { + "cas": "1560-84-5", + "name": "2-methyleicosane", + "iupac_name": "2-methylicosane", + "smiles": "CCCCCCCCCCCCCCCCCCC(C)C", + "inchi": "InChI=1S/C21H44/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h21H,4-20H2,1-3H3" + }, + "molarweight": 296.344, + "model_record": { + "m": 8.35167, + "sigma": 3.981, + "epsilon_k": 254.67181 + } + }, + { + "identifier": { + "cas": "690-39-1", + "name": "1,1,1,3,3,3-hexafluoropropane [r236fa]", + "iupac_name": "1,1,1,3,3,3-hexafluoropropane", + "smiles": "FC(F)(F)CC(F)(F)F", + "inchi": "InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2" + }, + "molarweight": 152.006, + "model_record": { + "m": 3.63863, + "sigma": 3.23096, + "epsilon_k": 169.44952, + "mu": 1.98 + } + }, + { + "identifier": { + "cas": "565-59-3", + "name": "2,3-dimethylpentane", + "iupac_name": "2,3-dimethylpentane", + "smiles": "CCC(C)C(C)C", + "inchi": "InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3" + }, + "molarweight": 100.125, + "model_record": { + "m": 3.01421, + "sigma": 3.95476, + "epsilon_k": 252.04445 + } + }, + { + "identifier": { + "cas": "534-22-5", + "name": "2-methylfuran", + "iupac_name": "2-methylfuran", + "smiles": "Cc1ccco1", + "inchi": "InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3" + }, + "molarweight": 82.042, + "model_record": { + "m": 2.82417, + "sigma": 3.4514, + "epsilon_k": 253.04412 + } + }, + { + "identifier": { + "cas": "1678-92-8", + "name": "n-propyl cyclohexane", + "iupac_name": "propylcyclohexane", + "smiles": "CCCC1CCCCC1", + "inchi": "InChI=1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3" + }, + "molarweight": 126.141, + "model_record": { + "m": 3.32724, + "sigma": 4.0282, + "epsilon_k": 283.39012 + } + }, + { + "identifier": { + "cas": "7357-93-9", + "name": "2-ethyl-3-methyl-1-butene", + "iupac_name": "2-methyl-3-methylidenepentane", + "smiles": "C=C(CC)C(C)C", + "inchi": "InChI=1S/C7H14/c1-5-7(4)6(2)3/h6H,4-5H2,1-3H3" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.99671, + "sigma": 3.90987, + "epsilon_k": 251.86707 + } + }, + { + "identifier": { + "cas": "111-31-9", + "name": "hexylmercaptan", + "iupac_name": "hexane-1-thiol", + "smiles": "CCCCCCS", + "inchi": "InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" + }, + "molarweight": 118.082, + "model_record": { + "m": 3.17419, + "sigma": 3.94841, + "epsilon_k": 273.50631, + "kappa_ab": 0.32757, + "epsilon_k_ab": 694.52847, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "88-18-6", + "name": "2-tert-butylphenol", + "iupac_name": "2-tert-butylphenol", + "smiles": "CC(C)(C)c1ccccc1O", + "inchi": "InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3" + }, + "molarweight": 150.104, + "model_record": { + "m": 4.35704, + "sigma": 3.67828, + "epsilon_k": 287.54796, + "kappa_ab": 0.00452, + "epsilon_k_ab": 1424.40389, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "684-16-2", + "name": "perfluoro-2-propanone", + "iupac_name": "1,1,1,3,3,3-hexafluoropropan-2-one", + "smiles": "O=C(C(F)(F)F)C(F)(F)F", + "inchi": "InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9" + }, + "molarweight": 165.985, + "model_record": { + "m": 3.75359, + "sigma": 3.21514, + "epsilon_k": 151.93805 + } + }, + { + "identifier": { + "cas": "106-37-6", + "name": "p-dibromobenzene", + "iupac_name": "1,4-dibromobenzene", + "smiles": "Brc1ccc(Br)cc1", + "inchi": "InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H" + }, + "molarweight": 233.868, + "model_record": { + "m": 3.13662, + "sigma": 3.80234, + "epsilon_k": 347.91066 + } + }, + { + "identifier": { + "cas": "107-00-6", + "name": "1-butyne", + "iupac_name": "but-1-yne", + "smiles": "C#CCC", + "inchi": "InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3" + }, + "molarweight": 54.047, + "model_record": { + "m": 2.73542, + "sigma": 3.3065, + "epsilon_k": 214.25785, + "mu": 0.8 + } + }, + { + "identifier": { + "cas": "392-56-3", + "name": "hexafluorobenzene", + "iupac_name": "1,2,3,4,5,6-hexafluorobenzene", + "smiles": "Fc1c(F)c(F)c(F)c(F)c1F", + "inchi": "InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" + }, + "molarweight": 185.99, + "model_record": { + "m": 3.78235, + "sigma": 3.39118, + "epsilon_k": 221.62509 + } + }, + { + "identifier": { + "cas": "540-54-5", + "name": "1-chloropropane", + "iupac_name": "1-chloropropane", + "smiles": "CCCCl", + "inchi": "InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3" + }, + "molarweight": 78.024, + "model_record": { + "m": 2.45129, + "sigma": 3.58053, + "epsilon_k": 253.32939, + "mu": 2.05 + } + }, + { + "identifier": { + "cas": "75-64-9", + "name": "tert-butylamine", + "iupac_name": "2-methylpropan-2-amine", + "smiles": "CC(C)(C)N", + "inchi": "InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3" + }, + "molarweight": 73.089, + "model_record": { + "m": 2.30326, + "sigma": 3.91087, + "epsilon_k": 241.99467, + "kappa_ab": 0.05886, + "epsilon_k_ab": 962.21594, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "502-56-7", + "name": "5-nonanone", + "iupac_name": "nonan-5-one", + "smiles": "CCCCC(=O)CCCC", + "inchi": "InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3" + }, + "molarweight": 142.136, + "model_record": { + "m": 4.71781, + "sigma": 3.68017, + "epsilon_k": 252.35146, + "mu": 2.74 + } + }, + { + "identifier": { + "cas": "105-56-6", + "name": "cyanoacetic acid ethyl ester", + "iupac_name": "ethyl 2-cyanoacetate", + "smiles": "CCOC(=O)CC#N", + "inchi": "InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3" + }, + "molarweight": 113.048, + "model_record": { + "m": 4.45764, + "sigma": 3.22649, + "epsilon_k": 283.2992, + "mu": 2.17 + } + }, + { + "identifier": { + "cas": "3698-94-0", + "name": "ethyl octyl sulfide", + "iupac_name": "1-ethylsulfanyloctane", + "smiles": "CCCCCCCCSCC", + "inchi": "InChI=1S/C10H22S/c1-3-5-6-7-8-9-10-11-4-2/h3-10H2,1-2H3" + }, + "molarweight": 174.144, + "model_record": { + "m": 4.834, + "sigma": 3.9091, + "epsilon_k": 271.75181 + } + }, + { + "identifier": { + "cas": "584-84-9", + "name": "2,4-toluene diisocyanate", + "iupac_name": "2,4-diisocyanato-1-methylbenzene", + "smiles": "Cc1ccc(N=C=O)cc1N=C=O", + "inchi": "InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" + }, + "molarweight": 174.043, + "model_record": { + "m": 4.67476, + "sigma": 3.51365, + "epsilon_k": 296.56618, + "mu": 2.52 + } + }, + { + "identifier": { + "cas": "2807-30-9", + "name": "ethylene glycol monopropyl ether", + "iupac_name": "2-propoxyethanol", + "smiles": "CCCOCCO", + "inchi": "InChI=1S/C5H12O2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3" + }, + "molarweight": 104.084, + "model_record": { + "m": 2.76734, + "sigma": 3.87369, + "epsilon_k": 249.87644, + "kappa_ab": 0.03898, + "epsilon_k_ab": 2045.07106, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "2356-61-8", + "name": "1,1,2,2-tetrafluoroethyl-trifluoromethylether", + "iupac_name": "1,1,2,2-tetrafluoro-1-(trifluoromethoxy)ethane", + "smiles": "FC(F)C(F)(F)OC(F)(F)F", + "inchi": "InChI=1S/C3HF7O/c4-1(5)2(6,7)11-3(8,9)10/h1H" + }, + "molarweight": 185.992, + "model_record": { + "m": 4.24789, + "sigma": 3.19334, + "epsilon_k": 157.60742 + } + }, + { + "identifier": { + "cas": "692-23-9", + "name": "n-butyldichloro arsine", + "iupac_name": "butyl(dichloro)arsane", + "smiles": "CCCC[As](Cl)Cl", + "inchi": "InChI=1S/C4H9AsCl2/c1-2-3-4-5(6)7/h2-4H2,1H3" + }, + "molarweight": 201.93, + "model_record": { + "m": 6.35748, + "sigma": 3.89488, + "epsilon_k": 214.49689 + } + }, + { + "identifier": { + "cas": "124-19-6", + "name": "nonanal", + "iupac_name": "nonanal", + "smiles": "CCCCCCCCC=O", + "inchi": "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3" + }, + "molarweight": 142.136, + "model_record": { + "m": 5.19012, + "sigma": 3.55228, + "epsilon_k": 245.15575 + } + }, + { + "identifier": { + "cas": "431-63-0", + "name": "1,1,1,2,3,3-hexafluoropropane [r236ea]", + "iupac_name": "1,1,1,2,3,3-hexafluoropropane", + "smiles": "FC(F)C(F)C(F)(F)F", + "inchi": "InChI=1S/C3H2F6/c4-1(2(5)6)3(7,8)9/h1-2H" + }, + "molarweight": 152.006, + "model_record": { + "m": 3.64005, + "sigma": 3.21838, + "epsilon_k": 177.56548, + "mu": 1.17 + } + }, + { + "identifier": { + "cas": "98-00-0", + "name": "furfuryl alcohol", + "iupac_name": "furan-2-ylmethanol", + "smiles": "OCc1ccco1", + "inchi": "InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" + }, + "molarweight": 98.037, + "model_record": { + "m": 4.69111, + "sigma": 2.91043, + "epsilon_k": 199.02602, + "kappa_ab": 0.19141, + "epsilon_k_ab": 2042.36559, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "151-10-0", + "name": "1,3-dimethoxybenzene ", + "iupac_name": "1,3-dimethoxybenzene", + "smiles": "COc1cccc(OC)c1", + "inchi": "InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3" + }, + "molarweight": 138.068, + "model_record": { + "m": 4.53623, + "sigma": 3.41172, + "epsilon_k": 280.83971 + } + }, + { + "identifier": { + "cas": "112-61-8", + "name": "octadecanoic acid methyl ester", + "iupac_name": "methyl octadecanoate", + "smiles": "CCCCCCCCCCCCCCCCCC(=O)OC", + "inchi": "InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3" + }, + "molarweight": 298.287, + "model_record": { + "m": 9.24031, + "sigma": 3.73727, + "epsilon_k": 246.10629, + "mu": 1.56 + } + }, + { + "identifier": { + "cas": "112-30-1", + "name": "1-decanol", + "iupac_name": "decan-1-ol", + "smiles": "CCCCCCCCCCO", + "inchi": "InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" + }, + "molarweight": 158.167, + "model_record": { + "m": 4.16225, + "sigma": 4.03914, + "epsilon_k": 283.50451, + "kappa_ab": 0.00194, + "epsilon_k_ab": 3081.68397, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "2162-99-4", + "name": "1,8-dichlorooctane", + "iupac_name": "1,8-dichlorooctane", + "smiles": "ClCCCCCCCCCl", + "inchi": "InChI=1S/C8H16Cl2/c9-7-5-3-1-2-4-6-8-10/h1-8H2" + }, + "molarweight": 182.063, + "model_record": { + "m": 5.17941, + "sigma": 3.6282, + "epsilon_k": 273.35267 + } + }, + { + "identifier": { + "cas": "765-03-7", + "name": "1-dodecyne", + "iupac_name": "dodec-1-yne", + "smiles": "C#CCCCCCCCCCC", + "inchi": "InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3" + }, + "molarweight": 166.172, + "model_record": { + "m": 9.93192, + "sigma": 3.03014, + "epsilon_k": 191.85905 + } + }, + { + "identifier": { + "cas": "1455-21-6", + "name": "nonylmercaptan", + "iupac_name": "nonane-1-thiol", + "smiles": "CCCCCCCCCS", + "inchi": "InChI=1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3" + }, + "molarweight": 160.129, + "model_record": { + "m": 2.98269, + "sigma": 4.5, + "epsilon_k": 289.28833, + "kappa_ab": 0.11315, + "epsilon_k_ab": 2004.38786, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "822-23-1", + "name": "octadecyl acetate", + "iupac_name": "octadecyl acetate", + "smiles": "CCCCCCCCCCCCCCCCCCOC(C)=O", + "inchi": "InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3" + }, + "molarweight": 312.303, + "model_record": { + "m": 8.19061, + "sigma": 3.97505, + "epsilon_k": 263.03159 + } + }, + { + "identifier": { + "cas": "105-39-5", + "name": "chloroacetic acid ethyl ester", + "iupac_name": "ethyl 2-chloroacetate", + "smiles": "CCOC(=O)CCl", + "inchi": "InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3" + }, + "molarweight": 122.013, + "model_record": { + "m": 3.81691, + "sigma": 3.3492, + "epsilon_k": 260.93517, + "mu": 2.64 + } + }, + { + "identifier": { + "cas": "7045-71-8", + "name": "2-methylundecane", + "iupac_name": "2-methylundecane", + "smiles": "CCCCCCCCCC(C)C", + "inchi": "InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3" + }, + "molarweight": 170.203, + "model_record": { + "m": 4.81946, + "sigma": 4.01748, + "epsilon_k": 257.96331 + } + }, + { + "identifier": { + "cas": "542-85-8", + "name": "ethyl isothiocyanate", + "iupac_name": "isothiocyanatoethane", + "smiles": "CCN=C=S", + "inchi": "InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3" + }, + "molarweight": 87.014, + "model_record": { + "m": 2.419, + "sigma": 3.69059, + "epsilon_k": 337.94773 + } + }, + { + "identifier": { + "cas": "108-38-3", + "name": "m-xylene", + "iupac_name": "1,3-xylene", + "smiles": "Cc1cccc(C)c1", + "inchi": "InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3" + }, + "molarweight": 106.078, + "model_record": { + "m": 3.15438, + "sigma": 3.76074, + "epsilon_k": 285.82869 + } + }, + { + "identifier": { + "cas": "939-27-5", + "name": "2-ethyl naphthalene", + "iupac_name": "2-ethylnaphthalene", + "smiles": "CCc1ccc2ccccc2c1", + "inchi": "InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3" + }, + "molarweight": 156.094, + "model_record": { + "m": 3.69338, + "sigma": 3.94125, + "epsilon_k": 336.7933 + } + }, + { + "identifier": { + "cas": "590-67-0", + "name": "1-methylcyclohexanol", + "iupac_name": "1-methylcyclohexan-1-ol", + "smiles": "CC1(O)CCCCC1", + "inchi": "InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3" + }, + "molarweight": 114.104, + "model_record": { + "m": 3.18643, + "sigma": 3.78142, + "epsilon_k": 316.35192, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "4110-50-3", + "name": "ethyl propyl sulfide", + "iupac_name": "1-ethylsulfanylpropane", + "smiles": "CCCSCC", + "inchi": "InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3" + }, + "molarweight": 104.066, + "model_record": { + "m": 3.24088, + "sigma": 3.70779, + "epsilon_k": 266.63413 + } + }, + { + "identifier": { + "cas": "95-65-8", + "name": "3,4-dimethylphenol", + "iupac_name": "3,4-dimethylphenol", + "smiles": "Cc1ccc(O)cc1C", + "inchi": "InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3" + }, + "molarweight": 122.073, + "model_record": { + "m": 1.93625, + "sigma": 4.5, + "epsilon_k": 346.22103, + "kappa_ab": 0.01661, + "epsilon_k_ab": 3308.57958, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7642-15-1", + "name": "cis-4-octene", + "iupac_name": "(z)-oct-4-ene", + "smiles": "CCC/C=C\\CCC", + "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7-" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.17631, + "sigma": 4.02573, + "epsilon_k": 266.85123 + } + }, + { + "identifier": { + "cas": "544-10-5", + "name": "1-chlorohexane", + "iupac_name": "1-chlorohexane", + "smiles": "CCCCCCCl", + "inchi": "InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3" + }, + "molarweight": 120.071, + "model_record": { + "m": 3.55153, + "sigma": 3.72398, + "epsilon_k": 262.58452 + } + }, + { + "identifier": { + "cas": "621-71-6", + "name": "decanoic acid 1,2,3-propanetriyl ester", + "iupac_name": "2,3-di(decanoyloxy)propyl decanoate", + "smiles": "CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC", + "inchi": "InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3" + }, + "molarweight": 554.455, + "model_record": { + "m": 11.27186, + "sigma": 4.2548, + "epsilon_k": 278.04733 + } + }, + { + "identifier": { + "cas": "7784-42-1", + "name": "arsine", + "iupac_name": "arsane", + "smiles": "[AsH3]", + "inchi": "InChI=1S/AsH3/h1H3" + }, + "molarweight": 77.945, + "model_record": { + "m": 1.04468, + "sigma": 3.96443, + "epsilon_k": 290.02617 + } + }, + { + "identifier": { + "cas": "108-16-7", + "name": "1-dimethylamino-2-propanol", + "iupac_name": "1-(dimethylamino)propan-2-ol", + "smiles": "CC(O)CN(C)C", + "inchi": "InChI=1S/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3" + }, + "molarweight": 103.1, + "model_record": { + "m": 3.44703, + "sigma": 3.62024, + "epsilon_k": 262.8723, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2013.97126, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "121-43-7", + "name": "boric acid trimethyl ester", + "iupac_name": "trimethyl borate", + "smiles": "COB(OC)OC", + "inchi": "InChI=1S/C3H9BO3/c1-5-4(6-2)7-3/h1-3H3" + }, + "molarweight": 104.064, + "model_record": { + "m": 4.54615, + "sigma": 3.15341, + "epsilon_k": 194.5729, + "mu": 0.81 + } + }, + { + "identifier": { + "cas": "112-92-5", + "name": "1-octadecanol", + "iupac_name": "octadecan-1-ol", + "smiles": "CCCCCCCCCCCCCCCCCCO", + "inchi": "InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3" + }, + "molarweight": 270.292, + "model_record": { + "m": 7.13973, + "sigma": 4.03896, + "epsilon_k": 273.24096, + "kappa_ab": 0.00165, + "epsilon_k_ab": 3153.70404, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "2551-62-4", + "name": "sulfur hexafluoride", + "iupac_name": "hexafluoro-lambda6-sulfane", + "smiles": "FS(F)(F)(F)(F)F", + "inchi": "InChI=1S/F6S/c1-7(2,3,4,5)6" + }, + "molarweight": 145.962, + "model_record": { + "m": 2.50486, + "sigma": 3.31977, + "epsilon_k": 160.81886 + } + }, + { + "identifier": { + "cas": "100-60-7", + "name": "n-methylcyclohexylamine", + "iupac_name": "n-methylcyclohexanamine", + "smiles": "CNC1CCCCC1", + "inchi": "InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3" + }, + "molarweight": 113.12, + "model_record": { + "m": 2.07071, + "sigma": 4.5, + "epsilon_k": 337.85621, + "kappa_ab": 0.03507, + "epsilon_k_ab": 1477.42568, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "540-67-0", + "name": "methyl ethyl ether", + "iupac_name": "methoxyethane", + "smiles": "CCOC", + "inchi": "InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3" + }, + "molarweight": 60.058, + "model_record": { + "m": 2.70452, + "sigma": 3.35445, + "epsilon_k": 213.00357, + "mu": 1.23 + } + }, + { + "identifier": { + "cas": "1074-43-7", + "name": "m-propyltoluene", + "iupac_name": "1-methyl-3-propylbenzene", + "smiles": "CCCc1cccc(C)c1", + "inchi": "InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.73005, + "sigma": 3.8616, + "epsilon_k": 284.13799 + } + }, + { + "identifier": { + "cas": "1604-34-8", + "name": "6,10-dimethyl-2-undecanone", + "iupac_name": "6,10-dimethylundecan-2-one", + "smiles": "CC(=O)CCCC(C)CCCC(C)C", + "inchi": "InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3" + }, + "molarweight": 198.198, + "model_record": { + "m": 6.04072, + "sigma": 3.79145, + "epsilon_k": 252.86412 + } + }, + { + "identifier": { + "cas": "135-01-3", + "name": "1,2-diethylbenzene", + "iupac_name": "1,2-diethylbenzene", + "smiles": "CCc1ccccc1CC", + "inchi": "InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.76372, + "sigma": 3.82328, + "epsilon_k": 284.31432 + } + }, + { + "identifier": { + "cas": "112-42-5", + "name": "1-undecanol", + "iupac_name": "undecan-1-ol", + "smiles": "CCCCCCCCCCCO", + "inchi": "InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3" + }, + "molarweight": 172.183, + "model_record": { + "m": 5.33243, + "sigma": 3.79741, + "epsilon_k": 263.14708, + "kappa_ab": 0.00233, + "epsilon_k_ab": 2834.87537, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "96-34-4", + "name": "methyl chloroacetate", + "iupac_name": "methyl 2-chloroacetate", + "smiles": "COC(=O)CCl", + "inchi": "InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3" + }, + "molarweight": 107.998, + "model_record": { + "m": 4.02247, + "sigma": 3.0774, + "epsilon_k": 252.89659 + } + }, + { + "identifier": { + "cas": "110-74-7", + "name": "formic acid propyl ester", + "iupac_name": "propyl formate", + "smiles": "CCCOC=O", + "inchi": "InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3" + }, + "molarweight": 88.052, + "model_record": { + "m": 3.26636, + "sigma": 3.39012, + "epsilon_k": 241.43453, + "mu": 1.9 + } + }, + { + "identifier": { + "cas": "102-82-9", + "name": "tributylamine", + "iupac_name": "n,n-dibutylbutan-1-amine", + "smiles": "CCCCN(CCCC)CCCC", + "inchi": "InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3" + }, + "molarweight": 185.214, + "model_record": { + "m": 5.20053, + "sigma": 3.9714, + "epsilon_k": 247.64819 + } + }, + { + "identifier": { + "cas": "541-02-6", + "name": "decamethylcyclopentasiloxane", + "iupac_name": "2,2,4,4,6,6,8,8,10,10-decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane", + "smiles": "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1", + "inchi": "InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3" + }, + "molarweight": 370.094, + "model_record": { + "m": 6.96787, + "sigma": 4.17068, + "epsilon_k": 207.83461, + "mu": 1.35 + } + }, + { + "identifier": { + "cas": "1462-03-9", + "name": "1-methylcyclopentanol", + "iupac_name": "1-methylcyclopentan-1-ol", + "smiles": "CC1(O)CCCC1", + "inchi": "InChI=1S/C6H12O/c1-6(7)4-2-3-5-6/h7H,2-5H2,1H3" + }, + "molarweight": 100.089, + "model_record": { + "m": 4.47637, + "sigma": 3.20867, + "epsilon_k": 234.80544, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3251.41079, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "124-68-5", + "name": "2-amino-2-methyl-1-propanol (amp)", + "iupac_name": "2-amino-2-methylpropan-1-ol", + "smiles": "CC(C)(N)CO", + "inchi": "InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3" + }, + "molarweight": 89.084, + "model_record": { + "m": 3.15443, + "sigma": 3.52393, + "epsilon_k": 255.14007, + "kappa_ab": 0.02336, + "epsilon_k_ab": 1782.26459, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "62108-41-2", + "name": "2-methoxy-2,4,4-trimethylpentane", + "iupac_name": "2-methoxy-2,4,4-trimethylpentane", + "smiles": "COC(C)(C)CC(C)(C)C", + "inchi": "InChI=1S/C9H20O/c1-8(2,3)7-9(4,5)10-6/h7H2,1-6H3" + }, + "molarweight": 144.151, + "model_record": { + "m": 4.44174, + "sigma": 3.76602, + "epsilon_k": 233.62925 + } + }, + { + "identifier": { + "cas": "593-74-8", + "name": "dimethylmercury", + "iupac_name": "dimethylmercury", + "smiles": "[CH3].[CH3].[Hg]", + "inchi": "InChI=1S/2CH3.Hg/h2*1H3;" + }, + "molarweight": 232.018, + "model_record": { + "m": 1.90774, + "sigma": 3.78655, + "epsilon_k": 353.19312, + "mu": 0.65 + } + }, + { + "identifier": { + "cas": "107-98-2", + "name": "1-methoxy-2-propanol", + "iupac_name": "1-methoxypropan-2-ol", + "smiles": "COCC(C)O", + "inchi": "InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3" + }, + "molarweight": 90.068, + "model_record": { + "m": 4.36714, + "sigma": 3.08777, + "epsilon_k": 234.20027, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "102-36-3", + "name": "3,4-dichlorophenylisocyanate", + "iupac_name": "1,2-dichloro-4-isocyanatobenzene", + "smiles": "O=C=Nc1ccc(Cl)c(Cl)c1", + "inchi": "InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H" + }, + "molarweight": 186.959, + "model_record": { + "m": 2.12599, + "sigma": 4.5, + "epsilon_k": 453.87334 + } + }, + { + "identifier": { + "cas": "110-82-7", + "name": "cyclohexane", + "iupac_name": "cyclohexane", + "smiles": "C1CCCCC1", + "inchi": "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2" + }, + "molarweight": 84.094, + "model_record": { + "m": 2.50027, + "sigma": 3.85128, + "epsilon_k": 280.36899 + } + }, + { + "identifier": { + "cas": "90-00-6", + "name": "2-ethylphenol", + "iupac_name": "2-ethylphenol", + "smiles": "CCc1ccccc1O", + "inchi": "InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3" + }, + "molarweight": 122.073, + "model_record": { + "m": 4.19724, + "sigma": 3.44623, + "epsilon_k": 286.62724, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3377.96343, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "556-69-4", + "name": "octadecamethyloctasiloxane", + "iupac_name": "[dimethyl(trimethylsilyloxy)silyl]oxy-[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilane", + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", + "inchi": "InChI=1S/C18H54O7Si8/c1-26(2,3)19-28(7,8)21-30(11,12)23-32(15,16)25-33(17,18)24-31(13,14)22-29(9,10)20-27(4,5)6/h1-18H3" + }, + "molarweight": 606.202, + "model_record": { + "m": 12.24174, + "sigma": 4.16199, + "epsilon_k": 196.32126 + } + }, + { + "identifier": { + "cas": "93-55-0", + "name": "ethyl phenyl ketone", + "iupac_name": "1-phenylpropan-1-one", + "smiles": "CCC(=O)c1ccccc1", + "inchi": "InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" + }, + "molarweight": 134.073, + "model_record": { + "m": 4.95574, + "sigma": 3.33848, + "epsilon_k": 269.19831 + } + }, + { + "identifier": { + "cas": "597-49-9", + "name": "3-ethyl-3-pentanol", + "iupac_name": "3-ethylpentan-3-ol", + "smiles": "CCC(O)(CC)CC", + "inchi": "InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3" + }, + "molarweight": 116.12, + "model_record": { + "m": 5.01289, + "sigma": 3.33716, + "epsilon_k": 223.02925, + "kappa_ab": 0.0004, + "epsilon_k_ab": 2448.88819, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "3321-50-4", + "name": "1,2-dicyclohexylethane", + "iupac_name": "2-cyclohexylethylcyclohexane", + "smiles": "C1CCC(CCC2CCCCC2)CC1", + "inchi": "InChI=1S/C14H26/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h13-14H,1-12H2" + }, + "molarweight": 194.203, + "model_record": { + "m": 4.77855, + "sigma": 4.03219, + "epsilon_k": 294.0877 + } + }, + { + "identifier": { + "cas": "142-92-7", + "name": "hexyl acetate", + "iupac_name": "hexyl acetate", + "smiles": "CCCCCCOC(C)=O", + "inchi": "InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3" + }, + "molarweight": 144.115, + "model_record": { + "m": 4.9882, + "sigma": 3.54206, + "epsilon_k": 237.57314, + "mu": 1.86 + } + }, + { + "identifier": { + "cas": "4516-69-2", + "name": "1,1,3-trimethylcyclopentane", + "iupac_name": "1,1,3-trimethylcyclopentane", + "smiles": "CC1CCC(C)(C)C1", + "inchi": "InChI=1S/C8H16/c1-7-4-5-8(2,3)6-7/h7H,4-6H2,1-3H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.13282, + "sigma": 3.97581, + "epsilon_k": 256.31603 + } + }, + { + "identifier": { + "cas": "76-12-0", + "name": "1,1,2,2-tetrachloro-1,2-difluoroethane [r112]", + "iupac_name": "1,1,2,2-tetrachloro-1,2-difluoroethane", + "smiles": "FC(Cl)(Cl)C(F)(Cl)Cl", + "inchi": "InChI=1S/C2Cl4F2/c3-1(4,7)2(5,6)8" + }, + "molarweight": 201.872, + "model_record": { + "m": 3.21681, + "sigma": 3.66966, + "epsilon_k": 248.97891 + } + }, + { + "identifier": { + "cas": "114000-79-2", + "name": "2,4,6-trimethyloctadecane", + "smiles": "CCCCCCCCCCCCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C21H44/c1-6-7-8-9-10-11-12-13-14-15-16-20(4)18-21(5)17-19(2)3/h19-21H,6-18H2,1-5H3" + }, + "molarweight": 296.344, + "model_record": { + "m": 10.75817, + "sigma": 3.61766, + "epsilon_k": 220.53992 + } + }, + { + "identifier": { + "cas": "123-19-3", + "name": "4-heptanone", + "iupac_name": "heptan-4-one", + "smiles": "CCCC(=O)CCC", + "inchi": "InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3" + }, + "molarweight": 114.104, + "model_record": { + "m": 3.94757, + "sigma": 3.62582, + "epsilon_k": 251.77395, + "mu": 2.5 + } + }, + { + "identifier": { + "cas": "535-77-3", + "name": "3-isopropyltoluene", + "iupac_name": "1-methyl-3-propan-2-ylbenzene", + "smiles": "Cc1cccc(C(C)C)c1", + "inchi": "InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.57105, + "sigma": 3.91576, + "epsilon_k": 286.2197 + } + }, + { + "identifier": { + "cas": "589-53-7", + "name": "4-methylheptane", + "iupac_name": "4-methylheptane", + "smiles": "CCCC(C)CCC", + "inchi": "InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.62643, + "sigma": 3.88212, + "epsilon_k": 244.25758 + } + }, + { + "identifier": { + "cas": "552-30-7", + "name": "1,2,4-benzenetricarboxylic anhydride", + "iupac_name": "1,3-dioxo-2-benzofuran-5-carboxylic acid", + "smiles": "O=C(O)c1ccc2c(c1)C(=O)OC2=O", + "inchi": "InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)" + }, + "molarweight": 192.006, + "model_record": { + "m": 2.16266, + "sigma": 4.5, + "epsilon_k": 379.38625, + "kappa_ab": 0.00328, + "epsilon_k_ab": 5000.0, + "na": 1.0, + "nb": 4.0 + } + }, + { + "identifier": { + "cas": "7784-34-1", + "name": "arsenic trichloride", + "iupac_name": "trichloroarsane", + "smiles": "Cl[As](Cl)Cl", + "inchi": "InChI=1S/AsCl3/c2-1(3)4" + }, + "molarweight": 179.828, + "model_record": { + "m": 2.91417, + "sigma": 3.40134, + "epsilon_k": 301.02485, + "mu": 1.6 + } + }, + { + "identifier": { + "cas": "25117-37-7", + "name": "5-methylheneicosane", + "iupac_name": "5-methylhenicosane", + "smiles": "CCCCCCCCCCCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C22H46/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-22(3)20-7-5-2/h22H,4-21H2,1-3H3" + }, + "molarweight": 310.36, + "model_record": { + "m": 8.82608, + "sigma": 3.9618, + "epsilon_k": 253.10523 + } + }, + { + "identifier": { + "cas": "562-49-2", + "name": "3,3-dimethylpentane", + "iupac_name": "3,3-dimethylpentane", + "smiles": "CCC(C)(C)CC", + "inchi": "InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3" + }, + "molarweight": 100.125, + "model_record": { + "m": 2.83955, + "sigma": 4.04878, + "epsilon_k": 257.23007 + } + }, + { + "identifier": { + "cas": "25117-32-2", + "name": "5-methyltetradecane", + "iupac_name": "5-methyltetradecane", + "smiles": "CCCCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C15H32/c1-4-6-8-9-10-11-12-14-15(3)13-7-5-2/h15H,4-14H2,1-3H3" + }, + "molarweight": 212.25, + "model_record": { + "m": 5.84363, + "sigma": 4.02882, + "epsilon_k": 258.55325 + } + }, + { + "identifier": { + "cas": "539-82-2", + "name": "ethyl valerate", + "iupac_name": "ethyl pentanoate", + "smiles": "CCCCC(=O)OCC", + "inchi": "InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3" + }, + "molarweight": 130.099, + "model_record": { + "m": 4.45471, + "sigma": 3.54323, + "epsilon_k": 238.21995 + } + }, + { + "identifier": { + "cas": "355-17-9", + "name": "1,1,1,2,2,3,3-heptafluoropentan-4-one", + "iupac_name": "3,3,4,4,5,5,5-heptafluoropentan-2-one", + "smiles": "CC(=O)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C5H3F7O/c1-2(13)3(6,7)4(8,9)5(10,11)12/h1H3" + }, + "molarweight": 212.007, + "model_record": { + "m": 4.49078, + "sigma": 3.41006, + "epsilon_k": 189.55245 + } + }, + { + "identifier": { + "cas": "1759-53-1", + "name": "cyclopropanecarboxylic acid", + "iupac_name": "cyclopropanecarboxylic acid", + "smiles": "O=C(O)C1CC1", + "inchi": "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)" + }, + "molarweight": 86.037, + "model_record": { + "m": 5.2811, + "sigma": 2.74919, + "epsilon_k": 251.09198, + "kappa_ab": 0.00172, + "epsilon_k_ab": 2132.13444, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "74-88-4", + "name": "methyl iodide", + "iupac_name": "iodomethane", + "smiles": "CI", + "inchi": "InChI=1S/CH3I/c1-2/h1H3" + }, + "molarweight": 141.928, + "model_record": { + "m": 1.8307, + "sigma": 3.55359, + "epsilon_k": 307.85266, + "mu": 1.62 + } + }, + { + "identifier": { + "cas": "14850-22-7", + "name": "cis-3-octene", + "iupac_name": "(z)-oct-3-ene", + "smiles": "CC/C=C\\CCCC", + "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5-" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.25207, + "sigma": 3.99479, + "epsilon_k": 263.47258 + } + }, + { + "identifier": { + "cas": "488-23-3", + "name": "1,2,3,4-tetramethylbenzene", + "iupac_name": "1,2,3,4-tetramethylbenzene", + "smiles": "Cc1ccc(C)c(C)c1C", + "inchi": "InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.67876, + "sigma": 3.83744, + "epsilon_k": 302.84898 + } + }, + { + "identifier": { + "cas": "3875-51-2", + "name": "isopropylcyclopentane", + "iupac_name": "propan-2-ylcyclopentane", + "smiles": "CC(C)C1CCCC1", + "inchi": "InChI=1S/C8H16/c1-7(2)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 2.92875, + "sigma": 4.04986, + "epsilon_k": 283.74552 + } + }, + { + "identifier": { + "cas": "18720-66-6", + "name": "6-methyl-3-heptanol", + "iupac_name": "6-methylheptan-3-ol", + "smiles": "CCC(O)CCC(C)C", + "inchi": "InChI=1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 2.51349, + "sigma": 4.5, + "epsilon_k": 334.2126, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2713.91691, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "637-92-3", + "name": "ethyl tert-butyl ether (etbe)", + "iupac_name": "2-ethoxy-2-methylpropane", + "smiles": "CCOC(C)(C)C", + "inchi": "InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.44898, + "sigma": 3.70437, + "epsilon_k": 223.19069, + "mu": 1.22 + } + }, + { + "identifier": { + "cas": "92-51-3", + "name": "bicyclohexyl", + "iupac_name": "cyclohexylcyclohexane", + "smiles": "C1CCC(C2CCCCC2)CC1", + "inchi": "InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2" + }, + "molarweight": 166.172, + "model_record": { + "m": 3.77434, + "sigma": 4.13231, + "epsilon_k": 313.68814 + } + }, + { + "identifier": { + "cas": "61868-08-4", + "name": "2,4-dimethylhexadecane", + "smiles": "CCCCCCCCCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C18H38/c1-5-6-7-8-9-10-11-12-13-14-15-18(4)16-17(2)3/h17-18H,5-16H2,1-4H3" + }, + "molarweight": 254.297, + "model_record": { + "m": 9.85593, + "sigma": 3.5461, + "epsilon_k": 217.7381 + } + }, + { + "identifier": { + "cas": "112-15-2", + "name": "diethylene glycol monoethyl ether acetate", + "iupac_name": "2-(2-ethoxyethoxy)ethyl acetate", + "smiles": "CCOCCOCCOC(C)=O", + "inchi": "InChI=1S/C8H16O4/c1-3-10-4-5-11-6-7-12-8(2)9/h3-7H2,1-2H3" + }, + "molarweight": 176.105, + "model_record": { + "m": 5.07778, + "sigma": 3.61687, + "epsilon_k": 259.75485 + } + }, + { + "identifier": { + "cas": "55000-53-8", + "name": "1,4-dimethyl-5-octylnaphthalene", + "iupac_name": "1,4-dimethyl-5-octylnaphthalene", + "smiles": "CCCCCCCCc1cccc2c(C)ccc(C)c12", + "inchi": "InChI=1S/C20H28/c1-4-5-6-7-8-9-11-18-12-10-13-19-16(2)14-15-17(3)20(18)19/h10,12-15H,4-9,11H2,1-3H3" + }, + "molarweight": 268.219, + "model_record": { + "m": 6.74693, + "sigma": 3.93047, + "epsilon_k": 300.50964 + } + }, + { + "identifier": { + "cas": "638-02-8", + "name": "2,5-dimethyl thiophene", + "iupac_name": "2,5-dimethylthiophene", + "smiles": "Cc1ccc(C)s1", + "inchi": "InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3" + }, + "molarweight": 112.035, + "model_record": { + "m": 3.0963, + "sigma": 3.68992, + "epsilon_k": 289.08392 + } + }, + { + "identifier": { + "cas": "678-18-2", + "name": "1,1,1,2,2,3,3,4,4-nonafluorohexan-5-one", + "iupac_name": "3,3,4,4,5,5,6,6,6-nonafluorohexan-2-one", + "smiles": "CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C6H3F9O/c1-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h1H3" + }, + "molarweight": 262.004, + "model_record": { + "m": 4.65057, + "sigma": 3.57439, + "epsilon_k": 196.04455 + } + }, + { + "identifier": { + "cas": "97-99-4", + "name": "tetrahydrofurfuryl alcohol", + "iupac_name": "oxolan-2-ylmethanol", + "smiles": "OCC1CCCO1", + "inchi": "InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2" + }, + "molarweight": 102.068, + "model_record": { + "m": 1.83264, + "sigma": 4.30863, + "epsilon_k": 425.29843, + "kappa_ab": 0.00034, + "epsilon_k_ab": 2622.56993, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "1708-29-8", + "name": "2,5-dihydrofuran", + "iupac_name": "2,5-dihydrofuran", + "smiles": "C1=CCOC1", + "inchi": "InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2" + }, + "molarweight": 70.042, + "model_record": { + "m": 2.86634, + "sigma": 3.23145, + "epsilon_k": 254.1119, + "mu": 1.54 + } + }, + { + "identifier": { + "cas": "6004-38-2", + "name": "tricyclo[5.2.1.0(2,6)]decane", + "iupac_name": "tricyclo[5.2.1.02,6]decane", + "smiles": "C1CC2C3CCC(C3)C2C1", + "inchi": "InChI=1S/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.72024, + "sigma": 3.78104, + "epsilon_k": 287.94753 + } + }, + { + "identifier": { + "cas": "616-45-5", + "name": "2-pyrrolidone", + "iupac_name": "pyrrolidin-2-one", + "smiles": "OC1=NCCC1", + "inchi": "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)" + }, + "molarweight": 85.053, + "model_record": { + "m": 3.84421, + "sigma": 3.07804, + "epsilon_k": 310.44804, + "kappa_ab": 0.9, + "epsilon_k_ab": 1037.8027, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "919-94-8", + "name": "ethyl tert-amyl ether", + "iupac_name": "2-ethoxy-2-methylbutane", + "smiles": "CCOC(C)(C)CC", + "inchi": "InChI=1S/C7H16O/c1-5-7(3,4)8-6-2/h5-6H2,1-4H3" + }, + "molarweight": 116.12, + "model_record": { + "m": 3.45444, + "sigma": 3.85157, + "epsilon_k": 240.98121 + } + }, + { + "identifier": { + "cas": "605-02-7", + "name": "1-phenylnaphthalene", + "iupac_name": "1-phenylnaphthalene", + "smiles": "c1ccc(-c2cccc3ccccc23)cc1", + "inchi": "InChI=1S/C16H12/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h1-12H" + }, + "molarweight": 204.094, + "model_record": { + "m": 4.67811, + "sigma": 3.87973, + "epsilon_k": 341.50457 + } + }, + { + "identifier": { + "cas": "53716-82-8", + "name": "(1s,5r)-6,8-dioxabicyclo(3.2.1)octan-4-one", + "iupac_name": "(1s,5r)-6,8-dioxabicyclo[3.2.1]octan-4-one", + "smiles": "O=C1CC[C@H]2CO[C@@H]1O2", + "inchi": "InChI=1S/C6H8O3/c7-5-2-1-4-3-8-6(5)9-4/h4,6H,1-3H2/t4-,6+/m0/s1" + }, + "molarweight": 128.047, + "model_record": { + "m": 3.66204, + "sigma": 3.42079, + "epsilon_k": 329.22522 + } + }, + { + "identifier": { + "cas": "1560-96-9", + "name": "2-methyltridecane", + "iupac_name": "2-methyltridecane", + "smiles": "CCCCCCCCCCCC(C)C", + "inchi": "InChI=1S/C14H30/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h14H,4-13H2,1-3H3" + }, + "molarweight": 198.235, + "model_record": { + "m": 5.74411, + "sigma": 3.97091, + "epsilon_k": 254.45835 + } + }, + { + "identifier": { + "cas": "25117-35-5", + "name": "5-methyloctadecane", + "iupac_name": "5-methyloctadecane", + "smiles": "CCCCCCCCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C19H40/c1-4-6-8-9-10-11-12-13-14-15-16-18-19(3)17-7-5-2/h19H,4-18H2,1-3H3" + }, + "molarweight": 268.313, + "model_record": { + "m": 6.36898, + "sigma": 4.23289, + "epsilon_k": 274.12516 + } + }, + { + "identifier": { + "cas": "100-49-2", + "name": "cyclohexylmethanol", + "iupac_name": "cyclohexylmethanol", + "smiles": "OCC1CCCCC1", + "inchi": "InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2" + }, + "molarweight": 114.104, + "model_record": { + "m": 1.99225, + "sigma": 4.5, + "epsilon_k": 360.64164, + "kappa_ab": 0.0019, + "epsilon_k_ab": 3230.87905, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "76-01-7", + "name": "pentachloroethane", + "iupac_name": "1,1,1,2,2-pentachloroethane", + "smiles": "ClC(Cl)C(Cl)(Cl)Cl", + "inchi": "InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H" + }, + "molarweight": 199.852, + "model_record": { + "m": 2.70087, + "sigma": 3.94651, + "epsilon_k": 329.71162, + "mu": 0.92 + } + }, + { + "identifier": { + "cas": "929-06-6", + "name": "diglycolamine (dga)", + "iupac_name": "2-(2-aminoethoxy)ethanol", + "smiles": "NCCOCCO", + "inchi": "InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2" + }, + "molarweight": 105.079, + "model_record": { + "m": 4.85542, + "sigma": 3.0962, + "epsilon_k": 270.97591, + "kappa_ab": 0.03137, + "epsilon_k_ab": 1052.47173, + "na": 2.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "698-87-3", + "name": "1-phenyl-2-propanol", + "iupac_name": "1-phenylpropan-2-ol", + "smiles": "CC(O)Cc1ccccc1", + "inchi": "InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3" + }, + "molarweight": 136.089, + "model_record": { + "m": 4.22894, + "sigma": 3.59632, + "epsilon_k": 290.903, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2957.40741, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "109-74-0", + "name": "butanenitrile", + "iupac_name": "butanenitrile", + "smiles": "CCCC#N", + "inchi": "InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3" + }, + "molarweight": 69.058, + "model_record": { + "m": 2.88184, + "sigma": 3.46741, + "epsilon_k": 252.19399, + "mu": 4.07 + } + }, + { + "identifier": { + "cas": "100-46-9", + "name": "alpha-aminotoluene", + "iupac_name": "phenylmethanamine", + "smiles": "NCc1ccccc1", + "inchi": "InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2" + }, + "molarweight": 107.073, + "model_record": { + "m": 1.79989, + "sigma": 4.5, + "epsilon_k": 418.10833, + "kappa_ab": 0.00625, + "epsilon_k_ab": 2088.27465, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1116-76-3", + "name": "trioctylamine", + "iupac_name": "n,n-dioctyloctan-1-amine", + "smiles": "CCCCCCCCN(CCCCCCCC)CCCCCCCC", + "inchi": "InChI=1S/C24H51N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3" + }, + "molarweight": 353.402, + "model_record": { + "m": 9.70525, + "sigma": 3.98243, + "epsilon_k": 247.57669 + } + }, + { + "identifier": { + "cas": "2016-42-4", + "name": "tetradecylamine", + "iupac_name": "tetradecan-1-amine", + "smiles": "CCCCCCCCCCCCCCN", + "inchi": "InChI=1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3" + }, + "molarweight": 213.246, + "model_record": { + "m": 6.21996, + "sigma": 3.91016, + "epsilon_k": 266.61283, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3188.34288, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "75-44-5", + "name": "phosgene", + "iupac_name": "carbonyl dichloride", + "smiles": "O=C(Cl)Cl", + "inchi": "InChI=1S/CCl2O/c2-1(3)4" + }, + "molarweight": 97.933, + "model_record": { + "m": 2.34255, + "sigma": 3.33572, + "epsilon_k": 235.74718, + "mu": 1.17 + } + }, + { + "identifier": { + "cas": "616-12-6", + "name": "trans-3-methyl-2-pentene", + "iupac_name": "(e)-3-methylpent-2-ene", + "smiles": "C/C=C(\\C)CC", + "inchi": "InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+" + }, + "molarweight": 84.094, + "model_record": { + "m": 3.14153, + "sigma": 3.65787, + "epsilon_k": 235.53289 + } + }, + { + "identifier": { + "cas": "628-92-2", + "name": "cycloheptene", + "iupac_name": "cycloheptene", + "smiles": "C1=CCCCCC1", + "inchi": "InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2" + }, + "molarweight": 96.094, + "model_record": { + "m": 2.67566, + "sigma": 3.88601, + "epsilon_k": 295.17757 + } + }, + { + "identifier": { + "cas": "2207-01-4", + "name": "cis-1,2-dimethylcyclohexane", + "iupac_name": "(1s,2r)-1,2-dimethylcyclohexane", + "smiles": "C[C@@H]1CCCC[C@@H]1C", + "inchi": "InChI=1/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8+" + }, + "molarweight": 112.125, + "model_record": { + "m": 2.70932, + "sigma": 4.12773, + "epsilon_k": 299.99157 + } + }, + { + "identifier": { + "cas": "75-83-2", + "name": "2,2-dimethylbutane", + "iupac_name": "2,2-dimethylbutane", + "smiles": "CCC(C)(C)C", + "inchi": "InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3" + }, + "molarweight": 86.11, + "model_record": { + "m": 2.65457, + "sigma": 3.9786, + "epsilon_k": 240.54294 + } + }, + { + "identifier": { + "cas": "57-55-6", + "name": "1,2-propanediol", + "iupac_name": "propane-1,2-diol", + "smiles": "CC(O)CO", + "inchi": "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" + }, + "molarweight": 76.052, + "model_record": { + "m": 3.96671, + "sigma": 2.98708, + "epsilon_k": 241.41087, + "kappa_ab": 0.103, + "epsilon_k_ab": 1467.04116, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "1076-43-3", + "name": "perdeuterobenzene", + "iupac_name": "1,2,3,4,5,6-hexadeuteriobenzene", + "smiles": "[2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H]", + "inchi": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D" + }, + "molarweight": 78.047, + "model_record": { + "m": 2.44213, + "sigma": 3.55753, + "epsilon_k": 290.5826 + } + }, + { + "identifier": { + "cas": "7364-19-4", + "name": "p-tert-butyl ethylbenzene", + "iupac_name": "1-tert-butyl-4-ethylbenzene", + "smiles": "CCc1ccc(C(C)(C)C)cc1", + "inchi": "InChI=1S/C12H18/c1-5-10-6-8-11(9-7-10)12(2,3)4/h6-9H,5H2,1-4H3" + }, + "molarweight": 162.141, + "model_record": { + "m": 4.04781, + "sigma": 4.01048, + "epsilon_k": 286.77295 + } + }, + { + "identifier": { + "cas": "542-18-7", + "name": "chlorocyclohexane", + "iupac_name": "chlorocyclohexane", + "smiles": "ClC1CCCCC1", + "inchi": "InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2" + }, + "molarweight": 118.055, + "model_record": { + "m": 2.74132, + "sigma": 3.91077, + "epsilon_k": 309.79483, + "mu": 2.24 + } + }, + { + "identifier": { + "cas": "106-73-0", + "name": "methyl heptanoate", + "iupac_name": "methyl heptanoate", + "smiles": "CCCCCCC(=O)OC", + "inchi": "InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3" + }, + "molarweight": 144.115, + "model_record": { + "m": 4.91979, + "sigma": 3.54784, + "epsilon_k": 239.95355 + } + }, + { + "identifier": { + "cas": "628-96-6", + "name": "1,2-ethanediol dinitrate", + "iupac_name": "2-nitrooxyethyl nitrate", + "smiles": "O=[N+]([O-])OCCO[N+](=O)[O-]", + "inchi": "InChI=1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2" + }, + "molarweight": 152.007, + "model_record": { + "m": 5.48695, + "sigma": 2.95302, + "epsilon_k": 250.09099, + "mu": 3.57 + } + }, + { + "identifier": { + "cas": "629-19-6", + "name": "di-n-propyl disulfide", + "iupac_name": "1-(propyldisulfanyl)propane", + "smiles": "CCCSSCCC", + "inchi": "InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3" + }, + "molarweight": 150.054, + "model_record": { + "m": 3.54984, + "sigma": 3.94756, + "epsilon_k": 300.73476, + "mu": 1.98 + } + }, + { + "identifier": { + "cas": "93-58-3", + "name": "benzoic acid methyl ester", + "iupac_name": "methyl benzoate", + "smiles": "COC(=O)c1ccccc1", + "inchi": "InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3" + }, + "molarweight": 136.052, + "model_record": { + "m": 3.91645, + "sigma": 3.54898, + "epsilon_k": 292.90915, + "mu": 1.9 + } + }, + { + "identifier": { + "cas": "6117-97-1", + "name": "4-methyldodecane", + "iupac_name": "4-methyldodecane", + "smiles": "CCCCCCCCC(C)CCC", + "inchi": "InChI=1S/C13H28/c1-4-6-7-8-9-10-12-13(3)11-5-2/h13H,4-12H2,1-3H3" + }, + "molarweight": 184.219, + "model_record": { + "m": 5.37898, + "sigma": 3.95711, + "epsilon_k": 253.2865 + } + }, + { + "identifier": { + "cas": "353-59-3", + "name": "bromochlorodifluoromethane [r12b1]", + "iupac_name": "bromo-chloro-difluoromethane", + "smiles": "FC(F)(Cl)Br", + "inchi": "InChI=1S/CBrClF2/c2-1(3,4)5" + }, + "molarweight": 163.884, + "model_record": { + "m": 2.20487, + "sigma": 3.63702, + "epsilon_k": 229.87484 + } + }, + { + "identifier": { + "cas": "78-92-2", + "name": "2-butanol", + "iupac_name": "butan-2-ol", + "smiles": "CCC(C)O", + "inchi": "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" + }, + "molarweight": 74.073, + "model_record": { + "m": 3.42397, + "sigma": 3.31208, + "epsilon_k": 230.31248, + "kappa_ab": 0.00622, + "epsilon_k_ab": 2290.34273, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "112-32-3", + "name": "formic acid octyl ester", + "iupac_name": "octyl formate", + "smiles": "CCCCCCCCOC=O", + "inchi": "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3" + }, + "molarweight": 158.131, + "model_record": { + "m": 5.05811, + "sigma": 3.64662, + "epsilon_k": 249.70825 + } + }, + { + "identifier": { + "cas": "1192-18-3", + "name": "cis-1,2-dimethylcyclopentane", + "iupac_name": "(1s,2r)-1,2-dimethylcyclopentane", + "smiles": "C[C@@H]1CCC[C@@H]1C", + "inchi": "InChI=1/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7+" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.835, + "sigma": 3.89896, + "epsilon_k": 271.39519 + } + }, + { + "identifier": { + "cas": "128-37-0", + "name": "2,6-di-tert.butyl-4-methylphenol", + "iupac_name": "2,6-ditert-butyl-4-methylphenol", + "smiles": "Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1", + "inchi": "InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3" + }, + "molarweight": 220.183, + "model_record": { + "m": 3.76611, + "sigma": 4.5, + "epsilon_k": 316.13126, + "kappa_ab": 0.00864, + "epsilon_k_ab": 2360.55561, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "112-31-2", + "name": "n-decanal", + "iupac_name": "decanal", + "smiles": "CCCCCCCCCC=O", + "inchi": "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3" + }, + "molarweight": 156.151, + "model_record": { + "m": 5.17808, + "sigma": 3.6812, + "epsilon_k": 255.52727 + } + }, + { + "identifier": { + "cas": "1789-58-8", + "name": "ethyl-dichloro-silane", + "iupac_name": "dichloro-ethylsilane", + "smiles": "CC[SiH](Cl)Cl", + "inchi": "InChI=1S/C2H6Cl2Si/c1-2-5(3)4/h5H,2H2,1H3" + }, + "molarweight": 127.962, + "model_record": { + "m": 2.58638, + "sigma": 3.89478, + "epsilon_k": 268.41885 + } + }, + { + "identifier": { + "cas": "141-63-9", + "name": "dodecamethylpentasiloxane", + "iupac_name": "bis[[dimethyl(trimethylsilyloxy)silyl]oxy]-dimethylsilane", + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", + "inchi": "InChI=1S/C12H36O4Si5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1-12H3" + }, + "molarweight": 384.146, + "model_record": { + "m": 6.73076, + "sigma": 4.4374, + "epsilon_k": 218.08777 + } + }, + { + "identifier": { + "cas": "75-72-9", + "name": "chlorotrifluoromethane [r13]", + "iupac_name": "chloro(trifluoro)methane", + "smiles": "FC(F)(F)Cl", + "inchi": "InChI=1S/CClF3/c2-1(3,4)5" + }, + "molarweight": 103.964, + "model_record": { + "m": 2.17546, + "sigma": 3.3847, + "epsilon_k": 163.02242 + } + }, + { + "identifier": { + "cas": "1120-48-5", + "name": "dioctylamine", + "iupac_name": "n-octyloctan-1-amine", + "smiles": "CCCCCCCCNCCCCCCCC", + "inchi": "InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3" + }, + "molarweight": 241.277, + "model_record": { + "m": 5.59389, + "sigma": 4.25288, + "epsilon_k": 254.23474, + "kappa_ab": 0.2617, + "epsilon_k_ab": 2062.82318, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "2459-09-8", + "name": "4-pyridinecarboxylic acid, methyl ester", + "iupac_name": "methyl pyridine-4-carboxylate", + "smiles": "COC(=O)c1ccncc1", + "inchi": "InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3" + }, + "molarweight": 137.048, + "model_record": { + "m": 4.16233, + "sigma": 3.41234, + "epsilon_k": 293.20627 + } + }, + { + "identifier": { + "cas": "505-22-6", + "name": "1,3-dioxane", + "iupac_name": "1,3-dioxane", + "smiles": "C1COCOC1", + "inchi": "InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2" + }, + "molarweight": 88.052, + "model_record": { + "m": 2.54632, + "sigma": 3.57448, + "epsilon_k": 299.98979, + "mu": 2.06 + } + }, + { + "identifier": { + "cas": "594-70-7", + "name": "2-methyl-2-nitropropane", + "iupac_name": "2-methyl-2-nitropropane", + "smiles": "CC(C)(C)[N+](=O)[O-]", + "inchi": "InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3" + }, + "molarweight": 103.063, + "model_record": { + "m": 2.77987, + "sigma": 3.75583, + "epsilon_k": 278.53109, + "mu": 3.71 + } + }, + { + "identifier": { + "cas": "623-37-0", + "name": "3-hexanol", + "iupac_name": "hexan-3-ol", + "smiles": "CCCC(O)CC", + "inchi": "InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.15455, + "sigma": 3.81224, + "epsilon_k": 262.53841, + "kappa_ab": 0.00241, + "epsilon_k_ab": 2651.25773, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "628-73-9", + "name": "hexanenitrile", + "iupac_name": "hexanenitrile", + "smiles": "CCCCCC#N", + "inchi": "InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3" + }, + "molarweight": 97.089, + "model_record": { + "m": 3.19805, + "sigma": 3.74427, + "epsilon_k": 291.06524, + "mu": 3.5 + } + }, + { + "identifier": { + "cas": "91-10-1", + "name": "2,6-dimethoxyphenol", + "iupac_name": "2,6-dimethoxyphenol", + "smiles": "COc1cccc(OC)c1O", + "inchi": "InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3" + }, + "molarweight": 154.063, + "model_record": { + "m": 2.2492, + "sigma": 4.44988, + "epsilon_k": 399.51861, + "kappa_ab": 0.00055, + "epsilon_k_ab": 3481.43628, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "110-27-0", + "name": "tetradecanoic acid isopropyl ester", + "iupac_name": "propan-2-yl tetradecanoate", + "smiles": "CCCCCCCCCCCCCC(=O)OC(C)C", + "inchi": "InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3" + }, + "molarweight": 270.256, + "model_record": { + "m": 6.38087, + "sigma": 4.13185, + "epsilon_k": 275.85202 + } + }, + { + "identifier": { + "cas": "767-58-8", + "name": "1-methylindan", + "iupac_name": "1-methyl-2,3-dihydro-1h-indene", + "smiles": "CC1CCc2ccccc21", + "inchi": "InChI=1S/C10H12/c1-8-6-7-9-4-2-3-5-10(8)9/h2-5,8H,6-7H2,1H3" + }, + "molarweight": 132.094, + "model_record": { + "m": 3.02652, + "sigma": 4.02584, + "epsilon_k": 327.72511 + } + }, + { + "identifier": { + "cas": "7133-46-2", + "name": "dicyclohexyl sulfide", + "iupac_name": "cyclohexylsulfanylcyclohexane", + "smiles": "C1CCC(SC2CCCCC2)CC1", + "inchi": "InChI=1S/C12H22S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-12H,1-10H2" + }, + "molarweight": 198.144, + "model_record": { + "m": 4.22194, + "sigma": 4.11056, + "epsilon_k": 323.15938 + } + }, + { + "identifier": { + "cas": "6294-31-1", + "name": "dihexyl sulfide", + "iupac_name": "1-hexylsulfanylhexane", + "smiles": "CCCCCCSCCCCCC", + "inchi": "InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3" + }, + "molarweight": 202.176, + "model_record": { + "m": 5.81289, + "sigma": 3.86146, + "epsilon_k": 263.71683 + } + }, + { + "identifier": { + "cas": "25117-30-0", + "name": "4-methyldocosane", + "iupac_name": "4-methyldocosane", + "smiles": "CCCCCCCCCCCCCCCCCCC(C)CCC", + "inchi": "InChI=1S/C23H48/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23(3)21-5-2/h23H,4-22H2,1-3H3" + }, + "molarweight": 324.376, + "model_record": { + "m": 9.24895, + "sigma": 3.95643, + "epsilon_k": 252.43422 + } + }, + { + "identifier": { + "cas": "625-60-5", + "name": "ethyl thioacetate", + "iupac_name": "s-ethyl ethanethioate", + "smiles": "CCSC(C)=O", + "inchi": "InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3" + }, + "molarweight": 104.03, + "model_record": { + "m": 2.93082, + "sigma": 3.65805, + "epsilon_k": 283.07672 + } + }, + { + "identifier": { + "cas": "352-32-9", + "name": "4-fluorotoluene", + "iupac_name": "1-fluoro-4-methylbenzene", + "smiles": "Cc1ccc(F)cc1", + "inchi": "InChI=1S/C7H7F/c1-6-2-4-7(8)5-3-6/h2-5H,1H3" + }, + "molarweight": 110.053, + "model_record": { + "m": 2.9496, + "sigma": 3.6922, + "epsilon_k": 279.87774, + "mu": 2.0 + } + }, + { + "identifier": { + "cas": "90-13-1", + "name": "1-chloronaphthalene", + "iupac_name": "1-chloronaphthalene", + "smiles": "Clc1cccc2ccccc12", + "inchi": "InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" + }, + "molarweight": 162.024, + "model_record": { + "m": 3.45738, + "sigma": 3.85248, + "epsilon_k": 353.49793, + "mu": 1.33 + } + }, + { + "identifier": { + "cas": "60-34-4", + "name": "methylhydrazine", + "iupac_name": "methylhydrazine", + "smiles": "CNN", + "inchi": "InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3" + }, + "molarweight": 46.053, + "model_record": { + "m": 3.78991, + "sigma": 2.62933, + "epsilon_k": 241.97325, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "7154-79-2", + "name": "2,2,3,3-tetramethylpentane", + "iupac_name": "2,2,3,3-tetramethylpentane", + "smiles": "CCC(C)(C)C(C)(C)C", + "inchi": "InChI=1S/C9H20/c1-7-9(5,6)8(2,3)4/h7H2,1-6H3" + }, + "molarweight": 128.157, + "model_record": { + "m": 3.17527, + "sigma": 4.15862, + "epsilon_k": 276.93581 + } + }, + { + "identifier": { + "cas": "1120-36-1", + "name": "1-tetradecene", + "iupac_name": "tetradec-1-ene", + "smiles": "C=CCCCCCCCCCCCC", + "inchi": "InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3" + }, + "molarweight": 196.219, + "model_record": { + "m": 5.93901, + "sigma": 3.89298, + "epsilon_k": 252.10922 + } + }, + { + "identifier": { + "cas": "123-29-5", + "name": "nonanoic acid ethyl ester", + "iupac_name": "ethyl nonanoate", + "smiles": "CCCCCCCCC(=O)OCC", + "inchi": "InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3" + }, + "molarweight": 186.162, + "model_record": { + "m": 5.75006, + "sigma": 3.71489, + "epsilon_k": 246.84461 + } + }, + { + "identifier": { + "cas": "593-60-2", + "name": "vinyl bromide", + "iupac_name": "bromoethene", + "smiles": "C=CBr", + "inchi": "InChI=1S/C2H3Br/c1-2-3/h2H,1H2" + }, + "molarweight": 105.942, + "model_record": { + "m": 1.55373, + "sigma": 3.86848, + "epsilon_k": 307.67039, + "mu": 1.42 + } + }, + { + "identifier": { + "cas": "75-03-6", + "name": "ethyl iodide", + "iupac_name": "iodoethane", + "smiles": "CCI", + "inchi": "InChI=1S/C2H5I/c1-2-3/h2H2,1H3" + }, + "molarweight": 155.944, + "model_record": { + "m": 1.94206, + "sigma": 3.82267, + "epsilon_k": 319.63872, + "mu": 1.91 + } + }, + { + "identifier": { + "cas": "62781-99-1", + "name": "cyclopentyl formate", + "iupac_name": "cyclopentyl formate", + "smiles": "O=COC1CCCC1", + "inchi": "InChI=1S/C6H10O2/c7-5-8-6-3-1-2-4-6/h5-6H,1-4H2" + }, + "molarweight": 114.068, + "model_record": { + "m": 3.50078, + "sigma": 3.52972, + "epsilon_k": 272.40023 + } + }, + { + "identifier": { + "cas": "79-24-3", + "name": "nitroethane", + "iupac_name": "1-nitroethane", + "smiles": "CC[N+](=O)[O-]", + "inchi": "InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3" + }, + "molarweight": 75.032, + "model_record": { + "m": 2.80936, + "sigma": 3.27449, + "epsilon_k": 259.86924, + "mu": 3.65 + } + }, + { + "identifier": { + "cas": "1530-05-8", + "name": "1,1-diphenylheptane", + "iupac_name": "1-phenylheptylbenzene", + "smiles": "CCCCCCC(c1ccccc1)c1ccccc1", + "inchi": "InChI=1S/C19H24/c1-2-3-4-11-16-19(17-12-7-5-8-13-17)18-14-9-6-10-15-18/h5-10,12-15,19H,2-4,11,16H2,1H3" + }, + "molarweight": 252.188, + "model_record": { + "m": 7.41801, + "sigma": 3.69684, + "epsilon_k": 263.6466 + } + }, + { + "identifier": { + "cas": "6303-88-4", + "name": "2,3,4,9-tetrahydro-9-methyl-1h-carbazole", + "iupac_name": "9-methyl-1,2,3,4-tetrahydrocarbazole", + "smiles": "Cn1c2c(c3ccccc31)CCCC2", + "inchi": "InChI=1S/C13H15N/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2,4,6,8H,3,5,7,9H2,1H3" + }, + "molarweight": 185.12, + "model_record": { + "m": 4.46014, + "sigma": 3.8373, + "epsilon_k": 350.86129 + } + }, + { + "identifier": { + "cas": "1590-87-0", + "name": "disilane", + "smiles": "[SiH3][SiH3]", + "inchi": "InChI=1S/H6Si2/c1-2/h1-2H3" + }, + "molarweight": 62.001, + "model_record": { + "m": 1.56359, + "sigma": 3.97081, + "epsilon_k": 273.14834 + } + }, + { + "identifier": { + "cas": "2909-38-8", + "name": "3-chlorophenylisocyanate", + "iupac_name": "1-chloro-3-isocyanatobenzene", + "smiles": "O=C=Nc1cccc(Cl)c1", + "inchi": "InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H" + }, + "molarweight": 152.998, + "model_record": { + "m": 3.43927, + "sigma": 3.67337, + "epsilon_k": 320.61662 + } + }, + { + "identifier": { + "cas": "104-87-0", + "name": "4-methylbenzaldehyde", + "iupac_name": "4-methylbenzaldehyde", + "smiles": "Cc1ccc(C=O)cc1", + "inchi": "InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3" + }, + "molarweight": 120.058, + "model_record": { + "m": 3.44565, + "sigma": 3.66099, + "epsilon_k": 312.90201, + "mu": 3.39 + } + }, + { + "identifier": { + "cas": "91-20-3", + "name": "naphthalene", + "iupac_name": "naphthalene", + "smiles": "c1ccc2ccccc2c1", + "inchi": "InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H" + }, + "molarweight": 128.063, + "model_record": { + "m": 2.99317, + "sigma": 3.91168, + "epsilon_k": 354.54358 + } + }, + { + "identifier": { + "cas": "75-97-8", + "name": "3,3-dimethyl-2-butanone", + "iupac_name": "3,3-dimethylbutan-2-one", + "smiles": "CC(=O)C(C)(C)C", + "inchi": "InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3" + }, + "molarweight": 100.089, + "model_record": { + "m": 2.77804, + "sigma": 3.85444, + "epsilon_k": 275.08923, + "mu": 2.75 + } + }, + { + "identifier": { + "cas": "13465-77-5", + "name": "hexachlorodisilane", + "iupac_name": "trichloro(trichlorosilyl)silane", + "smiles": "Cl[Si](Cl)(Cl)[Si](Cl)(Cl)Cl", + "inchi": "InChI=1S/Cl6Si2/c1-7(2,3)8(4,5)6" + }, + "molarweight": 265.767, + "model_record": { + "m": 3.54771, + "sigma": 4.02088, + "epsilon_k": 266.48721 + } + }, + { + "identifier": { + "cas": "26730-12-1", + "name": "4-methyltridecane", + "iupac_name": "4-methyltridecane", + "smiles": "CCCCCCCCCC(C)CCC", + "inchi": "InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3" + }, + "molarweight": 198.235, + "model_record": { + "m": 5.53, + "sigma": 4.01651, + "epsilon_k": 258.37183 + } + }, + { + "identifier": { + "cas": "98-01-1", + "name": "furfural", + "iupac_name": "furan-2-carbaldehyde", + "smiles": "O=Cc1ccco1", + "inchi": "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H" + }, + "molarweight": 96.021, + "model_record": { + "m": 3.53014, + "sigma": 3.19693, + "epsilon_k": 278.39147, + "mu": 3.36 + } + }, + { + "identifier": { + "cas": "818-38-2", + "name": "diethyl glutarate", + "iupac_name": "diethyl pentanedioate", + "smiles": "CCOC(=O)CCCC(=O)OCC", + "inchi": "InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3" + }, + "molarweight": 188.105, + "model_record": { + "m": 5.94805, + "sigma": 3.49247, + "epsilon_k": 251.72235 + } + }, + { + "identifier": { + "cas": "354-34-7", + "name": "trifluoroacetyl fluoride", + "iupac_name": "2,2,2-trifluoroacetyl fluoride", + "smiles": "O=C(F)C(F)(F)F", + "inchi": "InChI=1S/C2F4O/c3-1(7)2(4,5)6" + }, + "molarweight": 115.989, + "model_record": { + "m": 3.76345, + "sigma": 2.87039, + "epsilon_k": 134.60067 + } + }, + { + "identifier": { + "cas": "3938-95-2", + "name": "2,2-dimethylpropanoic acid ethyl ester", + "iupac_name": "ethyl 2,2-dimethylpropanoate", + "smiles": "CCOC(=O)C(C)(C)C", + "inchi": "InChI=1S/C7H14O2/c1-5-9-6(8)7(2,3)4/h5H2,1-4H3" + }, + "molarweight": 130.099, + "model_record": { + "m": 4.02709, + "sigma": 3.66423, + "epsilon_k": 233.1494 + } + }, + { + "identifier": { + "cas": "1066-35-9", + "name": "dimethylchloro silane", + "iupac_name": "chloro-dimethylsilane", + "smiles": "C[SiH](C)Cl", + "inchi": "InChI=1S/C2H7ClSi/c1-4(2)3/h4H,1-2H3" + }, + "molarweight": 94.001, + "model_record": { + "m": 2.2686, + "sigma": 3.91545, + "epsilon_k": 254.88857, + "mu": 1.28 + } + }, + { + "identifier": { + "cas": "156-43-4", + "name": "p-phenetidine", + "iupac_name": "4-ethoxyaniline", + "smiles": "CCOc1ccc(N)cc1", + "inchi": "InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3" + }, + "molarweight": 137.084, + "model_record": { + "m": 2.1675, + "sigma": 4.5, + "epsilon_k": 423.60162, + "kappa_ab": 0.00285, + "epsilon_k_ab": 2506.43577, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "111-49-9", + "name": "hexamethylene imine", + "iupac_name": "azepane", + "smiles": "C1CCCNCC1", + "inchi": "InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2" + }, + "molarweight": 99.105, + "model_record": { + "m": 3.52036, + "sigma": 3.43894, + "epsilon_k": 176.40836, + "kappa_ab": 0.9, + "epsilon_k_ab": 1997.12363, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "116-14-3", + "name": "tetrafluoroethylene", + "iupac_name": "1,1,2,2-tetrafluoroethene", + "smiles": "FC(F)=C(F)F", + "inchi": "InChI=1S/C2F4/c3-1(4)2(5)6" + }, + "molarweight": 99.994, + "model_record": { + "m": 2.72021, + "sigma": 3.08073, + "epsilon_k": 148.86756 + } + }, + { + "identifier": { + "cas": "622-40-2", + "name": "4-(2-hxdroxyethyl)morpholine", + "iupac_name": "2-morpholin-4-ylethanol", + "smiles": "OCCN1CCOCC1", + "inchi": "InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2" + }, + "molarweight": 131.095, + "model_record": { + "m": 2.27045, + "sigma": 4.34494, + "epsilon_k": 415.12607, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3059.49288, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "616-38-6", + "name": "carbonic acid dimethyl ester", + "iupac_name": "dimethyl carbonate", + "smiles": "COC(=O)OC", + "inchi": "InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3" + }, + "molarweight": 90.032, + "model_record": { + "m": 3.26747, + "sigma": 3.23875, + "epsilon_k": 253.77584, + "mu": 0.9 + } + }, + { + "identifier": { + "cas": "109-89-7", + "name": "n,n-diethylamine", + "iupac_name": "n-ethylethanamine", + "smiles": "CCNCC", + "inchi": "InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3" + }, + "molarweight": 73.089, + "model_record": { + "m": 2.98824, + "sigma": 3.5416, + "epsilon_k": 232.35374, + "kappa_ab": 0.01197, + "epsilon_k_ab": 875.08525, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "110-67-8", + "name": "3-methoxy propionitrile", + "iupac_name": "3-methoxypropanenitrile", + "smiles": "COCCC#N", + "inchi": "InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3" + }, + "molarweight": 85.053, + "model_record": { + "m": 3.19236, + "sigma": 3.41239, + "epsilon_k": 313.12197 + } + }, + { + "identifier": { + "cas": "105-08-8", + "name": "1,4-cyclohexanedimethanol, cis/trans mixture", + "iupac_name": "[4-(hydroxymethyl)cyclohexyl]methanol", + "smiles": "OCC1CCC(CO)CC1", + "inchi": "InChI=1S/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2" + }, + "molarweight": 144.115, + "model_record": { + "m": 3.33179, + "sigma": 3.98245, + "epsilon_k": 330.70168, + "kappa_ab": 0.01898, + "epsilon_k_ab": 2133.57131, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "108-90-7", + "name": "chlorobenzene", + "iupac_name": "chlorobenzene", + "smiles": "Clc1ccccc1", + "inchi": "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 112.008, + "model_record": { + "m": 2.65893, + "sigma": 3.74859, + "epsilon_k": 312.77973, + "mu": 1.69 + } + }, + { + "identifier": { + "cas": "2652-13-3", + "name": "icosamethylnonasiloxane", + "iupac_name": "bis[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy]-dimethylsilane", + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", + "inchi": "InChI=1S/C20H60O8Si9/c1-29(2,3)21-31(7,8)23-33(11,12)25-35(15,16)27-37(19,20)28-36(17,18)26-34(13,14)24-32(9,10)22-30(4,5)6/h1-20H3" + }, + "molarweight": 680.221, + "model_record": { + "m": 15.94476, + "sigma": 3.9243, + "epsilon_k": 182.30841 + } + }, + { + "identifier": { + "cas": "352-70-5", + "name": "3-fluorotoluene", + "iupac_name": "1-fluoro-3-methylbenzene", + "smiles": "Cc1cccc(F)c1", + "inchi": "InChI=1S/C7H7F/c1-6-3-2-4-7(8)5-6/h2-5H,1H3" + }, + "molarweight": 110.053, + "model_record": { + "m": 2.93306, + "sigma": 3.69794, + "epsilon_k": 280.66481, + "mu": 1.86 + } + }, + { + "identifier": { + "cas": "100-51-6", + "name": "benzyl alcohol", + "iupac_name": "phenylmethanol", + "smiles": "OCc1ccccc1", + "inchi": "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" + }, + "molarweight": 108.058, + "model_record": { + "m": 1.7318, + "sigma": 4.5, + "epsilon_k": 433.09088, + "kappa_ab": 0.00222, + "epsilon_k_ab": 3018.90586, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "335-44-4", + "name": "2,2,3-trichloroheptafluorobutane", + "iupac_name": "2,2,3-trichloro-1,1,1,3,4,4,4-heptafluorobutane", + "smiles": "FC(F)(F)C(F)(Cl)C(Cl)(Cl)C(F)(F)F", + "inchi": "InChI=1S/C4Cl3F7/c5-1(6,3(9,10)11)2(7,8)4(12,13)14" + }, + "molarweight": 285.895, + "model_record": { + "m": 3.76296, + "sigma": 3.81802, + "epsilon_k": 226.01016 + } + }, + { + "identifier": { + "cas": "75-91-2", + "name": "tert.butyl hydroperoxide", + "iupac_name": "2-hydroperoxy-2-methylpropane", + "smiles": "CC(C)(C)OO", + "inchi": "InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3" + }, + "molarweight": 90.068, + "model_record": { + "m": 1.79257, + "sigma": 4.35475, + "epsilon_k": 397.68764, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2190.20514, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "589-35-5", + "name": "3-methyl-1-pentanol", + "iupac_name": "3-methylpentan-1-ol", + "smiles": "CCC(C)CCO", + "inchi": "InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 2.53817, + "sigma": 4.13056, + "epsilon_k": 309.18717, + "kappa_ab": 0.00113, + "epsilon_k_ab": 2982.945, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "141-78-6", + "name": "ethyl acetate", + "iupac_name": "ethyl acetate", + "smiles": "CCOC(C)=O", + "inchi": "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" + }, + "molarweight": 88.052, + "model_record": { + "m": 3.60057, + "sigma": 3.27103, + "epsilon_k": 227.01764, + "mu": 1.78 + } + }, + { + "identifier": { + "cas": "1560-86-7", + "name": "2-methylnonadecane", + "iupac_name": "2-methylnonadecane", + "smiles": "CCCCCCCCCCCCCCCCCC(C)C", + "inchi": "InChI=1S/C20H42/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h20H,4-19H2,1-3H3" + }, + "molarweight": 282.329, + "model_record": { + "m": 9.10968, + "sigma": 3.79612, + "epsilon_k": 241.15787 + } + }, + { + "identifier": { + "cas": "75-09-2", + "name": "dichloromethane", + "iupac_name": "dichloromethane", + "smiles": "ClCCl", + "inchi": "InChI=1S/CH2Cl2/c2-1-3/h1H2" + }, + "molarweight": 83.953, + "model_record": { + "m": 2.47659, + "sigma": 3.20164, + "epsilon_k": 255.82129, + "mu": 1.6 + } + }, + { + "identifier": { + "cas": "10544-72-6", + "name": "dinitrogen tetroxide", + "smiles": "O=[N+]([O-])[N+](=O)[O-]", + "inchi": "InChI=1S/N2O4/c3-1(4)2(5)6" + }, + "molarweight": 91.986, + "model_record": { + "m": 7.5424, + "sigma": 2.08934, + "epsilon_k": 138.43415 + } + }, + { + "identifier": { + "cas": "1638-26-2", + "name": "1,1-dimethylcyclopentane", + "iupac_name": "1,1-dimethylcyclopentane", + "smiles": "CC1(C)CCCC1", + "inchi": "InChI=1S/C7H14/c1-7(2)5-3-4-6-7/h3-6H2,1-2H3" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.86006, + "sigma": 3.90156, + "epsilon_k": 260.39951 + } + }, + { + "identifier": { + "cas": "592-50-7", + "name": "1-fluoropentane", + "iupac_name": "1-fluoropentane", + "smiles": "CCCCCF", + "inchi": "InChI=1S/C5H11F/c1-2-3-4-5-6/h2-5H2,1H3" + }, + "molarweight": 90.084, + "model_record": { + "m": 3.23094, + "sigma": 3.54826, + "epsilon_k": 229.49754 + } + }, + { + "identifier": { + "cas": "91-62-3", + "name": "6-methylquinoline", + "iupac_name": "6-methylquinoline", + "smiles": "Cc1ccc2ncccc2c1", + "inchi": "InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3" + }, + "molarweight": 143.073, + "model_record": { + "m": 3.87924, + "sigma": 3.68119, + "epsilon_k": 332.92203 + } + }, + { + "identifier": { + "cas": "513-35-9", + "name": "2-methyl-2-butene", + "iupac_name": "2-methylbut-2-ene", + "smiles": "CC=C(C)C", + "inchi": "InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3" + }, + "molarweight": 70.078, + "model_record": { + "m": 2.62219, + "sigma": 3.69452, + "epsilon_k": 238.72745 + } + }, + { + "identifier": { + "cas": "112-70-9", + "name": "n-tridecanol", + "iupac_name": "tridecan-1-ol", + "smiles": "CCCCCCCCCCCCCO", + "inchi": "InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3" + }, + "molarweight": 200.214, + "model_record": { + "m": 5.72325, + "sigma": 3.95845, + "epsilon_k": 268.69115, + "kappa_ab": 0.00192, + "epsilon_k_ab": 2999.62581, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "78-96-6", + "name": "isopropanolamine", + "iupac_name": "1-aminopropan-2-ol", + "smiles": "CC(O)CN", + "inchi": "InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3" + }, + "molarweight": 75.068, + "model_record": { + "m": 1.35246, + "sigma": 4.5, + "epsilon_k": 389.00281, + "kappa_ab": 0.00551, + "epsilon_k_ab": 2032.33118, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "75-94-5", + "name": "trichlorovinylsilane", + "iupac_name": "trichloro(ethenyl)silane", + "smiles": "C=C[Si](Cl)(Cl)Cl", + "inchi": "InChI=1S/C2H3Cl3Si/c1-2-6(3,4)5/h2H,1H2" + }, + "molarweight": 159.907, + "model_record": { + "m": 2.67195, + "sigma": 3.97091, + "epsilon_k": 271.64431, + "mu": 2.04 + } + }, + { + "identifier": { + "cas": "7719-09-7", + "name": "thionyl chloride", + "iupac_name": "thionyl dichloride", + "smiles": "O=S(Cl)Cl", + "inchi": "InChI=1S/Cl2OS/c1-4(2)3" + }, + "molarweight": 117.905, + "model_record": { + "m": 1.94465, + "sigma": 3.68776, + "epsilon_k": 330.24619, + "mu": 1.45 + } + }, + { + "identifier": { + "cas": "61868-10-8", + "name": "2,4-dimethyloctadecane", + "smiles": "CCCCCCCCCCCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C20H42/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(4)18-19(2)3/h19-20H,5-18H2,1-4H3" + }, + "molarweight": 282.329, + "model_record": { + "m": 11.88222, + "sigma": 3.43628, + "epsilon_k": 210.48195 + } + }, + { + "identifier": { + "cas": "93-89-0", + "name": "ethyl benzoate", + "iupac_name": "ethyl benzoate", + "smiles": "CCOC(=O)c1ccccc1", + "inchi": "InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" + }, + "molarweight": 150.068, + "model_record": { + "m": 4.24995, + "sigma": 3.61026, + "epsilon_k": 286.36288, + "mu": 1.9 + } + }, + { + "identifier": { + "cas": "108-98-5", + "name": "benzenethiol", + "iupac_name": "benzenethiol", + "smiles": "Sc1ccccc1", + "inchi": "InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H" + }, + "molarweight": 110.019, + "model_record": { + "m": 2.48712, + "sigma": 3.90272, + "epsilon_k": 347.6038, + "kappa_ab": 0.02456, + "epsilon_k_ab": 1214.9047, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "29118-24-9", + "name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", + "iupac_name": "(e)-1,3,3,3-tetrafluoroprop-1-ene", + "smiles": "F/C=C/C(F)(F)F", + "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+" + }, + "molarweight": 114.009, + "model_record": { + "m": 3.20055, + "sigma": 3.20351, + "epsilon_k": 174.59547 + } + }, + { + "identifier": { + "cas": "103-69-5", + "name": "n-ethylaniline", + "iupac_name": "n-ethylaniline", + "smiles": "CCNc1ccccc1", + "inchi": "InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3" + }, + "molarweight": 121.089, + "model_record": { + "m": 4.02668, + "sigma": 3.53371, + "epsilon_k": 292.38472, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2703.6272, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "502-41-0", + "name": "cycloheptanol", + "iupac_name": "cycloheptanol", + "smiles": "OC1CCCCCC1", + "inchi": "InChI=1S/C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2" + }, + "molarweight": 114.104, + "model_record": { + "m": 6.45328, + "sigma": 2.91623, + "epsilon_k": 224.25293, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2450.38688, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "79-46-9", + "name": "2-nitropropane", + "iupac_name": "2-nitropropane", + "smiles": "CC(C)[N+](=O)[O-]", + "inchi": "InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3" + }, + "molarweight": 89.048, + "model_record": { + "m": 2.8167, + "sigma": 3.52614, + "epsilon_k": 268.14211, + "mu": 3.73 + } + }, + { + "identifier": { + "cas": "4292-92-6", + "name": "n-pentylcyclohexane", + "iupac_name": "pentylcyclohexane", + "smiles": "CCCCCC1CCCCC1", + "inchi": "InChI=1S/C11H22/c1-2-3-5-8-11-9-6-4-7-10-11/h11H,2-10H2,1H3" + }, + "molarweight": 154.172, + "model_record": { + "m": 4.06101, + "sigma": 4.02502, + "epsilon_k": 280.19763 + } + }, + { + "identifier": { + "cas": "1453-24-3", + "name": "1-ethylcyclohexene", + "iupac_name": "1-ethylcyclohexene", + "smiles": "CCC1=CCCCC1", + "inchi": "InChI=1S/C8H14/c1-2-8-6-4-3-5-7-8/h6H,2-5,7H2,1H3" + }, + "molarweight": 110.11, + "model_record": { + "m": 3.47909, + "sigma": 3.72671, + "epsilon_k": 267.1758 + } + }, + { + "identifier": { + "cas": "624-29-3", + "name": "cis-1,4-dimethyl cyclohexane", + "iupac_name": "1,4-dimethylcyclohexane", + "smiles": "C[C@H]1CC[C@@H](C)CC1", + "inchi": "InChI=1/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8+" + }, + "molarweight": 112.125, + "model_record": { + "m": 2.75019, + "sigma": 4.15108, + "epsilon_k": 292.22771 + } + }, + { + "identifier": { + "cas": "599-64-4", + "name": "p-cumylphenol", + "iupac_name": "4-(2-phenylpropan-2-yl)phenol", + "smiles": "CC(C)(c1ccccc1)c1ccc(O)cc1", + "inchi": "InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3" + }, + "molarweight": 212.12, + "model_record": { + "m": 3.29875, + "sigma": 4.5, + "epsilon_k": 361.97711, + "kappa_ab": 0.02678, + "epsilon_k_ab": 3004.10076, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1717-00-6", + "name": "1,1-dichloro-1-fluoroethane [r141b]", + "iupac_name": "1,1-dichloro-1-fluoroethane", + "smiles": "CC(F)(Cl)Cl", + "inchi": "InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3" + }, + "molarweight": 115.96, + "model_record": { + "m": 2.45672, + "sigma": 3.62357, + "epsilon_k": 239.60133, + "mu": 2.014 + } + }, + { + "identifier": { + "cas": "7783-07-5", + "name": "selenium hydride", + "iupac_name": "selane", + "smiles": "[SeH2]", + "inchi": "InChI=1S/H2Se/h1H2" + }, + "molarweight": 81.932, + "model_record": { + "m": 1.56213, + "sigma": 3.24268, + "epsilon_k": 258.38669 + } + }, + { + "identifier": { + "cas": "75-46-7", + "name": "fluoroform [r23]", + "iupac_name": "fluoroform", + "smiles": "FC(F)F", + "inchi": "InChI=1S/CHF3/c2-1(3)4/h1H" + }, + "molarweight": 70.003, + "model_record": { + "m": 2.56037, + "sigma": 2.85953, + "epsilon_k": 141.05474, + "mu": 1.65 + } + }, + { + "identifier": { + "cas": "123-62-6", + "name": "propionic anhydride", + "iupac_name": "propanoyl propanoate", + "smiles": "CCC(=O)OC(=O)CC", + "inchi": "InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3" + }, + "molarweight": 130.063, + "model_record": { + "m": 4.45131, + "sigma": 3.39969, + "epsilon_k": 250.35148, + "mu": 3.3 + } + }, + { + "identifier": { + "cas": "108-64-5", + "name": "ethyl isovalerate", + "iupac_name": "ethyl 3-methylbutanoate", + "smiles": "CCOC(=O)CC(C)C", + "inchi": "InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3" + }, + "molarweight": 130.099, + "model_record": { + "m": 4.38421, + "sigma": 3.56216, + "epsilon_k": 232.56613, + "mu": 1.97 + } + }, + { + "identifier": { + "cas": "98-06-6", + "name": "tert-butylbenzene", + "iupac_name": "tert-butylbenzene", + "smiles": "CC(C)(C)c1ccccc1", + "inchi": "InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.54993, + "sigma": 3.91102, + "epsilon_k": 282.96496 + } + }, + { + "identifier": { + "cas": "624-48-6", + "name": "dimethylmaleate", + "iupac_name": "dimethyl (z)-but-2-enedioate", + "smiles": "COC(=O)/C=C\\C(=O)OC", + "inchi": "InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-" + }, + "molarweight": 144.042, + "model_record": { + "m": 5.26744, + "sigma": 3.19369, + "epsilon_k": 254.5675, + "mu": 2.48 + } + }, + { + "identifier": { + "cas": "78-82-0", + "name": "isobutyronitrile", + "iupac_name": "2-methylpropanenitrile", + "smiles": "CC(C)C#N", + "inchi": "InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3" + }, + "molarweight": 69.058, + "model_record": { + "m": 2.86622, + "sigma": 3.4857, + "epsilon_k": 233.12537, + "mu": 4.29 + } + }, + { + "identifier": { + "cas": "930-28-9", + "name": "chloro cyclopentane", + "iupac_name": "chlorocyclopentane", + "smiles": "ClC1CCCC1", + "inchi": "InChI=1S/C5H9Cl/c6-5-3-1-2-4-5/h5H,1-4H2" + }, + "molarweight": 104.039, + "model_record": { + "m": 2.88777, + "sigma": 3.63855, + "epsilon_k": 284.97726 + } + }, + { + "identifier": { + "cas": "506-30-9", + "name": "arachidic acid", + "iupac_name": "icosanoic acid", + "smiles": "CCCCCCCCCCCCCCCCCCCC(=O)O", + "inchi": "InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)" + }, + "molarweight": 312.303, + "model_record": { + "m": 8.73436, + "sigma": 3.89804, + "epsilon_k": 266.93786, + "kappa_ab": 0.00463, + "epsilon_k_ab": 3405.5317, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "124-18-5", + "name": "decane", + "iupac_name": "decane", + "smiles": "CCCCCCCCCC", + "inchi": "InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3" + }, + "molarweight": 142.172, + "model_record": { + "m": 4.6267, + "sigma": 3.84109, + "epsilon_k": 244.92287 + } + }, + { + "identifier": { + "cas": "142-29-0", + "name": "cyclopentene", + "iupac_name": "cyclopentene", + "smiles": "C1=CCCC1", + "inchi": "InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2" + }, + "molarweight": 68.063, + "model_record": { + "m": 2.29725, + "sigma": 3.66273, + "epsilon_k": 267.52314 + } + }, + { + "identifier": { + "cas": "504-63-2", + "name": "1,3-propanediol", + "iupac_name": "propane-1,3-diol", + "smiles": "OCCCO", + "inchi": "InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2" + }, + "molarweight": 76.052, + "model_record": { + "m": 1.27353, + "sigma": 4.5, + "epsilon_k": 425.83652, + "kappa_ab": 0.0043, + "epsilon_k_ab": 2591.96455, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "95-57-8", + "name": "o-chlorophenol", + "iupac_name": "2-chlorophenol", + "smiles": "Oc1ccccc1Cl", + "inchi": "InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H" + }, + "molarweight": 128.003, + "model_record": { + "m": 3.3498, + "sigma": 3.4928, + "epsilon_k": 306.49192, + "kappa_ab": 0.0001, + "epsilon_k_ab": 1924.66697, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "630-08-0", + "name": "carbon monoxide", + "iupac_name": "carbon monoxide", + "smiles": "[C-]#[O+]", + "inchi": "InChI=1S/CO/c1-2" + }, + "molarweight": 27.995, + "model_record": { + "m": 1.32286, + "sigma": 3.24532, + "epsilon_k": 91.17087 + } + }, + { + "identifier": { + "cas": "758-96-3", + "name": "n,n-dimethyl propanoic acid amide", + "iupac_name": "n,n-dimethylpropanamide", + "smiles": "CCC(=O)N(C)C", + "inchi": "InChI=1S/C5H11NO/c1-4-5(7)6(2)3/h4H2,1-3H3" + }, + "molarweight": 101.084, + "model_record": { + "m": 4.15632, + "sigma": 3.30827, + "epsilon_k": 273.01954 + } + }, + { + "identifier": { + "cas": "110-62-3", + "name": "valeraldehyde", + "iupac_name": "pentanal", + "smiles": "CCCCC=O", + "inchi": "InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3" + }, + "molarweight": 86.073, + "model_record": { + "m": 3.19277, + "sigma": 3.54508, + "epsilon_k": 254.58394, + "mu": 2.6 + } + }, + { + "identifier": { + "cas": "107771-01-7", + "name": "2,4,6-trimethylundecane", + "smiles": "CCCCCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C14H30/c1-6-7-8-9-13(4)11-14(5)10-12(2)3/h12-14H,6-11H2,1-5H3" + }, + "molarweight": 198.235, + "model_record": { + "m": 6.27627, + "sigma": 3.81733, + "epsilon_k": 229.94787 + } + }, + { + "identifier": { + "cas": "1569-69-3", + "name": "cyclohexanethiol", + "iupac_name": "cyclohexanethiol", + "smiles": "SC1CCCCC1", + "inchi": "InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" + }, + "molarweight": 116.066, + "model_record": { + "m": 2.62873, + "sigma": 4.02278, + "epsilon_k": 331.99316, + "kappa_ab": 0.00225, + "epsilon_k_ab": 1108.49129, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "135-98-8", + "name": "sec-butylbenzene", + "iupac_name": "butan-2-ylbenzene", + "smiles": "CCC(C)c1ccccc1", + "inchi": "InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.43052, + "sigma": 3.97298, + "epsilon_k": 290.97705 + } + }, + { + "identifier": { + "cas": "112-63-0", + "name": "(z,z)-9,12-octadecadienoic acid methyl ester", + "iupac_name": "methyl (9z,12z)-octadeca-9,12-dienoate", + "smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC", + "inchi": "InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-" + }, + "molarweight": 294.256, + "model_record": { + "m": 7.963, + "sigma": 3.9006, + "epsilon_k": 262.34149 + } + }, + { + "identifier": { + "cas": "110-49-6", + "name": "ethylene glycol acetate monomethyl ether", + "iupac_name": "2-methoxyethyl acetate", + "smiles": "COCCOC(C)=O", + "inchi": "InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3" + }, + "molarweight": 118.063, + "model_record": { + "m": 5.00381, + "sigma": 3.14689, + "epsilon_k": 228.89345 + } + }, + { + "identifier": { + "cas": "108-08-7", + "name": "2,4-dimethylpentane", + "iupac_name": "2,4-dimethylpentane", + "smiles": "CC(C)CC(C)C", + "inchi": "InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3" + }, + "molarweight": 100.125, + "model_record": { + "m": 3.11223, + "sigma": 3.93843, + "epsilon_k": 240.15511 + } + }, + { + "identifier": { + "cas": "75-68-3", + "name": "1-chloro-1,1-difluoroethane [r142b]", + "iupac_name": "1-chloro-1,1-difluoroethane", + "smiles": "CC(F)(F)Cl", + "inchi": "InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3" + }, + "molarweight": 99.989, + "model_record": { + "m": 2.4678, + "sigma": 3.4692, + "epsilon_k": 201.39327, + "mu": 2.14 + } + }, + { + "identifier": { + "cas": "156-60-5", + "name": "trans-1,2-dichloroethene", + "iupac_name": "(e)-1,2-dichloroethene", + "smiles": "Cl/C=C/Cl", + "inchi": "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+" + }, + "molarweight": 95.953, + "model_record": { + "m": 2.30034, + "sigma": 3.50157, + "epsilon_k": 274.52945 + } + }, + { + "identifier": { + "cas": "628-29-5", + "name": "methyl butyl sulfide", + "iupac_name": "1-methylsulfanylbutane", + "smiles": "CCCCSC", + "inchi": "InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3" + }, + "molarweight": 104.066, + "model_record": { + "m": 3.2739, + "sigma": 3.69774, + "epsilon_k": 268.67725 + } + }, + { + "identifier": { + "cas": "543-59-9", + "name": "1-chloropentane", + "iupac_name": "1-chloropentane", + "smiles": "CCCCCCl", + "inchi": "InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3" + }, + "molarweight": 106.055, + "model_record": { + "m": 3.10434, + "sigma": 3.72056, + "epsilon_k": 262.99476, + "mu": 2.16 + } + }, + { + "identifier": { + "cas": "99914-84-8", + "name": "2-(1,2-dimethylpropyl)-5,6-dimethyl-2-heptenal", + "smiles": "CC(C)C(C)CC=C(C=O)C(C)C(C)C", + "inchi": "InChI=1S/C14H26O/c1-10(2)12(5)7-8-14(9-15)13(6)11(3)4/h8-13H,7H2,1-6H3" + }, + "molarweight": 210.198, + "model_record": { + "m": 5.40446, + "sigma": 3.97504, + "epsilon_k": 270.07525 + } + }, + { + "identifier": { + "cas": "122-52-1", + "name": "triethoxyphosphine", + "iupac_name": "triethyl phosphite", + "smiles": "CCOP(OCC)OCC", + "inchi": "InChI=1S/C6H15O3P/c1-4-7-10(8-5-2)9-6-3/h4-6H2,1-3H3" + }, + "molarweight": 166.076, + "model_record": { + "m": 4.73721, + "sigma": 3.64024, + "epsilon_k": 234.14407, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "6065-59-4", + "name": "diethyl ester pentylpropanedioic acid", + "iupac_name": "diethyl 2-pentylpropanedioate", + "smiles": "CCCCCC(C(=O)OCC)C(=O)OCC", + "inchi": "InChI=1S/C12H22O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h10H,4-9H2,1-3H3" + }, + "molarweight": 230.152, + "model_record": { + "m": 8.45375, + "sigma": 3.35349, + "epsilon_k": 214.62221 + } + }, + { + "identifier": { + "cas": "308-48-5", + "name": "perfluoro-di-n-butylether", + "iupac_name": "1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butane", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C8F18O/c9-1(10,5(17,18)19)3(13,14)7(23,24)27-8(25,26)4(15,16)2(11,12)6(20,21)22" + }, + "molarweight": 453.966, + "model_record": { + "m": 5.78975, + "sigma": 3.81566, + "epsilon_k": 177.9356 + } + }, + { + "identifier": { + "cas": "629-92-5", + "name": "nonadecane", + "iupac_name": "nonadecane", + "smiles": "CCCCCCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3" + }, + "molarweight": 268.313, + "model_record": { + "m": 8.17602, + "sigma": 3.87621, + "epsilon_k": 249.28432 + } + }, + { + "identifier": { + "cas": "679-86-7", + "name": "1,1,2,2,3-pentafluoropropane [r245ca]", + "iupac_name": "1,1,2,2,3-pentafluoropropane", + "smiles": "FCC(F)(F)C(F)F", + "inchi": "InChI=1S/C3H3F5/c4-1-3(7,8)2(5)6/h2H,1H2" + }, + "molarweight": 134.015, + "model_record": { + "m": 3.58945, + "sigma": 3.17112, + "epsilon_k": 191.93072, + "mu": 1.74 + } + }, + { + "identifier": { + "cas": "108-24-7", + "name": "acetic anhydride", + "iupac_name": "acetyl acetate", + "smiles": "CC(=O)OC(C)=O", + "inchi": "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" + }, + "molarweight": 102.032, + "model_record": { + "m": 4.12031, + "sigma": 3.13815, + "epsilon_k": 247.8918, + "mu": 2.79706 + } + }, + { + "identifier": { + "cas": "2530-83-8", + "name": "trimethoxy-[3-(oxiran-2-ylmethoxy)propyl]silane", + "iupac_name": "trimethoxy-[3-(oxiran-2-ylmethoxy)propyl]silane", + "smiles": "CO[Si](CCCOCC1CO1)(OC)OC", + "inchi": "InChI=1S/C9H20O5Si/c1-10-15(11-2,12-3)6-4-5-13-7-9-8-14-9/h9H,4-8H2,1-3H3" + }, + "molarweight": 236.108, + "model_record": { + "m": 6.69225, + "sigma": 3.57089, + "epsilon_k": 248.84645 + } + }, + { + "identifier": { + "cas": "61868-06-2", + "name": "2,4-dimethyltetradecane", + "iupac_name": "2,4-dimethyltetradecane", + "smiles": "CCCCCCCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C16H34/c1-5-6-7-8-9-10-11-12-13-16(4)14-15(2)3/h15-16H,5-14H2,1-4H3" + }, + "molarweight": 226.266, + "model_record": { + "m": 6.90581, + "sigma": 3.87092, + "epsilon_k": 239.81844 + } + }, + { + "identifier": { + "cas": "14924-53-9", + "name": "ethyl ester cyclobutanecarboxylic acid", + "iupac_name": "ethyl cyclobutanecarboxylate", + "smiles": "CCOC(=O)C1CCC1", + "inchi": "InChI=1S/C7H12O2/c1-2-9-7(8)6-4-3-5-6/h6H,2-5H2,1H3" + }, + "molarweight": 128.084, + "model_record": { + "m": 4.03969, + "sigma": 3.54565, + "epsilon_k": 257.34034 + } + }, + { + "identifier": { + "cas": "2050-60-4", + "name": "dibutyl oxalate", + "iupac_name": "dibutyl oxalate", + "smiles": "CCCCOC(=O)C(=O)OCCCC", + "inchi": "InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3" + }, + "molarweight": 202.121, + "model_record": { + "m": 6.02673, + "sigma": 3.60949, + "epsilon_k": 255.21388 + } + }, + { + "identifier": { + "cas": "628-63-7", + "name": "amyl acetate", + "iupac_name": "pentyl acetate", + "smiles": "CCCCCOC(C)=O", + "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3" + }, + "molarweight": 130.099, + "model_record": { + "m": 4.60041, + "sigma": 3.50236, + "epsilon_k": 236.22568, + "mu": 1.75 + } + }, + { + "identifier": { + "cas": "4914-89-0", + "name": "cis-3-methyl-3-hexene", + "iupac_name": "(z)-3-methylhex-3-ene", + "smiles": "CC/C=C(/C)CC", + "inchi": "InChI=1S/C7H14/c1-4-6-7(3)5-2/h6H,4-5H2,1-3H3/b7-6-" + }, + "molarweight": 98.11, + "model_record": { + "m": 3.40918, + "sigma": 3.74143, + "epsilon_k": 240.73157 + } + }, + { + "identifier": { + "cas": "108-89-4", + "name": "4-methylpyridine", + "iupac_name": "4-methylpyridine", + "smiles": "Cc1ccncc1", + "inchi": "InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3" + }, + "molarweight": 93.058, + "model_record": { + "m": 2.87335, + "sigma": 3.61236, + "epsilon_k": 305.86255, + "mu": 2.6 + } + }, + { + "identifier": { + "cas": "375-83-7", + "name": "1-hydroperfluoroheptane", + "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoroheptane", + "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C7HF15/c8-1(9)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)22/h1H" + }, + "molarweight": 369.984, + "model_record": { + "m": 5.38359, + "sigma": 3.65413, + "epsilon_k": 184.32924 + } + }, + { + "identifier": { + "cas": "4427-96-7", + "name": "vinylethylene carbonate", + "iupac_name": "4-ethenyl-1,3-dioxolan-2-one", + "smiles": "C=CC1COC(=O)O1", + "inchi": "InChI=1S/C5H6O3/c1-2-4-3-7-5(6)8-4/h2,4H,1,3H2" + }, + "molarweight": 114.032, + "model_record": { + "m": 4.8871, + "sigma": 3.03148, + "epsilon_k": 292.57068 + } + }, + { + "identifier": { + "cas": "352-93-2", + "name": "diethyl sulfide", + "iupac_name": "ethylsulfanylethane", + "smiles": "CCSCC", + "inchi": "InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" + }, + "molarweight": 90.05, + "model_record": { + "m": 3.03562, + "sigma": 3.59981, + "epsilon_k": 258.53433, + "mu": 1.54 + } + }, + { + "identifier": { + "cas": "2530-87-2", + "name": "3-chloropropyltrimethyoxysilane", + "iupac_name": "3-chloropropyl(trimethoxy)silane", + "smiles": "CO[Si](CCCCl)(OC)OC", + "inchi": "InChI=1S/C6H15ClO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-6H2,1-3H3" + }, + "molarweight": 198.048, + "model_record": { + "m": 5.06562, + "sigma": 3.66481, + "epsilon_k": 249.80363 + } + }, + { + "identifier": { + "cas": "592-57-4", + "name": "1,3-cyclohexadiene", + "iupac_name": "cyclohexa-1,3-diene", + "smiles": "C1=CCCC=C1", + "inchi": "InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2" + }, + "molarweight": 80.063, + "model_record": { + "m": 2.42601, + "sigma": 3.74483, + "epsilon_k": 288.24559 + } + }, + { + "identifier": { + "cas": "636-72-6", + "name": "2-(hydroxymethyl)-thiophene", + "iupac_name": "thiophen-2-ylmethanol", + "smiles": "OCc1cccs1", + "inchi": "InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" + }, + "molarweight": 114.014, + "model_record": { + "m": 4.16804, + "sigma": 3.19577, + "epsilon_k": 296.26814, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2842.48293, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "112-44-7", + "name": "undecanaldehyde", + "iupac_name": "undecanal", + "smiles": "CCCCCCCCCCC=O", + "inchi": "InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3" + }, + "molarweight": 170.167, + "model_record": { + "m": 6.37762, + "sigma": 3.50815, + "epsilon_k": 239.01984 + } + }, + { + "identifier": { + "cas": "592-13-2", + "name": "2,5-dimethylhexane", + "iupac_name": "2,5-dimethylhexane", + "smiles": "CC(C)CCC(C)C", + "inchi": "InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.55926, + "sigma": 3.92102, + "epsilon_k": 240.5764 + } + }, + { + "identifier": { + "cas": "628-41-1", + "name": "1,4-cyclohexadiene", + "iupac_name": "cyclohexa-1,4-diene", + "smiles": "C1=CCC=CC1", + "inchi": "InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2" + }, + "molarweight": 80.063, + "model_record": { + "m": 2.591, + "sigma": 3.63991, + "epsilon_k": 285.76392 + } + }, + { + "identifier": { + "cas": "111-71-7", + "name": "heptanal", + "iupac_name": "heptanal", + "smiles": "CCCCCCC=O", + "inchi": "InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3" + }, + "molarweight": 114.104, + "model_record": { + "m": 3.34262, + "sigma": 3.83567, + "epsilon_k": 281.1678, + "mu": 2.58 + } + }, + { + "identifier": { + "cas": "629-45-8", + "name": "5,6-dithiadecane", + "iupac_name": "1-(butyldisulfanyl)butane", + "smiles": "CCCCSSCCCC", + "inchi": "InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3" + }, + "molarweight": 178.085, + "model_record": { + "m": 4.37993, + "sigma": 3.9329, + "epsilon_k": 288.10826, + "mu": 2.09 + } + }, + { + "identifier": { + "cas": "66-25-1", + "name": "hexanal", + "iupac_name": "hexanal", + "smiles": "CCCCCC=O", + "inchi": "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3" + }, + "molarweight": 100.089, + "model_record": { + "m": 3.5625, + "sigma": 3.57429, + "epsilon_k": 260.8682 + } + }, + { + "identifier": { + "cas": "558-37-2", + "name": "3,3-dimethyl-1-butene", + "iupac_name": "3,3-dimethylbut-1-ene", + "smiles": "C=CC(C)(C)C", + "inchi": "InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3" + }, + "molarweight": 84.094, + "model_record": { + "m": 2.60925, + "sigma": 3.94179, + "epsilon_k": 237.06988 + } + }, + { + "identifier": { + "cas": "118-93-4", + "name": "2'-hydroxyacetophenone", + "iupac_name": "1-(2-hydroxyphenyl)ethanone", + "smiles": "CC(=O)c1ccccc1O", + "inchi": "InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3" + }, + "molarweight": 136.052, + "model_record": { + "m": 3.11993, + "sigma": 3.84571, + "epsilon_k": 335.67947, + "kappa_ab": 0.0322, + "epsilon_k_ab": 1154.32373, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "542-28-9", + "name": "tetrahydropyran-2-one", + "iupac_name": "oxan-2-one", + "smiles": "O=C1CCCCO1", + "inchi": "InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2" + }, + "molarweight": 100.052, + "model_record": { + "m": 2.93944, + "sigma": 3.56991, + "epsilon_k": 377.7964 + } + }, + { + "identifier": { + "cas": "692-49-9", + "name": "(z)-1,1,1,4,4,4-hexafluorobut-2-ene", + "iupac_name": "(z)-1,1,1,4,4,4-hexafluorobut-2-ene", + "smiles": "FC(F)(F)/C=C\\C(F)(F)F", + "inchi": "InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1-" + }, + "molarweight": 164.006, + "model_record": { + "m": 4.70545, + "sigma": 3.08281, + "epsilon_k": 172.02424 + } + }, + { + "identifier": { + "cas": "554-12-1", + "name": "methyl propanoate", + "iupac_name": "methyl propanoate", + "smiles": "CCC(=O)OC", + "inchi": "InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3" + }, + "molarweight": 88.052, + "model_record": { + "m": 3.50937, + "sigma": 3.28854, + "epsilon_k": 232.26809, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "106-36-5", + "name": "propanoic acid propyl ester", + "iupac_name": "propyl propanoate", + "smiles": "CCCOC(=O)CC", + "inchi": "InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 4.10988, + "sigma": 3.48087, + "epsilon_k": 235.72041, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "625-27-4", + "name": "2-methyl-2-pentene", + "iupac_name": "2-methylpent-2-ene", + "smiles": "CCC=C(C)C", + "inchi": "InChI=1S/C6H12/c1-4-5-6(2)3/h5H,4H2,1-3H3" + }, + "molarweight": 84.094, + "model_record": { + "m": 2.95813, + "sigma": 3.75296, + "epsilon_k": 241.79835 + } + }, + { + "identifier": { + "cas": "110-63-4", + "name": "1,4-butanediol", + "iupac_name": "butane-1,4-diol", + "smiles": "OCCCCO", + "inchi": "InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2" + }, + "molarweight": 90.068, + "model_record": { + "m": 2.37052, + "sigma": 3.86457, + "epsilon_k": 336.36802, + "kappa_ab": 0.00963, + "epsilon_k_ab": 2414.81877, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "335-65-9", + "name": "1h-perfluorooctane", + "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctane", + "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C8HF17/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25/h1H" + }, + "molarweight": 419.981, + "model_record": { + "m": 5.59176, + "sigma": 3.76477, + "epsilon_k": 190.9998 + } + }, + { + "identifier": { + "cas": "931-88-4", + "name": "cyclooctene ", + "iupac_name": "cyclooctene", + "smiles": "C1=CCCCCCC1", + "inchi": "InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2" + }, + "molarweight": 110.11, + "model_record": { + "m": 2.66008, + "sigma": 4.06819, + "epsilon_k": 318.39691 + } + }, + { + "identifier": { + "cas": "98-86-2", + "name": "acetophenone", + "iupac_name": "1-phenylethanone", + "smiles": "CC(=O)c1ccccc1", + "inchi": "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" + }, + "molarweight": 120.058, + "model_record": { + "m": 3.51297, + "sigma": 3.60957, + "epsilon_k": 310.07321, + "mu": 3.0 + } + }, + { + "identifier": { + "cas": "61827-87-0", + "name": "3-ethylpseudocumene", + "iupac_name": "2-ethyl-1,3,4-trimethylbenzene", + "smiles": "CCc1c(C)ccc(C)c1C", + "inchi": "InChI=1S/C11H16/c1-5-11-9(3)7-6-8(2)10(11)4/h6-7H,5H2,1-4H3" + }, + "molarweight": 148.125, + "model_record": { + "m": 4.91672, + "sigma": 3.58961, + "epsilon_k": 261.25797 + } + }, + { + "identifier": { + "cas": "310-71-4", + "name": "2-chloro-1,1,2-trifluoroethylethyl ether", + "iupac_name": "2-chloro-1-ethoxy-1,1,2-trifluoroethane", + "smiles": "CCOC(F)(F)C(F)Cl", + "inchi": "InChI=1S/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3" + }, + "molarweight": 162.006, + "model_record": { + "m": 4.13159, + "sigma": 3.3972, + "epsilon_k": 215.27423 + } + }, + { + "identifier": { + "cas": "635-11-0", + "name": "1,2,4,5-tetrakis(1-methylethyl)benzene", + "iupac_name": "1,2,4,5-tetra(propan-2-yl)benzene", + "smiles": "CC(C)c1cc(C(C)C)c(C(C)C)cc1C(C)C", + "inchi": "InChI=1S/C18H30/c1-11(2)15-9-17(13(5)6)18(14(7)8)10-16(15)12(3)4/h9-14H,1-8H3" + }, + "molarweight": 246.235, + "model_record": { + "m": 6.20828, + "sigma": 3.98815, + "epsilon_k": 249.77819 + } + }, + { + "identifier": { + "cas": "75-29-6", + "name": "2-chloropropane", + "iupac_name": "2-chloropropane", + "smiles": "CC(C)Cl", + "inchi": "InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3" + }, + "molarweight": 78.024, + "model_record": { + "m": 2.32462, + "sigma": 3.65984, + "epsilon_k": 248.20394, + "mu": 2.17 + } + }, + { + "identifier": { + "cas": "111-41-1", + "name": "n-(2-aminoethyl)ethanolamine", + "iupac_name": "2-(2-aminoethylamino)ethanol", + "smiles": "NCCNCCO", + "inchi": "InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2" + }, + "molarweight": 104.095, + "model_record": { + "m": 1.81544, + "sigma": 4.5, + "epsilon_k": 388.94976, + "kappa_ab": 0.00583, + "epsilon_k_ab": 1962.86684, + "na": 3.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "630-18-2", + "name": "2,2-dimethylpropionitrile", + "iupac_name": "2,2-dimethylpropanenitrile", + "smiles": "CC(C)(C)C#N", + "inchi": "InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3" + }, + "molarweight": 83.073, + "model_record": { + "m": 2.98099, + "sigma": 3.65941, + "epsilon_k": 245.50033, + "mu": 3.95 + } + }, + { + "identifier": { + "cas": "76-14-2", + "name": "1,2-dichlorotetrafluoroethane [r114]", + "iupac_name": "1,2-dichloro-1,1,2,2-tetrafluoroethane", + "smiles": "FC(F)(Cl)C(F)(F)Cl", + "inchi": "InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8" + }, + "molarweight": 169.931, + "model_record": { + "m": 2.7784, + "sigma": 3.64165, + "epsilon_k": 202.49941 + } + }, + { + "identifier": { + "cas": "1691-17-4", + "name": "oxybis(difluoromethane)", + "iupac_name": "difluoromethoxy(difluoro)methane", + "smiles": "FC(F)OC(F)F", + "inchi": "InChI=1S/C2H2F4O/c3-1(4)7-2(5)6/h1-2H" + }, + "molarweight": 118.004, + "model_record": { + "m": 3.40285, + "sigma": 3.06523, + "epsilon_k": 184.81506, + "mu": 1.74 + } + }, + { + "identifier": { + "cas": "90-04-0", + "name": "o-anisidine", + "iupac_name": "2-methoxyaniline", + "smiles": "COc1ccccc1N", + "inchi": "InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3" + }, + "molarweight": 123.068, + "model_record": { + "m": 4.04557, + "sigma": 3.42518, + "epsilon_k": 305.82867, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2988.56172, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "121-69-7", + "name": "n,n-dimethylaniline", + "iupac_name": "n,n-dimethylaniline", + "smiles": "CN(C)c1ccccc1", + "inchi": "InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" + }, + "molarweight": 121.089, + "model_record": { + "m": 3.7614, + "sigma": 3.60691, + "epsilon_k": 295.95329, + "mu": 1.6 + } + }, + { + "identifier": { + "cas": "338-83-0", + "name": "perfluoro-n,n-bis-propyl-1-propanamine", + "iupac_name": "1,1,2,2,3,3,3-heptafluoro-n,n-bis(1,1,2,2,3,3,3-heptafluoropropyl)propan-1-amine", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24" + }, + "molarweight": 520.97, + "model_record": { + "m": 6.20798, + "sigma": 3.82976, + "epsilon_k": 185.60985 + } + }, + { + "identifier": { + "cas": "111-87-5", + "name": "1-octanol", + "iupac_name": "octan-1-ol", + "smiles": "CCCCCCCCO", + "inchi": "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 3.43095, + "sigma": 4.04911, + "epsilon_k": 287.13533, + "kappa_ab": 0.00239, + "epsilon_k_ab": 2998.54369, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "123-05-7", + "name": "2-ethylhexanaldehyde", + "iupac_name": "2-ethylhexanal", + "smiles": "CCCCC(C=O)CC", + "inchi": "InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3" + }, + "molarweight": 128.12, + "model_record": { + "m": 3.62992, + "sigma": 3.88462, + "epsilon_k": 274.89537, + "mu": 2.64 + } + }, + { + "identifier": { + "cas": "96-33-3", + "name": "2-propenoic acid methyl ester", + "iupac_name": "methyl prop-2-enoate", + "smiles": "C=CC(=O)OC", + "inchi": "InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3" + }, + "molarweight": 86.037, + "model_record": { + "m": 3.08311, + "sigma": 3.36762, + "epsilon_k": 250.74352, + "mu": 1.77 + } + }, + { + "identifier": { + "cas": "96-24-2", + "name": "3-chloro-1,2-propanediol", + "iupac_name": "3-chloropropane-1,2-diol", + "smiles": "OCC(O)CCl", + "inchi": "InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2" + }, + "molarweight": 110.013, + "model_record": { + "m": 3.15401, + "sigma": 3.29795, + "epsilon_k": 153.38396, + "kappa_ab": 0.0807, + "epsilon_k_ab": 2819.56437, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "544-40-1", + "name": "dibutylsulfide", + "iupac_name": "1-butylsulfanylbutane", + "smiles": "CCCCSCCCC", + "inchi": "InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3" + }, + "molarweight": 146.113, + "model_record": { + "m": 3.53849, + "sigma": 4.08612, + "epsilon_k": 293.65259, + "mu": 1.6 + } + }, + { + "identifier": { + "cas": "119-64-2", + "name": "1,2,3,4-tetrahydronaphthalene", + "iupac_name": "1,2,3,4-tetrahydronaphthalene", + "smiles": "c1ccc2c(c1)CCCC2", + "inchi": "InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2" + }, + "molarweight": 132.094, + "model_record": { + "m": 3.2666, + "sigma": 3.89672, + "epsilon_k": 327.28548 + } + }, + { + "identifier": { + "cas": "13151-35-4", + "name": "5-methyldecane", + "iupac_name": "5-methyldecane", + "smiles": "CCCCCC(C)CCCC", + "inchi": "InChI=1S/C11H24/c1-4-6-8-10-11(3)9-7-5-2/h11H,4-10H2,1-3H3" + }, + "molarweight": 156.188, + "model_record": { + "m": 4.30195, + "sigma": 4.05521, + "epsilon_k": 260.66453 + } + }, + { + "identifier": { + "cas": "123-72-8", + "name": "butyraldehyde", + "iupac_name": "butanal", + "smiles": "CCCC=O", + "inchi": "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" + }, + "molarweight": 72.058, + "model_record": { + "m": 3.15915, + "sigma": 3.34711, + "epsilon_k": 234.75179, + "mu": 2.72 + } + }, + { + "identifier": { + "cas": "682-01-9", + "name": "propyl silicate", + "iupac_name": "tetrapropyl silicate", + "smiles": "CCCO[Si](OCCC)(OCCC)OCCC", + "inchi": "InChI=1S/C12H28O4Si/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-12H2,1-4H3" + }, + "molarweight": 264.176, + "model_record": { + "m": 7.16233, + "sigma": 3.80407, + "epsilon_k": 218.61918 + } + }, + { + "identifier": { + "cas": "528-29-0", + "name": "o-dinitrobenzene", + "iupac_name": "1,2-dinitrobenzene", + "smiles": "O=[N+]([O-])c1ccccc1[N+](=O)[O-]", + "inchi": "InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H" + }, + "molarweight": 168.017, + "model_record": { + "m": 3.31871, + "sigma": 3.78661, + "epsilon_k": 355.00665, + "mu": 6.3 + } + }, + { + "identifier": { + "cas": "5500-21-0", + "name": "cyclopropyl cyanide", + "iupac_name": "cyclopropanecarbonitrile", + "smiles": "N#CC1CC1", + "inchi": "InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2" + }, + "molarweight": 67.042, + "model_record": { + "m": 2.54287, + "sigma": 3.45745, + "epsilon_k": 291.46878, + "mu": 3.75 + } + }, + { + "identifier": { + "cas": "307-45-9", + "name": "perfluorodecane", + "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32" + }, + "molarweight": 537.965, + "model_record": { + "m": 6.3228, + "sigma": 3.85218, + "epsilon_k": 190.43719 + } + }, + { + "identifier": { + "cas": "104-55-2", + "name": "cinnamaldehyde ", + "iupac_name": "(e)-3-phenylprop-2-enal", + "smiles": "O=CC=Cc1ccccc1", + "inchi": "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H" + }, + "molarweight": 132.058, + "model_record": { + "m": 4.56164, + "sigma": 3.33575, + "epsilon_k": 304.2789 + } + }, + { + "identifier": { + "cas": "830-13-7", + "name": "cyclododecanone", + "iupac_name": "cyclododecanone", + "smiles": "O=C1CCCCCCCCCCC1", + "inchi": "InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2" + }, + "molarweight": 182.167, + "model_record": { + "m": 3.9384, + "sigma": 4.12604, + "epsilon_k": 331.43702 + } + }, + { + "identifier": { + "cas": "1012-72-2", + "name": "1,4-bis(1,1-dimethylethyl)benzene", + "iupac_name": "1,4-ditert-butylbenzene", + "smiles": "CC(C)(C)c1ccc(C(C)(C)C)cc1", + "inchi": "InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3" + }, + "molarweight": 190.172, + "model_record": { + "m": 4.90129, + "sigma": 3.95794, + "epsilon_k": 271.45198 + } + }, + { + "identifier": { + "cas": "7803-51-2", + "name": "phosphorous trihydride ", + "iupac_name": "phosphane", + "smiles": "P", + "inchi": "InChI=1S/H3P/h1H3" + }, + "molarweight": 33.997, + "model_record": { + "m": 1.15022, + "sigma": 3.73668, + "epsilon_k": 238.93667, + "mu": 0.58 + } + }, + { + "identifier": { + "cas": "677-21-4", + "name": "3,3,3-trifluoropropylene (r1243zf)", + "iupac_name": "3,3,3-trifluoroprop-1-ene", + "smiles": "C=CC(F)(F)F", + "inchi": "InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2" + }, + "molarweight": 96.019, + "model_record": { + "m": 2.56573, + "sigma": 3.44587, + "epsilon_k": 177.11097, + "mu": 2.45 + } + }, + { + "identifier": { + "cas": "123-51-3", + "name": "3-methyl-1-butanol", + "iupac_name": "3-methylbutan-1-ol", + "smiles": "CC(C)CCO", + "inchi": "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" + }, + "molarweight": 88.089, + "model_record": { + "m": 3.18136, + "sigma": 3.62362, + "epsilon_k": 258.53327, + "kappa_ab": 0.00381, + "epsilon_k_ab": 2593.30289, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "104-51-8", + "name": "butylbenzene", + "iupac_name": "butylbenzene", + "smiles": "CCCCc1ccccc1", + "inchi": "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.6872, + "sigma": 3.88563, + "epsilon_k": 286.52262 + } + }, + { + "identifier": { + "cas": "17453-93-9", + "name": "5-methyldodecane", + "iupac_name": "5-methyldodecane", + "smiles": "CCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C13H28/c1-4-6-8-9-10-12-13(3)11-7-5-2/h13H,4-12H2,1-3H3" + }, + "molarweight": 184.219, + "model_record": { + "m": 4.89267, + "sigma": 4.09248, + "epsilon_k": 263.74322 + } + }, + { + "identifier": { + "cas": "539-88-8", + "name": "4-oxo-pentanoic acid ethyl ester", + "iupac_name": "ethyl 4-oxopentanoate", + "smiles": "CCOC(=O)CCC(C)=O", + "inchi": "InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3" + }, + "molarweight": 144.079, + "model_record": { + "m": 4.58228, + "sigma": 3.50871, + "epsilon_k": 273.93752 + } + }, + { + "identifier": { + "cas": "527-53-7", + "name": "1,2,3,5-tetramethyl benzene", + "iupac_name": "1,2,3,5-tetramethylbenzene", + "smiles": "Cc1cc(C)c(C)c(C)c1", + "inchi": "InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.78838, + "sigma": 3.81133, + "epsilon_k": 292.98213 + } + }, + { + "identifier": { + "cas": "57-06-7", + "name": "allyl isothiocyanate", + "iupac_name": "3-isothiocyanatoprop-1-ene", + "smiles": "C=CCN=C=S", + "inchi": "InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2" + }, + "molarweight": 99.014, + "model_record": { + "m": 2.62321, + "sigma": 3.73506, + "epsilon_k": 335.16731 + } + }, + { + "identifier": { + "cas": "644-49-5", + "name": "propyl isobutyrate", + "iupac_name": "propyl 2-methylpropanoate", + "smiles": "CCCOC(=O)C(C)C", + "inchi": "InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3" + }, + "molarweight": 130.099, + "model_record": { + "m": 4.26309, + "sigma": 3.59836, + "epsilon_k": 235.84188, + "mu": 1.89 + } + }, + { + "identifier": { + "cas": "98-55-5", + "name": "p-menth-1-en-8-ol", + "iupac_name": "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol", + "smiles": "CC1=CCC(C(C)(C)O)CC1", + "inchi": "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3" + }, + "molarweight": 154.136, + "model_record": { + "m": 3.71465, + "sigma": 4.00628, + "epsilon_k": 305.0386, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3469.2903, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "98-85-1", + "name": "alpha.-phenylethanol", + "iupac_name": "1-phenylethanol", + "smiles": "CC(O)c1ccccc1", + "inchi": "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3" + }, + "molarweight": 122.073, + "model_record": { + "m": 4.6755, + "sigma": 3.31694, + "epsilon_k": 271.41395, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3081.76465, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1067-42-1", + "name": "tetrabutylgermane", + "iupac_name": "tetrabutylgermane", + "smiles": "CCCC[Ge](CCCC)(CCCC)CCCC", + "inchi": "InChI=1S/C16H36Ge/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3" + }, + "molarweight": 302.203, + "model_record": { + "m": 7.47881, + "sigma": 3.90292, + "epsilon_k": 237.25775 + } + }, + { + "identifier": { + "cas": "4606-07-9", + "name": "ethyl cyclopropanecarboxylate", + "iupac_name": "ethyl cyclopropanecarboxylate", + "smiles": "CCOC(=O)C1CC1", + "inchi": "InChI=1S/C6H10O2/c1-2-8-6(7)5-3-4-5/h5H,2-4H2,1H3" + }, + "molarweight": 114.068, + "model_record": { + "m": 3.69511, + "sigma": 3.5026, + "epsilon_k": 259.75975 + } + }, + { + "identifier": { + "cas": "109-21-7", + "name": "butanoic acid butyl ester", + "iupac_name": "butyl butanoate", + "smiles": "CCCCOC(=O)CCC", + "inchi": "InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3" + }, + "molarweight": 144.115, + "model_record": { + "m": 4.30318, + "sigma": 3.74007, + "epsilon_k": 251.37323, + "mu": 2.05 + } + }, + { + "identifier": { + "cas": "463-40-1", + "name": "linolenic acid", + "iupac_name": "(9z,12z,15z)-octadeca-9,12,15-trienoic acid", + "smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O", + "inchi": "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-" + }, + "molarweight": 278.225, + "model_record": { + "m": 6.52426, + "sigma": 4.11208, + "epsilon_k": 304.22167, + "kappa_ab": 0.00206, + "epsilon_k_ab": 3789.84501, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "306-94-5", + "name": "perfluorodecalin ", + "iupac_name": "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene", + "smiles": "FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F", + "inchi": "InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16" + }, + "molarweight": 461.971, + "model_record": { + "m": 4.72481, + "sigma": 4.00419, + "epsilon_k": 220.63716 + } + }, + { + "identifier": { + "cas": "142-84-7", + "name": "dipropylamine", + "iupac_name": "n-propylpropan-1-amine", + "smiles": "CCCNCCC", + "inchi": "InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3" + }, + "molarweight": 101.12, + "model_record": { + "m": 3.9759, + "sigma": 3.48282, + "epsilon_k": 157.89563, + "kappa_ab": 0.9, + "epsilon_k_ab": 1770.79743, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "75-85-4", + "name": "tert-pentanol", + "iupac_name": "2-methylbutan-2-ol", + "smiles": "CCC(C)(C)O", + "inchi": "InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3" + }, + "molarweight": 88.089, + "model_record": { + "m": 2.53801, + "sigma": 3.91423, + "epsilon_k": 269.677, + "kappa_ab": 0.00144, + "epsilon_k_ab": 2636.1177, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "591-96-8", + "name": "2,3-pentadiene", + "iupac_name": "penta-2,3-diene", + "smiles": "CC=C=CC", + "inchi": "InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2H3" + }, + "molarweight": 68.063, + "model_record": { + "m": 2.83396, + "sigma": 3.51896, + "epsilon_k": 238.07795 + } + }, + { + "identifier": { + "cas": "78-10-4", + "name": "tetraethoxysilane", + "iupac_name": "tetraethyl silicate", + "smiles": "CCO[Si](OCC)(OCC)OCC", + "inchi": "InChI=1S/C8H20O4Si/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3" + }, + "molarweight": 208.113, + "model_record": { + "m": 5.87157, + "sigma": 3.68177, + "epsilon_k": 212.81468, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "140-88-5", + "name": "2-propenoic acid ethyl ester", + "iupac_name": "ethyl prop-2-enoate", + "smiles": "C=CC(=O)OCC", + "inchi": "InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3" + }, + "molarweight": 100.052, + "model_record": { + "m": 3.6548, + "sigma": 3.38559, + "epsilon_k": 239.20215, + "mu": 1.6 + } + }, + { + "identifier": { + "cas": "514-03-4", + "name": "perfluoro-n-butyl-n-methyl-1-butanamine", + "iupac_name": "1,1,2,2,3,3,4,4,4-nonafluoro-n-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-n-(trifluoromethyl)butan-1-amine", + "smiles": "FC(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C9F21N/c10-1(11,5(18,19)20)3(14,15)7(24,25)31(9(28,29)30)8(26,27)4(16,17)2(12,13)6(21,22)23" + }, + "molarweight": 520.97, + "model_record": { + "m": 6.24075, + "sigma": 3.82358, + "epsilon_k": 187.62309 + } + }, + { + "identifier": { + "cas": "359-70-6", + "name": "perfluorotriethylamine", + "iupac_name": "1,1,2,2,2-pentafluoro-n,n-bis(1,1,2,2,2-pentafluoroethyl)ethanamine", + "smiles": "FC(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C6F15N/c7-1(8,9)4(16,17)22(5(18,19)2(10,11)12)6(20,21)3(13,14)15" + }, + "molarweight": 370.979, + "model_record": { + "m": 4.9909, + "sigma": 3.69676, + "epsilon_k": 177.52418 + } + }, + { + "identifier": { + "cas": "99-83-2", + "name": "alpha-phellandrene", + "iupac_name": "2-methyl-5-propan-2-ylcyclohexa-1,3-diene", + "smiles": "CC1=CCC(C(C)C)C=C1", + "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.65094, + "sigma": 3.9279, + "epsilon_k": 281.46315 + } + }, + { + "identifier": { + "cas": "16747-38-9", + "name": "2,3,3,4-tetramethylpentane", + "iupac_name": "2,3,3,4-tetramethylpentane", + "smiles": "CC(C)C(C)(C)C(C)C", + "inchi": "InChI=1S/C9H20/c1-7(2)9(5,6)8(3)4/h7-8H,1-6H3" + }, + "molarweight": 128.157, + "model_record": { + "m": 3.23656, + "sigma": 4.13476, + "epsilon_k": 274.92506 + } + }, + { + "identifier": { + "cas": "108-93-0", + "name": "cyclohexanol", + "iupac_name": "cyclohexanol", + "smiles": "OC1CCCCC1", + "inchi": "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" + }, + "molarweight": 100.089, + "model_record": { + "m": 2.52808, + "sigma": 3.92808, + "epsilon_k": 324.7137, + "kappa_ab": 0.00171, + "epsilon_k_ab": 2781.12609, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "10294-34-5", + "name": "boron trichloride", + "iupac_name": "trichloroborane", + "smiles": "ClB(Cl)Cl", + "inchi": "InChI=1S/BCl3/c2-1(3)4" + }, + "molarweight": 115.916, + "model_record": { + "m": 2.05618, + "sigma": 3.73205, + "epsilon_k": 255.7477 + } + }, + { + "identifier": { + "cas": "112-17-4", + "name": "decyl acetate", + "iupac_name": "decyl acetate", + "smiles": "CCCCCCCCCCOC(C)=O", + "inchi": "InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3" + }, + "molarweight": 200.178, + "model_record": { + "m": 6.49423, + "sigma": 3.65401, + "epsilon_k": 242.86719 + } + }, + { + "identifier": { + "cas": "86-53-3", + "name": "1-cyanonaphthalene", + "iupac_name": "naphthalene-1-carbonitrile", + "smiles": "N#Cc1cccc2ccccc12", + "inchi": "InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H" + }, + "molarweight": 153.058, + "model_record": { + "m": 3.65703, + "sigma": 3.80847, + "epsilon_k": 371.06705 + } + }, + { + "identifier": { + "cas": "108-44-1", + "name": "m-methylaniline", + "iupac_name": "3-methylaniline", + "smiles": "Cc1cccc(N)c1", + "inchi": "InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 3.44585, + "sigma": 3.56396, + "epsilon_k": 320.12169, + "kappa_ab": 0.00015, + "epsilon_k_ab": 2883.45347, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "527-84-4", + "name": "2-isopropyltoluene", + "iupac_name": "1-methyl-2-propan-2-ylbenzene", + "smiles": "Cc1ccccc1C(C)C", + "inchi": "InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.67482, + "sigma": 3.85623, + "epsilon_k": 284.24698 + } + }, + { + "identifier": { + "cas": "821-76-1", + "name": "1,7-dichloroheptane", + "iupac_name": "1,7-dichloroheptane", + "smiles": "ClCCCCCCCCl", + "inchi": "InChI=1S/C7H14Cl2/c8-6-4-2-1-3-5-7-9/h1-7H2" + }, + "molarweight": 168.047, + "model_record": { + "m": 4.96676, + "sigma": 3.55318, + "epsilon_k": 269.95191 + } + }, + { + "identifier": { + "cas": "120-80-9", + "name": "1,2-dihydroxybenzene ", + "iupac_name": "benzene-1,2-diol", + "smiles": "Oc1ccccc1O", + "inchi": "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" + }, + "molarweight": 110.037, + "model_record": { + "m": 3.97919, + "sigma": 3.18931, + "epsilon_k": 330.12787, + "kappa_ab": 0.002, + "epsilon_k_ab": 1472.68371, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "74-97-5", + "name": "bromochloromethane [r30b1]", + "iupac_name": "bromo(chloro)methane", + "smiles": "ClCBr", + "inchi": "InChI=1S/CH2BrCl/c2-1-3/h1H2" + }, + "molarweight": 127.903, + "model_record": { + "m": 2.22599, + "sigma": 3.41073, + "epsilon_k": 297.84331, + "mu": 1.66 + } + }, + { + "identifier": { + "cas": "547-64-8", + "name": "methyl lactate", + "iupac_name": "methyl 2-hydroxypropanoate", + "smiles": "COC(=O)C(C)O", + "inchi": "InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3" + }, + "molarweight": 104.047, + "model_record": { + "m": 2.17754, + "sigma": 3.99934, + "epsilon_k": 351.27028, + "kappa_ab": 0.00191, + "epsilon_k_ab": 1741.34134, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "55-63-0", + "name": "1,2,3-propanetriol trinitrate ", + "iupac_name": "1,3-dinitrooxypropan-2-yl nitrate", + "smiles": "O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]", + "inchi": "InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2" + }, + "molarweight": 227.003, + "model_record": { + "m": 10.66681, + "sigma": 2.61776, + "epsilon_k": 206.64887, + "mu": 3.15 + } + }, + { + "identifier": { + "cas": "589-81-1", + "name": "3-methylheptane", + "iupac_name": "3-methylheptane", + "smiles": "CCCCC(C)CC", + "inchi": "InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.61455, + "sigma": 3.88542, + "epsilon_k": 245.59768 + } + }, + { + "identifier": { + "cas": "66804-94-2", + "name": "5-trifluoromethylperfluoro-3,6-dioxanonane", + "iupac_name": "1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-3-(1,1,2,2,2-pentafluoroethoxy)propane", + "smiles": "FC(F)(F)C(F)(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F", + "inchi": "InChI=1S/C8F18O2/c9-1(10,3(12,13)14)6(21,22)27-2(11,4(15,16)17)7(23,24)28-8(25,26)5(18,19)20" + }, + "molarweight": 469.961, + "model_record": { + "m": 5.54404, + "sigma": 3.92896, + "epsilon_k": 177.33178 + } + }, + { + "identifier": { + "cas": "110-66-7", + "name": "1-pentanethiol", + "iupac_name": "pentane-1-thiol", + "smiles": "CCCCCS", + "inchi": "InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3" + }, + "molarweight": 104.066, + "model_record": { + "m": 2.92309, + "sigma": 3.87121, + "epsilon_k": 284.25802, + "kappa_ab": 0.02376, + "epsilon_k_ab": 845.14226, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "4170-30-3", + "name": "crotonaldehyde", + "iupac_name": "(e)-but-2-enal", + "smiles": "CC=CC=O", + "inchi": "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3" + }, + "molarweight": 70.042, + "model_record": { + "m": 3.1553, + "sigma": 3.27402, + "epsilon_k": 237.57432, + "mu": 3.67 + } + }, + { + "identifier": { + "cas": "623-19-8", + "name": "furfuryl propanoate", + "iupac_name": "furan-2-ylmethyl propanoate", + "smiles": "CCC(=O)OCc1ccco1", + "inchi": "InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3" + }, + "molarweight": 154.063, + "model_record": { + "m": 5.61657, + "sigma": 3.24379, + "epsilon_k": 239.60235 + } + }, + { + "identifier": { + "cas": "99-09-2", + "name": "m-nitroaniline", + "iupac_name": "3-nitroaniline", + "smiles": "Nc1cccc([N+](=O)[O-])c1", + "inchi": "InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2" + }, + "molarweight": 138.043, + "model_record": { + "m": 3.16452, + "sigma": 3.65361, + "epsilon_k": 289.8472, + "kappa_ab": 0.03854, + "epsilon_k_ab": 3313.70612, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "994-05-8", + "name": "methyl tert-amyl ether (tame)", + "iupac_name": "2-methoxy-2-methylbutane", + "smiles": "CCC(C)(C)OC", + "inchi": "InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.28595, + "sigma": 3.73161, + "epsilon_k": 239.9998 + } + }, + { + "identifier": { + "cas": "1067-20-5", + "name": "3,3-diethylpentane", + "iupac_name": "3,3-diethylpentane", + "smiles": "CCC(CC)(CC)CC", + "inchi": "InChI=1S/C9H20/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3" + }, + "molarweight": 128.157, + "model_record": { + "m": 3.24028, + "sigma": 4.14875, + "epsilon_k": 277.80264 + } + }, + { + "identifier": { + "cas": "106-44-5", + "name": "4-methylphenol", + "iupac_name": "4-methylphenol", + "smiles": "Cc1ccc(O)cc1", + "inchi": "InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3" + }, + "molarweight": 108.058, + "model_record": { + "m": 4.16868, + "sigma": 3.28945, + "epsilon_k": 289.41029, + "kappa_ab": 0.00052, + "epsilon_k_ab": 2624.74648, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "993-00-0", + "name": "chloro(methyl)silane", + "iupac_name": "chloro(methyl)silane", + "smiles": "C[SiH2]Cl", + "inchi": "InChI=1S/CH5ClSi/c1-3-2/h3H2,1H3" + }, + "molarweight": 79.985, + "model_record": { + "m": 2.33529, + "sigma": 3.59111, + "epsilon_k": 225.73987, + "mu": 1.93 + } + }, + { + "identifier": { + "cas": "2039-93-2", + "name": "2-phenylbutene-1", + "iupac_name": "but-1-en-2-ylbenzene", + "smiles": "C=C(CC)c1ccccc1", + "inchi": "InChI=1S/C10H12/c1-3-9(2)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3" + }, + "molarweight": 132.094, + "model_record": { + "m": 4.42067, + "sigma": 3.56046, + "epsilon_k": 260.31433 + } + }, + { + "identifier": { + "cas": "822-06-0", + "name": "hexamethylene diisocyanate", + "iupac_name": "1,6-diisocyanatohexane", + "smiles": "O=C=NCCCCCCN=C=O", + "inchi": "InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2" + }, + "molarweight": 168.09, + "model_record": { + "m": 5.61563, + "sigma": 3.47802, + "epsilon_k": 270.18282, + "mu": 3.24 + } + }, + { + "identifier": { + "cas": "110-12-3", + "name": "5-methyl-2-hexanone", + "iupac_name": "5-methylhexan-2-one", + "smiles": "CC(=O)CCC(C)C", + "inchi": "InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3" + }, + "molarweight": 114.104, + "model_record": { + "m": 3.95598, + "sigma": 3.60384, + "epsilon_k": 253.74655 + } + }, + { + "identifier": { + "cas": "624-92-0", + "name": "dimethyl disulfide", + "iupac_name": "(methyldisulfanyl)methane", + "smiles": "CSSC", + "inchi": "InChI=1S/C2H6S2/c1-3-4-2/h1-2H3" + }, + "molarweight": 93.991, + "model_record": { + "m": 2.51276, + "sigma": 3.63388, + "epsilon_k": 305.80846, + "mu": 1.98 + } + }, + { + "identifier": { + "cas": "75-33-2", + "name": "2-propanethiol", + "iupac_name": "propane-2-thiol", + "smiles": "CC(C)S", + "inchi": "InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3" + }, + "molarweight": 76.035, + "model_record": { + "m": 2.32159, + "sigma": 3.74129, + "epsilon_k": 268.34785, + "kappa_ab": 0.02156, + "epsilon_k_ab": 586.54149, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "110-81-6", + "name": "diethyl disulfide", + "iupac_name": "(ethyldisulfanyl)ethane", + "smiles": "CCSSCC", + "inchi": "InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3" + }, + "molarweight": 122.022, + "model_record": { + "m": 3.20244, + "sigma": 3.75113, + "epsilon_k": 292.98055, + "mu": 1.96 + } + }, + { + "identifier": { + "cas": "107-87-9", + "name": "2-pentanone", + "iupac_name": "pentan-2-one", + "smiles": "CCCC(C)=O", + "inchi": "InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3" + }, + "molarweight": 86.073, + "model_record": { + "m": 3.28852, + "sigma": 3.50152, + "epsilon_k": 251.26088, + "mu": 2.5 + } + }, + { + "identifier": { + "cas": "1066-40-6", + "name": "trimethylsilanol", + "iupac_name": "hydroxy(trimethyl)silane", + "smiles": "C[Si](C)(C)O", + "inchi": "InChI=1S/C3H10OSi/c1-5(2,3)4/h4H,1-3H3" + }, + "molarweight": 90.05, + "model_record": { + "m": 1.73103, + "sigma": 4.5, + "epsilon_k": 318.3541, + "kappa_ab": 0.00126, + "epsilon_k_ab": 2713.12926, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "111-90-0", + "name": "diethylene glycol ethyl ether", + "iupac_name": "2-(2-ethoxyethoxy)ethanol", + "smiles": "CCOCCOCCO", + "inchi": "InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3" + }, + "molarweight": 134.094, + "model_record": { + "m": 2.13015, + "sigma": 4.5, + "epsilon_k": 283.49161, + "kappa_ab": 0.005, + "epsilon_k_ab": 3215.09581, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "626-89-1", + "name": "4-methyl-1-pentanol", + "iupac_name": "4-methylpentan-1-ol", + "smiles": "CC(C)CCCO", + "inchi": "InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.49708, + "sigma": 3.69236, + "epsilon_k": 269.77131, + "kappa_ab": 0.00036, + "epsilon_k_ab": 3198.82263, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "287-27-4", + "name": "thiacyclobutane", + "iupac_name": "thietane", + "smiles": "C1CSC1", + "inchi": "InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2" + }, + "molarweight": 74.019, + "model_record": { + "m": 2.15097, + "sigma": 3.58444, + "epsilon_k": 326.05227, + "mu": 1.85 + } + }, + { + "identifier": { + "cas": "1074-17-5", + "name": "o-propyltoluene", + "iupac_name": "1-methyl-2-propylbenzene", + "smiles": "CCCc1ccccc1C", + "inchi": "InChI=1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.73733, + "sigma": 3.84255, + "epsilon_k": 286.07653 + } + }, + { + "identifier": { + "cas": "661-97-2", + "name": "1,2-dichlorohexafluoropropane", + "iupac_name": "1,2-dichloro-1,1,2,3,3,3-hexafluoropropane", + "smiles": "FC(F)(F)C(F)(Cl)C(F)(F)Cl", + "inchi": "InChI=1S/C3Cl2F6/c4-1(6,2(5,7)8)3(9,10)11" + }, + "molarweight": 219.928, + "model_record": { + "m": 2.92332, + "sigma": 3.85802, + "epsilon_k": 215.52046 + } + }, + { + "identifier": { + "cas": "627-13-4", + "name": "n-propylnitrate", + "iupac_name": "propyl nitrate", + "smiles": "CCCO[N+](=O)[O-]", + "inchi": "InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3" + }, + "molarweight": 105.043, + "model_record": { + "m": 3.41489, + "sigma": 3.38511, + "epsilon_k": 258.72139 + } + }, + { + "identifier": { + "cas": "141-05-9", + "name": "diethyl maleate", + "iupac_name": "diethyl (z)-but-2-enedioate", + "smiles": "CCOC(=O)/C=C\\C(=O)OCC", + "inchi": "InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-" + }, + "molarweight": 172.074, + "model_record": { + "m": 6.06371, + "sigma": 3.36365, + "epsilon_k": 242.80051, + "mu": 2.56 + } + }, + { + "identifier": { + "cas": "13550-49-7", + "name": "ammonia-d3", + "smiles": "[2H]N([2H])[2H]", + "inchi": "InChI=1S/H3N/h1H3/i/hD3" + }, + "molarweight": 17.027, + "model_record": { + "m": 2.77559, + "sigma": 2.0918, + "epsilon_k": 129.26607, + "kappa_ab": 0.9, + "epsilon_k_ab": 1233.55723, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "558-30-5", + "name": "2,2-dimethyloxirane", + "iupac_name": "2,2-dimethyloxirane", + "smiles": "CC1(C)CO1", + "inchi": "InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3" + }, + "molarweight": 72.058, + "model_record": { + "m": 2.93339, + "sigma": 3.36355, + "epsilon_k": 238.26391 + } + }, + { + "identifier": { + "cas": "108-05-4", + "name": "vinyl acetate", + "iupac_name": "ethenyl acetate", + "smiles": "C=COC(C)=O", + "inchi": "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" + }, + "molarweight": 86.037, + "model_record": { + "m": 3.4349, + "sigma": 3.25832, + "epsilon_k": 231.07879, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "302-01-2", + "name": "hydrazine", + "iupac_name": "hydrazine", + "smiles": "NN", + "inchi": "InChI=1S/H4N2/c1-2/h1-2H2" + }, + "molarweight": 32.037, + "model_record": { + "m": 3.4085, + "sigma": 2.31839, + "epsilon_k": 155.08363, + "kappa_ab": 0.46362, + "epsilon_k_ab": 1429.71353, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "7803-52-3", + "name": "stibine", + "iupac_name": "stibane", + "smiles": "[H].[H].[H].[Sb]", + "inchi": "InChI=1S/Sb.3H" + }, + "molarweight": 123.927, + "model_record": { + "m": 1.30503, + "sigma": 3.84135, + "epsilon_k": 309.98249 + } + }, + { + "identifier": { + "cas": "123-38-6", + "name": "propanal", + "iupac_name": "propanal", + "smiles": "CCC=O", + "inchi": "InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3" + }, + "molarweight": 58.042, + "model_record": { + "m": 2.56038, + "sigma": 3.31135, + "epsilon_k": 242.9782, + "mu": 2.52 + } + }, + { + "identifier": { + "cas": "115-25-3", + "name": "perfluorocyclobutane [rc318]", + "iupac_name": "1,1,2,2,3,3,4,4-octafluorocyclobutane", + "smiles": "FC1(F)C(F)(F)C(F)(F)C1(F)F", + "inchi": "InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" + }, + "molarweight": 199.987, + "model_record": { + "m": 3.62556, + "sigma": 3.40444, + "epsilon_k": 167.17625 + } + }, + { + "identifier": { + "cas": "509-14-8", + "name": "tetranitromethane", + "iupac_name": "tetranitromethane", + "smiles": "O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]", + "inchi": "InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13" + }, + "molarweight": 195.972, + "model_record": { + "m": 4.00632, + "sigma": 3.40775, + "epsilon_k": 243.79856 + } + }, + { + "identifier": { + "cas": "112-88-9", + "name": "1-octadecene", + "iupac_name": "octadec-1-ene", + "smiles": "C=CCCCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3" + }, + "molarweight": 252.282, + "model_record": { + "m": 8.74357, + "sigma": 3.69538, + "epsilon_k": 235.99113 + } + }, + { + "identifier": { + "cas": "67-66-3", + "name": "chloroform", + "iupac_name": "chloroform", + "smiles": "ClC(Cl)Cl", + "inchi": "InChI=1S/CHCl3/c2-1(3)4/h1H" + }, + "molarweight": 117.914, + "model_record": { + "m": 2.50983, + "sigma": 3.43821, + "epsilon_k": 270.98618, + "mu": 1.01 + } + }, + { + "identifier": { + "cas": "6418-41-3", + "name": "3-methyltridecane", + "iupac_name": "3-methyltridecane", + "smiles": "CCCCCCCCCCC(C)CC", + "inchi": "InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)5-2/h14H,4-13H2,1-3H3" + }, + "molarweight": 198.235, + "model_record": { + "m": 5.51058, + "sigma": 4.02287, + "epsilon_k": 260.30624 + } + }, + { + "identifier": { + "cas": "142-82-5", + "name": "heptane", + "iupac_name": "heptane", + "smiles": "CCCCCCC", + "inchi": "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" + }, + "molarweight": 100.125, + "model_record": { + "m": 3.49412, + "sigma": 3.79257, + "epsilon_k": 238.11279 + } + }, + { + "identifier": { + "cas": "105-54-4", + "name": "ethyl butyrate", + "iupac_name": "ethyl butanoate", + "smiles": "CCCC(=O)OCC", + "inchi": "InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 4.08102, + "sigma": 3.49462, + "epsilon_k": 235.4516, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "116-09-6", + "name": "1-hydroxy-2-propanone", + "iupac_name": "1-hydroxypropan-2-one", + "smiles": "CC(=O)CO", + "inchi": "InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3" + }, + "molarweight": 74.037, + "model_record": { + "m": 1.0, + "sigma": 4.33019, + "epsilon_k": 138.52389, + "kappa_ab": 0.00653, + "epsilon_k_ab": 4215.04913, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "2837-89-0", + "name": "1-chloro-1,2,2,2-tetrafluoroethane [r124]", + "iupac_name": "2-chloro-1,1,1,2-tetrafluoroethane", + "smiles": "FC(Cl)C(F)(F)F", + "inchi": "InChI=1S/C2HClF4/c3-1(4)2(5,6)7/h1H" + }, + "molarweight": 135.97, + "model_record": { + "m": 3.01737, + "sigma": 3.32343, + "epsilon_k": 184.87384 + } + }, + { + "identifier": { + "cas": "821-95-4", + "name": "1-undecene", + "iupac_name": "undec-1-ene", + "smiles": "C=CCCCCCCCCC", + "inchi": "InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3" + }, + "molarweight": 154.172, + "model_record": { + "m": 4.83607, + "sigma": 3.85934, + "epsilon_k": 249.31958 + } + }, + { + "identifier": { + "cas": "75-00-3", + "name": "chloroethane", + "iupac_name": "chloroethane", + "smiles": "CCCl", + "inchi": "InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3" + }, + "molarweight": 64.008, + "model_record": { + "m": 2.1914, + "sigma": 3.4313, + "epsilon_k": 239.009, + "mu": 2.05 + } + }, + { + "identifier": { + "cas": "109-75-1", + "name": "allylcyanide", + "iupac_name": "but-3-enenitrile", + "smiles": "C=CCC#N", + "inchi": "InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2" + }, + "molarweight": 67.042, + "model_record": { + "m": 2.76368, + "sigma": 3.41921, + "epsilon_k": 276.23149, + "mu": 3.4 + } + }, + { + "identifier": { + "cas": "4439-20-7", + "name": "n,n'-bis(2-hydroxyethyl)ethylenediamine", + "iupac_name": "2-[2-(2-hydroxyethylamino)ethylamino]ethanol", + "smiles": "OCCNCCNCCO", + "inchi": "InChI=1S/C6H16N2O2/c9-5-3-7-1-2-8-4-6-10/h7-10H,1-6H2" + }, + "molarweight": 148.121, + "model_record": { + "m": 4.38495, + "sigma": 3.65422, + "epsilon_k": 316.92695, + "kappa_ab": 0.01974, + "epsilon_k_ab": 1422.0951, + "na": 4.0, + "nb": 4.0 + } + }, + { + "identifier": { + "cas": "115-07-1", + "name": "propylene", + "iupac_name": "prop-1-ene", + "smiles": "C=CC", + "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" + }, + "molarweight": 42.047, + "model_record": { + "m": 1.95306, + "sigma": 3.53847, + "epsilon_k": 207.73187 + } + }, + { + "identifier": { + "cas": "93-54-9", + "name": "1-phenyl-1-propanol", + "iupac_name": "1-phenylpropan-1-ol", + "smiles": "CCC(O)c1ccccc1", + "inchi": "InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3" + }, + "molarweight": 136.089, + "model_record": { + "m": 3.21885, + "sigma": 3.95653, + "epsilon_k": 311.2734, + "kappa_ab": 0.01842, + "epsilon_k_ab": 2229.55281, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "662-35-1", + "name": "1,1,1,2,2,3,3,4-octafluorobutane [r338ccb]", + "iupac_name": "1,1,1,2,2,3,3,4-octafluorobutane", + "smiles": "FCC(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C4H2F8/c5-1-2(6,7)3(8,9)4(10,11)12/h1H2" + }, + "molarweight": 202.003, + "model_record": { + "m": 4.08907, + "sigma": 3.35655, + "epsilon_k": 177.45231 + } + }, + { + "identifier": { + "cas": "109-05-7", + "name": "2-methylpiperidine", + "iupac_name": "2-methylpiperidine", + "smiles": "CC1CCCCN1", + "inchi": "InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3" + }, + "molarweight": 99.105, + "model_record": { + "m": 2.43311, + "sigma": 4.07332, + "epsilon_k": 300.19529, + "kappa_ab": 0.05202, + "epsilon_k_ab": 956.24133, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "375-82-6", + "name": "1,1-dihydroperfluoroheptanol", + "iupac_name": "2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol", + "smiles": "OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C7H3F13O/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h21H,1H2" + }, + "molarweight": 349.998, + "model_record": { + "m": 5.68148, + "sigma": 3.60554, + "epsilon_k": 197.10418, + "kappa_ab": 0.00415, + "epsilon_k_ab": 2605.40567, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "107-04-0", + "name": "1-bromo-2-chloroethane", + "iupac_name": "1-bromo-2-chloroethane", + "smiles": "ClCCBr", + "inchi": "InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2" + }, + "molarweight": 141.918, + "model_record": { + "m": 2.56319, + "sigma": 3.51395, + "epsilon_k": 305.94412 + } + }, + { + "identifier": { + "cas": "103-65-1", + "name": "propylbenzene", + "iupac_name": "propylbenzene", + "smiles": "CCCc1ccccc1", + "inchi": "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" + }, + "molarweight": 120.094, + "model_record": { + "m": 3.3635, + "sigma": 3.84131, + "epsilon_k": 287.00112 + } + }, + { + "identifier": { + "cas": "592-41-6", + "name": "1-hexene", + "iupac_name": "hex-1-ene", + "smiles": "C=CCCCC", + "inchi": "InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3" + }, + "molarweight": 84.094, + "model_record": { + "m": 3.00344, + "sigma": 3.74536, + "epsilon_k": 236.43528 + } + }, + { + "identifier": { + "cas": "109-79-5", + "name": "n-butylmercaptan", + "iupac_name": "butane-1-thiol", + "smiles": "CCCCS", + "inchi": "InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3" + }, + "molarweight": 90.05, + "model_record": { + "m": 2.76933, + "sigma": 3.72642, + "epsilon_k": 277.33086, + "kappa_ab": 0.01109, + "epsilon_k_ab": 659.55224, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "6032-29-7", + "name": "2-pentanol", + "iupac_name": "pentan-2-ol", + "smiles": "CCCC(C)O", + "inchi": "InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3" + }, + "molarweight": 88.089, + "model_record": { + "m": 2.81475, + "sigma": 3.77949, + "epsilon_k": 260.74414, + "kappa_ab": 0.00314, + "epsilon_k_ab": 2683.67172, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "623-93-8", + "name": "5-nonanol", + "iupac_name": "nonan-5-ol", + "smiles": "CCCCC(O)CCCC", + "inchi": "InChI=1S/C9H20O/c1-3-5-7-9(10)8-6-4-2/h9-10H,3-8H2,1-2H3" + }, + "molarweight": 144.151, + "model_record": { + "m": 6.75491, + "sigma": 3.27587, + "epsilon_k": 217.01646, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3031.99443, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "100-61-8", + "name": "n-methylaniline", + "iupac_name": "n-methylaniline", + "smiles": "CNc1ccccc1", + "inchi": "InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 2.72168, + "sigma": 3.86206, + "epsilon_k": 302.8269, + "kappa_ab": 0.09951, + "epsilon_k_ab": 1972.15484, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "5343-92-0", + "name": "1,2-pentanediol", + "iupac_name": "pentane-1,2-diol", + "smiles": "CCCC(O)CO", + "inchi": "InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3" + }, + "molarweight": 104.084, + "model_record": { + "m": 1.84674, + "sigma": 4.5, + "epsilon_k": 400.20291, + "kappa_ab": 0.0032, + "epsilon_k_ab": 2318.50611, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "556-24-1", + "name": "methyl isovalerate", + "iupac_name": "methyl 3-methylbutanoate", + "smiles": "COC(=O)CC(C)C", + "inchi": "InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 4.17748, + "sigma": 3.45285, + "epsilon_k": 230.94385 + } + }, + { + "identifier": { + "cas": "6863-58-7", + "name": "di-sec-butyl ether", + "iupac_name": "2-butan-2-yloxybutane", + "smiles": "CCC(C)OC(C)CC", + "inchi": "InChI=1S/C8H18O/c1-5-7(3)9-8(4)6-2/h7-8H,5-6H2,1-4H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 3.88483, + "sigma": 3.85808, + "epsilon_k": 237.08157 + } + }, + { + "identifier": { + "cas": "68-12-2", + "name": "n,n-dimethylformamide (dmf)", + "iupac_name": "n,n-dimethylformamide", + "smiles": "CN(C)C=O", + "inchi": "InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3" + }, + "molarweight": 73.053, + "model_record": { + "m": 2.92214, + "sigma": 3.33745, + "epsilon_k": 285.39167, + "mu": 3.86 + } + }, + { + "identifier": { + "cas": "103-71-9", + "name": "phenyl isocyanate", + "iupac_name": "isocyanatobenzene", + "smiles": "O=C=Nc1ccccc1", + "inchi": "InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H" + }, + "molarweight": 119.037, + "model_record": { + "m": 3.04118, + "sigma": 3.68196, + "epsilon_k": 311.53357, + "mu": 2.42 + } + }, + { + "identifier": { + "cas": "108-41-8", + "name": "m-chlorotoluene", + "iupac_name": "1-chloro-3-methylbenzene", + "smiles": "Cc1cccc(Cl)c1", + "inchi": "InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3" + }, + "molarweight": 126.024, + "model_record": { + "m": 3.01284, + "sigma": 3.78371, + "epsilon_k": 312.30087 + } + }, + { + "identifier": { + "cas": "497-26-7", + "name": "2-methyl-1,3-dioxolane", + "iupac_name": "2-methyl-1,3-dioxolane", + "smiles": "CC1OCCO1", + "inchi": "InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3" + }, + "molarweight": 88.052, + "model_record": { + "m": 3.69001, + "sigma": 3.15282, + "epsilon_k": 230.33569, + "mu": 1.21 + } + }, + { + "identifier": { + "cas": "78-97-7", + "name": "2-hydroxy propionitrile", + "iupac_name": "2-hydroxypropanenitrile", + "smiles": "CC(O)C#N", + "inchi": "InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3" + }, + "molarweight": 71.037, + "model_record": { + "m": 1.08926, + "sigma": 4.44925, + "epsilon_k": 211.0049, + "kappa_ab": 0.00126, + "epsilon_k_ab": 4999.99998, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "7351-61-3", + "name": "2-methyl-2-propenoic acid 3-(trichlorosilyl)propyl ester", + "iupac_name": "3-trichlorosilylpropyl 2-methylprop-2-enoate", + "smiles": "C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl", + "inchi": "InChI=1S/C7H11Cl3O2Si/c1-6(2)7(11)12-4-3-5-13(8,9)10/h1,3-5H2,2H3" + }, + "molarweight": 259.959, + "model_record": { + "m": 19.52397, + "sigma": 2.36654, + "epsilon_k": 155.91124 + } + }, + { + "identifier": { + "cas": "107-02-8", + "name": "acrolein", + "iupac_name": "prop-2-enal", + "smiles": "C=CC=O", + "inchi": "InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2" + }, + "molarweight": 56.026, + "model_record": { + "m": 2.52214, + "sigma": 3.255, + "epsilon_k": 232.73171, + "mu": 3.04 + } + }, + { + "identifier": { + "cas": "78-86-4", + "name": "sec-butyl chloride", + "iupac_name": "2-chlorobutane", + "smiles": "CCC(C)Cl", + "inchi": "InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3" + }, + "molarweight": 92.039, + "model_record": { + "m": 2.58818, + "sigma": 3.75701, + "epsilon_k": 260.48671, + "mu": 2.1 + } + }, + { + "identifier": { + "cas": "10545-99-0", + "name": "sulfur dichloride", + "iupac_name": "chloro thiohypochlorite", + "smiles": "ClSCl", + "inchi": "InChI=1S/Cl2S/c1-3-2" + }, + "molarweight": 101.91, + "model_record": { + "m": 2.11157, + "sigma": 3.40861, + "epsilon_k": 305.13997 + } + }, + { + "identifier": { + "cas": "74-89-5", + "name": "methylamine", + "iupac_name": "methanamine", + "smiles": "CN", + "inchi": "InChI=1S/CH5N/c1-2/h2H2,1H3" + }, + "molarweight": 31.042, + "model_record": { + "m": 2.48304, + "sigma": 2.85375, + "epsilon_k": 212.82483, + "kappa_ab": 0.10474, + "epsilon_k_ab": 610.87229, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1122-60-7", + "name": "nitrocyclohexane", + "iupac_name": "nitrocyclohexane", + "smiles": "O=[N+]([O-])C1CCCCC1", + "inchi": "InChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2" + }, + "molarweight": 129.079, + "model_record": { + "m": 3.36571, + "sigma": 3.70945, + "epsilon_k": 324.88581 + } + }, + { + "identifier": { + "cas": "6742-54-7", + "name": "1-phenylundecane", + "iupac_name": "undecylbenzene", + "smiles": "CCCCCCCCCCCc1ccccc1", + "inchi": "InChI=1S/C17H28/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h10,12-13,15-16H,2-9,11,14H2,1H3" + }, + "molarweight": 232.219, + "model_record": { + "m": 6.50714, + "sigma": 3.90016, + "epsilon_k": 270.77217 + } + }, + { + "identifier": { + "cas": "763-69-9", + "name": "propionic acid,beta ethoxy,ethyl ester", + "iupac_name": "ethyl 3-ethoxypropanoate", + "smiles": "CCOCCC(=O)OCC", + "inchi": "InChI=1S/C7H14O3/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3" + }, + "molarweight": 146.094, + "model_record": { + "m": 4.80852, + "sigma": 3.50647, + "epsilon_k": 242.12739 + } + }, + { + "identifier": { + "cas": "124-10-7", + "name": "tetradecanoic acid methyl ester", + "iupac_name": "methyl tetradecanoate", + "smiles": "CCCCCCCCCCCCCC(=O)OC", + "inchi": "InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3" + }, + "molarweight": 242.225, + "model_record": { + "m": 7.41351, + "sigma": 3.74564, + "epsilon_k": 248.9239, + "mu": 1.61 + } + }, + { + "identifier": { + "cas": "71-23-8", + "name": "1-propanol", + "iupac_name": "propan-1-ol", + "smiles": "CCCO", + "inchi": "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3" + }, + "molarweight": 60.058, + "model_record": { + "m": 3.64801, + "sigma": 3.01354, + "epsilon_k": 213.86818, + "kappa_ab": 0.03853, + "epsilon_k_ab": 1980.96875, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "4860-03-1", + "name": "1-chlorohexadecane", + "iupac_name": "1-chlorohexadecane", + "smiles": "CCCCCCCCCCCCCCCCCl", + "inchi": "InChI=1S/C16H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3" + }, + "molarweight": 260.227, + "model_record": { + "m": 12.20003, + "sigma": 3.21902, + "epsilon_k": 210.28436 + } + }, + { + "identifier": { + "cas": "14290-92-7", + "name": "ethyl-tert-butyl sulfide", + "iupac_name": "2-ethylsulfanyl-2-methylpropane", + "smiles": "CCSC(C)(C)C", + "inchi": "InChI=1S/C6H14S/c1-5-7-6(2,3)4/h5H2,1-4H3" + }, + "molarweight": 118.082, + "model_record": { + "m": 3.21331, + "sigma": 3.90645, + "epsilon_k": 264.67979, + "mu": 1.64 + } + }, + { + "identifier": { + "cas": "617-86-7", + "name": "triethylsilane", + "iupac_name": "triethylsilane", + "smiles": "CC[SiH](CC)CC", + "inchi": "InChI=1S/C6H16Si/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3" + }, + "molarweight": 116.102, + "model_record": { + "m": 3.56327, + "sigma": 3.87224, + "epsilon_k": 240.79669 + } + }, + { + "identifier": { + "cas": "625-86-5", + "name": "2,5-dimethylfuran", + "iupac_name": "2,5-dimethylfuran", + "smiles": "Cc1ccc(C)o1", + "inchi": "InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3" + }, + "molarweight": 96.058, + "model_record": { + "m": 3.56512, + "sigma": 3.39067, + "epsilon_k": 239.39843 + } + }, + { + "identifier": { + "cas": "55000-55-0", + "name": "7-butyl-1-hexylnaphthalene", + "iupac_name": "7-butyl-1-hexylnaphthalene", + "smiles": "CCCCCCc1cccc2ccc(CCCC)cc12", + "inchi": "InChI=1S/C20H28/c1-3-5-7-8-11-18-12-9-13-19-15-14-17(10-6-4-2)16-20(18)19/h9,12-16H,3-8,10-11H2,1-2H3" + }, + "molarweight": 268.219, + "model_record": { + "m": 6.59189, + "sigma": 3.98367, + "epsilon_k": 293.53713 + } + }, + { + "identifier": { + "cas": "4549-31-9", + "name": "1,7-dibromoheptane", + "iupac_name": "1,7-dibromoheptane", + "smiles": "BrCCCCCCCBr", + "inchi": "InChI=1S/C7H14Br2/c8-6-4-2-1-3-5-7-9/h1-7H2" + }, + "molarweight": 255.946, + "model_record": { + "m": 5.76383, + "sigma": 3.43526, + "epsilon_k": 267.6361 + } + }, + { + "identifier": { + "cas": "89-61-2", + "name": "2,5-dichloronitrobenzol", + "iupac_name": "1,4-dichloro-2-nitrobenzene", + "smiles": "O=[N+]([O-])c1cc(Cl)ccc1Cl", + "inchi": "InChI=1S/C6H3Cl2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H" + }, + "molarweight": 190.954, + "model_record": { + "m": 3.8137, + "sigma": 3.64374, + "epsilon_k": 340.876 + } + }, + { + "identifier": { + "cas": "78-88-6", + "name": "2,3-dichloropropene", + "iupac_name": "2,3-dichloroprop-1-ene", + "smiles": "C=C(Cl)CCl", + "inchi": "InChI=1S/C3H4Cl2/c1-3(5)2-4/h1-2H2" + }, + "molarweight": 109.969, + "model_record": { + "m": 3.05822, + "sigma": 3.38941, + "epsilon_k": 262.25539, + "mu": 1.74 + } + }, + { + "identifier": { + "cas": "103-76-4", + "name": "n-(2-hydroxyethyl)piperazine", + "iupac_name": "2-piperazin-1-ylethanol", + "smiles": "OCCN1CCNCC1", + "inchi": "InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2" + }, + "molarweight": 130.111, + "model_record": { + "m": 2.96706, + "sigma": 3.98397, + "epsilon_k": 353.41088, + "kappa_ab": 0.00881, + "epsilon_k_ab": 1532.90456, + "na": 2.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "10035-10-6", + "name": "hydrogen bromide", + "iupac_name": "bromane", + "smiles": "Br", + "inchi": "InChI=1S/BrH/h1H" + }, + "molarweight": 79.926, + "model_record": { + "m": 1.39367, + "sigma": 3.25377, + "epsilon_k": 242.22684, + "mu": 0.82 + } + }, + { + "identifier": { + "cas": "999-97-3", + "name": "hexamethyldisilazane", + "iupac_name": "[dimethyl-(trimethylsilylamino)silyl]methane", + "smiles": "C[Si](C)(C)N[Si](C)(C)C", + "inchi": "InChI=1S/C6H19NSi2/c1-8(2,3)7-9(4,5)6/h7H,1-6H3" + }, + "molarweight": 161.106, + "model_record": { + "m": 3.68435, + "sigma": 4.20139, + "epsilon_k": 241.78904, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0052, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "64-04-0", + "name": "1-amino-2-phenyl-ethane", + "iupac_name": "2-phenylethanamine", + "smiles": "NCCc1ccccc1", + "inchi": "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2" + }, + "molarweight": 121.089, + "model_record": { + "m": 4.16377, + "sigma": 3.49019, + "epsilon_k": 274.53673, + "kappa_ab": 0.9, + "epsilon_k_ab": 334.27483, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7642-04-8", + "name": "cis-2-octene", + "iupac_name": "(z)-oct-2-ene", + "smiles": "C/C=C\\CCCCC", + "inchi": "InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3-" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.31024, + "sigma": 3.96513, + "epsilon_k": 263.2299 + } + }, + { + "identifier": { + "cas": "75-26-3", + "name": "isopropyl bromide", + "iupac_name": "2-bromopropane", + "smiles": "CC(C)Br", + "inchi": "InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3" + }, + "molarweight": 121.973, + "model_record": { + "m": 2.16309, + "sigma": 3.84311, + "epsilon_k": 281.23985, + "mu": 2.21 + } + }, + { + "identifier": { + "cas": "585-79-5", + "name": "m-bromonitrobenzene", + "iupac_name": "1-bromo-3-nitrobenzene", + "smiles": "O=[N+]([O-])c1cccc(Br)c1", + "inchi": "InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H" + }, + "molarweight": 200.943, + "model_record": { + "m": 3.691, + "sigma": 3.58871, + "epsilon_k": 344.22279 + } + }, + { + "identifier": { + "cas": "100-74-3", + "name": "4-ethylmorpholine", + "iupac_name": "4-ethylmorpholine", + "smiles": "CCN1CCOCC1", + "inchi": "InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3" + }, + "molarweight": 115.1, + "model_record": { + "m": 3.28524, + "sigma": 3.74346, + "epsilon_k": 278.33547, + "mu": 1.45 + } + }, + { + "identifier": { + "cas": "77-76-9", + "name": "2,2-dimethoxypropane", + "iupac_name": "2,2-dimethoxypropane", + "smiles": "COC(C)(C)OC", + "inchi": "InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3" + }, + "molarweight": 104.084, + "model_record": { + "m": 3.54908, + "sigma": 3.53176, + "epsilon_k": 227.1587 + } + }, + { + "identifier": { + "cas": "3426-89-9", + "name": "phenyldichlorophosphite", + "iupac_name": "dichloro(phenoxy)phosphane", + "smiles": "ClP(Cl)Oc1ccccc1", + "inchi": "InChI=1S/C6H5Cl2OP/c7-10(8)9-6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 193.946, + "model_record": { + "m": 4.78249, + "sigma": 3.47877, + "epsilon_k": 268.65708 + } + }, + { + "identifier": { + "cas": "56-18-8", + "name": "bis(3-aminopropyl)amine", + "iupac_name": "n'-(3-aminopropyl)propane-1,3-diamine", + "smiles": "NCCCNCCCN", + "inchi": "InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2" + }, + "molarweight": 131.142, + "model_record": { + "m": 2.27446, + "sigma": 4.5, + "epsilon_k": 50.0, + "kappa_ab": 0.05812, + "epsilon_k_ab": 2392.33892, + "na": 3.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "80-10-4", + "name": "dichlorodiphenylsilane", + "iupac_name": "dichloro(diphenyl)silane", + "smiles": "Cl[Si](Cl)(c1ccccc1)c1ccccc1", + "inchi": "InChI=1S/C12H10Cl2Si/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" + }, + "molarweight": 251.993, + "model_record": { + "m": 4.89593, + "sigma": 3.93899, + "epsilon_k": 311.46875, + "mu": 2.58 + } + }, + { + "identifier": { + "cas": "57160-72-2", + "name": "5-methylnonadecane", + "iupac_name": "5-methylnonadecane", + "smiles": "CCCCCCCCCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C20H42/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-20(3)18-7-5-2/h20H,4-19H2,1-3H3" + }, + "molarweight": 282.329, + "model_record": { + "m": 7.77179, + "sigma": 4.0131, + "epsilon_k": 257.50315 + } + }, + { + "identifier": { + "cas": "60-01-5", + "name": "butanoic acid-1,2,3-propanetriyl ester", + "iupac_name": "2,3-di(butanoyloxy)propyl butanoate", + "smiles": "CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC", + "inchi": "InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3" + }, + "molarweight": 302.173, + "model_record": { + "m": 9.53809, + "sigma": 3.47201, + "epsilon_k": 231.64577 + } + }, + { + "identifier": { + "cas": "33021-02-2", + "name": "2-methyl-1-tert-butoxypropane", + "iupac_name": "2-methyl-1-[(2-methylpropan-2-yl)oxy]propane", + "smiles": "CC(C)COC(C)(C)C", + "inchi": "InChI=1S/C8H18O/c1-7(2)6-9-8(3,4)5/h7H,6H2,1-5H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 4.26695, + "sigma": 3.73476, + "epsilon_k": 220.20777 + } + }, + { + "identifier": { + "cas": "375-03-1", + "name": "1,1,1,2,2,3,3-heptafluoro-3-methoxypropane [hfe347mcc]", + "iupac_name": "1,1,1,2,2,3,3-heptafluoro-3-methoxypropane", + "smiles": "COC(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C4H3F7O/c1-12-4(10,11)2(5,6)3(7,8)9/h1H3" + }, + "molarweight": 200.007, + "model_record": { + "m": 3.83547, + "sigma": 3.52157, + "epsilon_k": 186.33573 + } + }, + { + "identifier": { + "cas": "2730-62-3", + "name": "2-chloro-3,3,3-trifluoropropene", + "iupac_name": "2-chloro-3,3,3-trifluoroprop-1-ene", + "smiles": "C=C(Cl)C(F)(F)F", + "inchi": "InChI=1S/C3H2ClF3/c1-2(4)3(5,6)7/h1H2" + }, + "molarweight": 129.98, + "model_record": { + "m": 2.6848, + "sigma": 3.59069, + "epsilon_k": 215.10285 + } + }, + { + "identifier": { + "cas": "106-98-9", + "name": "1-butene", + "iupac_name": "but-1-ene", + "smiles": "C=CCC", + "inchi": "InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3" + }, + "molarweight": 56.063, + "model_record": { + "m": 1.9712, + "sigma": 3.84602, + "epsilon_k": 240.79304 + } + }, + { + "identifier": { + "cas": "513-86-0", + "name": "3-hydroxy-2-butanone", + "iupac_name": "3-hydroxybutan-2-one", + "smiles": "CC(=O)C(C)O", + "inchi": "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3" + }, + "molarweight": 88.052, + "model_record": { + "m": 1.86561, + "sigma": 4.12089, + "epsilon_k": 389.8993, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2989.63941, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "1719-53-5", + "name": "dichlorodiethylsilane", + "iupac_name": "dichloro(diethyl)silane", + "smiles": "CC[Si](Cl)(Cl)CC", + "inchi": "InChI=1S/C4H10Cl2Si/c1-3-7(5,6)4-2/h3-4H2,1-2H3" + }, + "molarweight": 155.993, + "model_record": { + "m": 3.32894, + "sigma": 3.90791, + "epsilon_k": 264.23698, + "mu": 2.39 + } + }, + { + "identifier": { + "cas": "919-31-3", + "name": "2-cyanoethyltriethoxysilane", + "iupac_name": "3-triethoxysilylpropanenitrile", + "smiles": "CCO[Si](CCC#N)(OCC)OCC", + "inchi": "InChI=1S/C9H19NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-7,9H2,1-3H3" + }, + "molarweight": 217.113, + "model_record": { + "m": 5.87162, + "sigma": 3.73661, + "epsilon_k": 250.22479 + } + }, + { + "identifier": { + "cas": "628-17-1", + "name": "1-iodopentane", + "iupac_name": "1-iodopentane", + "smiles": "CCCCCI", + "inchi": "InChI=1S/C5H11I/c1-2-3-4-5-6/h2-5H2,1H3" + }, + "molarweight": 197.991, + "model_record": { + "m": 3.58322, + "sigma": 3.6715, + "epsilon_k": 275.06121 + } + }, + { + "identifier": { + "cas": "78-93-3", + "name": "2-butanone", + "iupac_name": "butan-2-one", + "smiles": "CCC(C)=O", + "inchi": "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3" + }, + "molarweight": 72.058, + "model_record": { + "m": 2.98582, + "sigma": 3.39936, + "epsilon_k": 235.58738, + "mu": 3.3 + } + }, + { + "identifier": { + "cas": "564-02-3", + "name": "2,2,3-trimethylpentane", + "iupac_name": "2,2,3-trimethylpentane", + "smiles": "CCC(C)C(C)(C)C", + "inchi": "InChI=1S/C8H18/c1-6-7(2)8(3,4)5/h7H,6H2,1-5H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.07212, + "sigma": 4.0839, + "epsilon_k": 261.52779 + } + }, + { + "identifier": { + "cas": "108-82-7", + "name": "2,6-dimethyl-4-heptanol", + "iupac_name": "2,6-dimethylheptan-4-ol", + "smiles": "CC(C)CC(O)CC(C)C", + "inchi": "InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3" + }, + "molarweight": 144.151, + "model_record": { + "m": 2.77168, + "sigma": 4.5, + "epsilon_k": 279.91148, + "kappa_ab": 0.00178, + "epsilon_k_ab": 3475.76808, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "77-47-4", + "name": "perchlorocyclopentadiene", + "iupac_name": "1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene", + "smiles": "ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl", + "inchi": "InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8" + }, + "molarweight": 269.813, + "model_record": { + "m": 4.23003, + "sigma": 3.75166, + "epsilon_k": 300.98394, + "mu": 1.05 + } + }, + { + "identifier": { + "cas": "107-41-5", + "name": "2-methyl-2,4-pentanediol", + "iupac_name": "2-methylpentane-2,4-diol", + "smiles": "CC(O)CC(C)(C)O", + "inchi": "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3" + }, + "molarweight": 118.099, + "model_record": { + "m": 2.13221, + "sigma": 4.5, + "epsilon_k": 295.2972, + "kappa_ab": 0.01088, + "epsilon_k_ab": 2328.21468, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "620-17-7", + "name": "3-ethylphenol", + "iupac_name": "3-ethylphenol", + "smiles": "CCc1cccc(O)c1", + "inchi": "InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3" + }, + "molarweight": 122.073, + "model_record": { + "m": 3.98587, + "sigma": 3.51879, + "epsilon_k": 293.91226, + "kappa_ab": 0.03197, + "epsilon_k_ab": 1678.33653, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "556-67-2", + "name": "octamethylcyclotetrasiloxane", + "iupac_name": "2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane", + "smiles": "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1", + "inchi": "InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3" + }, + "molarweight": 296.075, + "model_record": { + "m": 6.09764, + "sigma": 4.02937, + "epsilon_k": 207.93704 + } + }, + { + "identifier": { + "cas": "307-99-3", + "name": "1h,8h-perfluorooctane", + "iupac_name": "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane", + "smiles": "FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F", + "inchi": "InChI=1S/C8H2F16/c9-1(10)3(13,14)5(17,18)7(21,22)8(23,24)6(19,20)4(15,16)2(11)12/h1-2H" + }, + "molarweight": 401.99, + "model_record": { + "m": 5.44332, + "sigma": 3.76792, + "epsilon_k": 202.8528 + } + }, + { + "identifier": { + "cas": "1814-88-6", + "name": "1,1,1,2,2-pentafluoropropane", + "iupac_name": "1,1,1,2,2-pentafluoropropane", + "smiles": "CC(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C3H3F5/c1-2(4,5)3(6,7)8/h1H3" + }, + "molarweight": 134.015, + "model_record": { + "m": 3.1076, + "sigma": 3.39587, + "epsilon_k": 175.68124 + } + }, + { + "identifier": { + "cas": "95-73-8", + "name": "2,4-dichlorotoluene", + "iupac_name": "2,4-dichloro-1-methylbenzene", + "smiles": "Cc1ccc(Cl)cc1Cl", + "inchi": "InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3" + }, + "molarweight": 159.985, + "model_record": { + "m": 3.36682, + "sigma": 3.77313, + "epsilon_k": 317.46767, + "mu": 1.95 + } + }, + { + "identifier": { + "cas": "6418-47-9", + "name": "3-methylheneicosane", + "iupac_name": "3-methylhenicosane", + "smiles": "CCCCCCCCCCCCCCCCCCC(C)CC", + "inchi": "InChI=1S/C22H46/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)5-2/h22H,4-21H2,1-3H3" + }, + "molarweight": 310.36, + "model_record": { + "m": 9.17236, + "sigma": 3.90739, + "epsilon_k": 249.07771 + } + }, + { + "identifier": { + "cas": "124-12-9", + "name": "octanenitrile", + "iupac_name": "octanenitrile", + "smiles": "CCCCCCCC#N", + "inchi": "InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3" + }, + "molarweight": 125.12, + "model_record": { + "m": 4.07552, + "sigma": 3.74611, + "epsilon_k": 286.94506 + } + }, + { + "identifier": { + "cas": "2216-51-5", + "name": "(1r,2s,5r)-(-)-2-isopropyl-5-methyl-cyclohexanol", + "iupac_name": "(1r,2s,5r)-5-methyl-2-propan-2-ylcyclohexan-1-ol", + "smiles": "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O", + "inchi": "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1" + }, + "molarweight": 156.151, + "model_record": { + "m": 3.80053, + "sigma": 4.03284, + "epsilon_k": 294.34588, + "kappa_ab": 0.00178, + "epsilon_k_ab": 2640.49485, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7783-66-6", + "name": "iodine fluoride ", + "iupac_name": "pentafluoro-lambda5-iodane", + "smiles": "FI(F)(F)(F)F", + "inchi": "InChI=1S/F5I/c1-6(2,3,4)5" + }, + "molarweight": 221.896, + "model_record": { + "m": 4.47908, + "sigma": 2.71264, + "epsilon_k": 224.82944 + } + }, + { + "identifier": { + "cas": "64-18-6", + "name": "formic acid", + "iupac_name": "formic acid", + "smiles": "O=CO", + "inchi": "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)" + }, + "molarweight": 46.005, + "model_record": { + "m": 1.83695, + "sigma": 2.97665, + "epsilon_k": 191.73238, + "kappa_ab": 0.60493, + "epsilon_k_ab": 2287.69614, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "106-27-4", + "name": "isoamyl butyrate", + "iupac_name": "3-methylbutyl butanoate", + "smiles": "CCCC(=O)OCCC(C)C", + "inchi": "InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3" + }, + "molarweight": 158.131, + "model_record": { + "m": 4.32649, + "sigma": 3.86864, + "epsilon_k": 257.58553 + } + }, + { + "identifier": { + "cas": "1191-87-3", + "name": "penta ethylene glycol dimethyl ether", + "iupac_name": "1-methoxy-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethane", + "smiles": "COCCOCCOCCOCCOCCOC", + "inchi": "InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3" + }, + "molarweight": 266.173, + "model_record": { + "m": 4.49672, + "sigma": 4.39623, + "epsilon_k": 342.24329 + } + }, + { + "identifier": { + "cas": "107-19-7", + "name": "2-propyn-1-ol", + "iupac_name": "prop-2-yn-1-ol", + "smiles": "C#CCO", + "inchi": "InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2" + }, + "molarweight": 56.026, + "model_record": { + "m": 1.41083, + "sigma": 3.946, + "epsilon_k": 453.72285, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2544.80628, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "625-50-3", + "name": "n-ethylacetamide", + "iupac_name": "n-ethylacetamide", + "smiles": "CCN=C(C)O", + "inchi": "InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)" + }, + "molarweight": 87.068, + "model_record": { + "m": 1.579, + "sigma": 4.5, + "epsilon_k": 475.98222, + "kappa_ab": 0.00116, + "epsilon_k_ab": 3078.16009, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "611-32-5", + "name": "8-methylquinoline", + "iupac_name": "8-methylquinoline", + "smiles": "Cc1cccc2cccnc12", + "inchi": "InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3" + }, + "molarweight": 143.073, + "model_record": { + "m": 3.4651, + "sigma": 3.81371, + "epsilon_k": 346.42185, + "mu": 1.86 + } + }, + { + "identifier": { + "cas": "5419-55-6", + "name": "boric acid, triisopropyl ester", + "iupac_name": "tripropan-2-yl borate", + "smiles": "CC(C)OB(OC(C)C)OC(C)C", + "inchi": "InChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3" + }, + "molarweight": 188.158, + "model_record": { + "m": 5.27377, + "sigma": 3.83198, + "epsilon_k": 208.51683 + } + }, + { + "identifier": { + "cas": "98-08-8", + "name": "1',1',1'-trifluorotoluene", + "iupac_name": "trifluoromethylbenzene", + "smiles": "FC(F)(F)c1ccccc1", + "inchi": "InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 146.034, + "model_record": { + "m": 3.52315, + "sigma": 3.62229, + "epsilon_k": 237.17303, + "mu": 2.86 + } + }, + { + "identifier": { + "cas": "79-41-4", + "name": "methacrylic acid", + "iupac_name": "2-methylprop-2-enoic acid", + "smiles": "C=C(C)C(=O)O", + "inchi": "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" + }, + "molarweight": 86.037, + "model_record": { + "m": 3.93398, + "sigma": 3.12103, + "epsilon_k": 274.19259, + "kappa_ab": 0.00047, + "epsilon_k_ab": 2643.83687, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "123-76-2", + "name": "levulinic acid", + "iupac_name": "4-oxopentanoic acid", + "smiles": "CC(=O)CCC(=O)O", + "inchi": "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)" + }, + "molarweight": 116.047, + "model_record": { + "m": 1.6668, + "sigma": 4.5, + "epsilon_k": 365.82606, + "kappa_ab": 0.00044, + "epsilon_k_ab": 5000.0, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "616-44-4", + "name": "3-methyl thiophene", + "iupac_name": "3-methylthiophene", + "smiles": "Cc1ccsc1", + "inchi": "InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3" + }, + "molarweight": 98.019, + "model_record": { + "m": 2.74453, + "sigma": 3.6238, + "epsilon_k": 296.88179, + "mu": 0.82 + } + }, + { + "identifier": { + "cas": "56-81-5", + "name": "glycerol", + "iupac_name": "propane-1,2,3-triol", + "smiles": "OCC(O)CO", + "inchi": "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" + }, + "molarweight": 92.047, + "model_record": { + "m": 1.77398, + "sigma": 4.12228, + "epsilon_k": 408.59876, + "kappa_ab": 0.01123, + "epsilon_k_ab": 2063.85002, + "na": 3.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "6418-45-7", + "name": "3-methylnonadecane", + "iupac_name": "3-methylnonadecane", + "smiles": "CCCCCCCCCCCCCCCCC(C)CC", + "inchi": "InChI=1S/C20H42/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h20H,4-19H2,1-3H3" + }, + "molarweight": 282.329, + "model_record": { + "m": 8.11607, + "sigma": 3.95237, + "epsilon_k": 253.11292 + } + }, + { + "identifier": { + "cas": "75-52-5", + "name": "nitromethane", + "iupac_name": "nitromethane", + "smiles": "C[N+](=O)[O-]", + "inchi": "InChI=1S/CH3NO2/c1-2(3)4/h1H3" + }, + "molarweight": 61.016, + "model_record": { + "m": 2.60897, + "sigma": 3.05296, + "epsilon_k": 251.16461, + "mu": 3.46 + } + }, + { + "identifier": { + "cas": "21460-36-6", + "name": "1,2-propylene glycol 1-allyl ether", + "iupac_name": "1-prop-2-enoxypropan-2-ol", + "smiles": "C=CCOCC(C)O", + "inchi": "InChI=1S/C6H12O2/c1-3-4-8-5-6(2)7/h3,6-7H,1,4-5H2,2H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 1.99316, + "sigma": 4.5, + "epsilon_k": 357.15401, + "kappa_ab": 0.00313, + "epsilon_k_ab": 2114.14462, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "544-63-8", + "name": "myristic acid", + "iupac_name": "tetradecanoic acid", + "smiles": "CCCCCCCCCCCCCC(=O)O", + "inchi": "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" + }, + "molarweight": 228.209, + "model_record": { + "m": 4.85659, + "sigma": 4.2871, + "epsilon_k": 301.53096, + "kappa_ab": 0.00229, + "epsilon_k_ab": 4019.06681, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "106-43-4", + "name": "p-chlorotoluene", + "iupac_name": "1-chloro-4-methylbenzene", + "smiles": "Cc1ccc(Cl)cc1", + "inchi": "InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3" + }, + "molarweight": 126.024, + "model_record": { + "m": 2.99979, + "sigma": 3.79367, + "epsilon_k": 310.00326, + "mu": 2.21 + } + }, + { + "identifier": { + "cas": "92-94-4", + "name": "p-terphenyl", + "iupac_name": "1,4-diphenylbenzene", + "smiles": "c1ccc(-c2ccc(-c3ccccc3)cc2)cc1", + "inchi": "InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H" + }, + "molarweight": 230.11, + "model_record": { + "m": 5.79208, + "sigma": 3.75448, + "epsilon_k": 329.83425 + } + }, + { + "identifier": { + "cas": "1636-39-1", + "name": "bicyclopentyl", + "iupac_name": "cyclopentylcyclopentane", + "smiles": "C1CCC(C2CCCC2)C1", + "inchi": "InChI=1S/C10H18/c1-2-6-9(5-1)10-7-3-4-8-10/h9-10H,1-8H2" + }, + "molarweight": 138.141, + "model_record": { + "m": 3.59902, + "sigma": 3.93725, + "epsilon_k": 294.52487 + } + }, + { + "identifier": { + "cas": "623-21-2", + "name": "furfuryl butyrate", + "iupac_name": "furan-2-ylmethyl butanoate", + "smiles": "CCCC(=O)OCc1ccco1", + "inchi": "InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3" + }, + "molarweight": 168.079, + "model_record": { + "m": 5.24124, + "sigma": 3.47618, + "epsilon_k": 256.19166 + } + }, + { + "identifier": { + "cas": "431-89-0", + "name": "1,1,1,2,3,3,3-heptafluoropropane [r227ea]", + "iupac_name": "1,1,1,2,3,3,3-heptafluoropropane", + "smiles": "FC(C(F)(F)F)C(F)(F)F", + "inchi": "InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H" + }, + "molarweight": 169.997, + "model_record": { + "m": 3.53879, + "sigma": 3.30922, + "epsilon_k": 162.80876, + "mu": 1.46 + } + }, + { + "identifier": { + "cas": "594-44-5", + "name": "ethanesulfonylchloride", + "iupac_name": "ethanesulfonyl chloride", + "smiles": "CCS(=O)(=O)Cl", + "inchi": "InChI=1S/C2H5ClO2S/c1-2-6(3,4)5/h2H2,1H3" + }, + "molarweight": 127.97, + "model_record": { + "m": 3.1689, + "sigma": 3.47702, + "epsilon_k": 296.13297, + "mu": 3.9 + } + }, + { + "identifier": { + "cas": "102-76-1", + "name": "1,2,3-propanetriol-triacetate", + "iupac_name": "2,3-diacetyloxypropyl acetate", + "smiles": "CC(=O)OCC(COC(C)=O)OC(C)=O", + "inchi": "InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3" + }, + "molarweight": 218.079, + "model_record": { + "m": 7.8274, + "sigma": 3.20052, + "epsilon_k": 234.44781, + "mu": 2.61 + } + }, + { + "identifier": { + "cas": "16647-05-5", + "name": "6,10-dimethyl-4,5,9-undecatrien-2-one", + "iupac_name": "6,10-dimethylundeca-4,5,9-trien-2-one", + "smiles": "CC(=O)CC=C=C(C)CCC=C(C)C", + "inchi": "InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7H,5,8,10H2,1-4H3" + }, + "molarweight": 192.151, + "model_record": { + "m": 6.97965, + "sigma": 3.49178, + "epsilon_k": 236.66611 + } + }, + { + "identifier": { + "cas": "2473-01-0", + "name": "1-nonylchloride", + "iupac_name": "1-chlorononane", + "smiles": "CCCCCCCCCCl", + "inchi": "InChI=1S/C9H19Cl/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3" + }, + "molarweight": 162.118, + "model_record": { + "m": 4.72337, + "sigma": 3.77936, + "epsilon_k": 261.49566 + } + }, + { + "identifier": { + "cas": "108-22-5", + "name": "isopropenyl acetate", + "iupac_name": "prop-1-en-2-yl acetate", + "smiles": "C=C(C)OC(C)=O", + "inchi": "InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3" + }, + "molarweight": 100.052, + "model_record": { + "m": 3.69601, + "sigma": 3.37428, + "epsilon_k": 236.25236, + "mu": 1.73 + } + }, + { + "identifier": { + "cas": "75-54-7", + "name": "methyldichlorosilane", + "iupac_name": "dichloro-methylsilane", + "smiles": "C[SiH](Cl)Cl", + "inchi": "InChI=1S/CH4Cl2Si/c1-4(2)3/h4H,1H3" + }, + "molarweight": 113.946, + "model_record": { + "m": 2.67676, + "sigma": 3.63458, + "epsilon_k": 235.40474, + "mu": 1.91 + } + }, + { + "identifier": { + "cas": "140-31-8", + "name": "n-(2-aminoethyl)piperazine", + "iupac_name": "2-piperazin-1-ylethanamine", + "smiles": "NCCN1CCNCC1", + "inchi": "InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2" + }, + "molarweight": 129.127, + "model_record": { + "m": 2.215, + "sigma": 4.5, + "epsilon_k": 406.06335, + "kappa_ab": 0.00157, + "epsilon_k_ab": 1767.6496, + "na": 2.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "74-85-1", + "name": "ethylene", + "iupac_name": "ethene", + "smiles": "C=C", + "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" + }, + "molarweight": 28.031, + "model_record": { + "m": 1.59196, + "sigma": 3.40769, + "epsilon_k": 177.32571 + } + }, + { + "identifier": { + "cas": "103-79-7", + "name": "phenylacetone", + "iupac_name": "1-phenylpropan-2-one", + "smiles": "CC(=O)Cc1ccccc1", + "inchi": "InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" + }, + "molarweight": 134.073, + "model_record": { + "m": 5.50912, + "sigma": 3.21836, + "epsilon_k": 254.93848 + } + }, + { + "identifier": { + "cas": "25117-28-6", + "name": "4-methyleicosane", + "iupac_name": "4-methylicosane", + "smiles": "CCCCCCCCCCCCCCCCC(C)CCC", + "inchi": "InChI=1S/C21H44/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(3)19-5-2/h21H,4-20H2,1-3H3" + }, + "molarweight": 296.344, + "model_record": { + "m": 7.85485, + "sigma": 4.0648, + "epsilon_k": 260.8299 + } + }, + { + "identifier": { + "cas": "109-76-2", + "name": "1,3-diaminopropane", + "iupac_name": "propane-1,3-diamine", + "smiles": "NCCCN", + "inchi": "InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2" + }, + "molarweight": 74.084, + "model_record": { + "m": 1.92787, + "sigma": 4.0231, + "epsilon_k": 342.73325, + "kappa_ab": 0.01469, + "epsilon_k_ab": 1317.29182, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "79-05-0", + "name": "propionamide", + "iupac_name": "propanamide", + "smiles": "CCC(=N)O", + "inchi": "InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)" + }, + "molarweight": 73.053, + "model_record": { + "m": 1.66325, + "sigma": 4.09579, + "epsilon_k": 488.99767, + "kappa_ab": 0.00095, + "epsilon_k_ab": 2913.43965, + "na": 2.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "406-58-6", + "name": "1,1,1,3,3-pentafluorobutane", + "iupac_name": "1,1,1,3,3-pentafluorobutane", + "smiles": "CC(F)(F)CC(F)(F)F", + "inchi": "InChI=1S/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3" + }, + "molarweight": 148.031, + "model_record": { + "m": 4.03959, + "sigma": 3.25784, + "epsilon_k": 189.37775 + } + }, + { + "identifier": { + "cas": "10025-78-2", + "name": "trichlorosilane", + "iupac_name": "trichlorosilane", + "smiles": "Cl[SiH](Cl)Cl", + "inchi": "InChI=1S/Cl3HSi/c1-4(2)3/h4H" + }, + "molarweight": 133.891, + "model_record": { + "m": 2.30746, + "sigma": 3.78481, + "epsilon_k": 252.51531, + "mu": 0.86 + } + }, + { + "identifier": { + "cas": "6674-22-2", + "name": "1,5-diazabicyclo[5.4.0]undec-5-ene", + "iupac_name": "2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine", + "smiles": "C1CCC2=NCCCN2CC1", + "inchi": "InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2" + }, + "molarweight": 152.131, + "model_record": { + "m": 4.69375, + "sigma": 3.55769, + "epsilon_k": 297.33743 + } + }, + { + "identifier": { + "cas": "590-66-9", + "name": "1,1-dimethylcyclohexane", + "iupac_name": "1,1-dimethylcyclohexane", + "smiles": "CC1(C)CCCCC1", + "inchi": "InChI=1S/C8H16/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.11858, + "sigma": 3.9447, + "epsilon_k": 268.76032 + } + }, + { + "identifier": { + "cas": "626-62-0", + "name": "iodocyclohexane", + "iupac_name": "iodocyclohexane", + "smiles": "IC1CCCCC1", + "inchi": "InChI=1S/C6H11I/c7-6-4-2-1-3-5-6/h6H,1-5H2" + }, + "molarweight": 209.991, + "model_record": { + "m": 2.77681, + "sigma": 4.04025, + "epsilon_k": 347.60097 + } + }, + { + "identifier": { + "cas": "681-84-5", + "name": "tetramethoxysilane", + "iupac_name": "tetramethyl silicate", + "smiles": "CO[Si](OC)(OC)OC", + "inchi": "InChI=1S/C4H12O4Si/c1-5-9(6-2,7-3)8-4/h1-4H3" + }, + "molarweight": 152.05, + "model_record": { + "m": 4.43972, + "sigma": 3.51205, + "epsilon_k": 223.43421, + "mu": 1.74 + } + }, + { + "identifier": { + "cas": "140-11-4", + "name": "acetic acid benzyl ester", + "iupac_name": "benzyl acetate", + "smiles": "CC(=O)OCc1ccccc1", + "inchi": "InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" + }, + "molarweight": 150.068, + "model_record": { + "m": 4.76429, + "sigma": 3.46175, + "epsilon_k": 272.27961, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "143-10-2", + "name": "1-decanethiol", + "iupac_name": "decane-1-thiol", + "smiles": "CCCCCCCCCCS", + "inchi": "InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" + }, + "molarweight": 174.144, + "model_record": { + "m": 4.18634, + "sigma": 4.14231, + "epsilon_k": 291.44017, + "kappa_ab": 0.0067, + "epsilon_k_ab": 1959.97515, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "119-36-8", + "name": "salicylic acid methyl ester", + "iupac_name": "methyl 2-hydroxybenzoate", + "smiles": "COC(=O)c1ccccc1O", + "inchi": "InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3" + }, + "molarweight": 152.047, + "model_record": { + "m": 2.91537, + "sigma": 4.03097, + "epsilon_k": 349.79274, + "kappa_ab": 0.01157, + "epsilon_k_ab": 1311.30975, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "591-22-0", + "name": "3,5-dimethylpyridine", + "iupac_name": "3,5-dimethylpyridine", + "smiles": "Cc1cncc(C)c1", + "inchi": "InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 3.147, + "sigma": 3.69438, + "epsilon_k": 308.94165, + "mu": 2.6 + } + }, + { + "identifier": { + "cas": "594-56-9", + "name": "2,3,3-trimethyl-1-butene", + "iupac_name": "2,3,3-trimethylbut-1-ene", + "smiles": "C=C(C)C(C)(C)C", + "inchi": "InChI=1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.72459, + "sigma": 4.04277, + "epsilon_k": 258.13756 + } + }, + { + "identifier": { + "cas": "294-62-2", + "name": "cyclododecane", + "iupac_name": "cyclododecane", + "smiles": "C1CCCCCCCCCCC1", + "inchi": "InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2" + }, + "molarweight": 168.188, + "model_record": { + "m": 3.75613, + "sigma": 4.19045, + "epsilon_k": 317.64824 + } + }, + { + "identifier": { + "cas": "25117-33-3", + "name": "5-methylpentadecane", + "iupac_name": "5-methylpentadecane", + "smiles": "CCCCCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C16H34/c1-4-6-8-9-10-11-12-13-15-16(3)14-7-5-2/h16H,4-15H2,1-3H3" + }, + "molarweight": 226.266, + "model_record": { + "m": 6.88908, + "sigma": 3.88269, + "epsilon_k": 245.99898 + } + }, + { + "identifier": { + "cas": "100-40-3", + "name": "4-ethenylcyclohexene", + "iupac_name": "4-ethenylcyclohexene", + "smiles": "C=CC1CC=CCC1", + "inchi": "InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2" + }, + "molarweight": 108.094, + "model_record": { + "m": 2.94019, + "sigma": 3.91368, + "epsilon_k": 287.72379 + } + }, + { + "identifier": { + "cas": "7438-05-3", + "name": "azidooctane", + "iupac_name": "1-azidooctane", + "smiles": "CCCCCCCCN=[N+]=[N-]", + "inchi": "InChI=1S/C8H17N3/c1-2-3-4-5-6-7-8-10-11-9/h2-8H2,1H3" + }, + "molarweight": 155.142, + "model_record": { + "m": 5.27651, + "sigma": 3.58766, + "epsilon_k": 243.84868 + } + }, + { + "identifier": { + "cas": "110-43-0", + "name": "2-heptanone", + "iupac_name": "heptan-2-one", + "smiles": "CCCCCC(C)=O", + "inchi": "InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3" + }, + "molarweight": 114.104, + "model_record": { + "m": 3.98679, + "sigma": 3.62233, + "epsilon_k": 254.80798, + "mu": 2.59 + } + }, + { + "identifier": { + "cas": "90-11-9", + "name": "1-bromonaphthalene", + "iupac_name": "1-bromonaphthalene", + "smiles": "Brc1cccc2ccccc12", + "inchi": "InChI=1S/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" + }, + "molarweight": 205.973, + "model_record": { + "m": 3.4325, + "sigma": 3.89799, + "epsilon_k": 369.78605, + "mu": 1.29 + } + }, + { + "identifier": { + "cas": "110-73-6", + "name": "mono-ethyl-ethanolamine", + "iupac_name": "2-(ethylamino)ethanol", + "smiles": "CCNCCO", + "inchi": "InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3" + }, + "molarweight": 89.084, + "model_record": { + "m": 1.65728, + "sigma": 4.5, + "epsilon_k": 390.84346, + "kappa_ab": 0.0064, + "epsilon_k_ab": 1805.53448, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "2801-87-8", + "name": "4-methylpentadecane", + "iupac_name": "4-methylpentadecane", + "smiles": "CCCCCCCCCCCC(C)CCC", + "inchi": "InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-15-16(3)14-5-2/h16H,4-15H2,1-3H3" + }, + "molarweight": 226.266, + "model_record": { + "m": 6.32064, + "sigma": 4.00597, + "epsilon_k": 256.98956 + } + }, + { + "identifier": { + "cas": "136-60-7", + "name": "butyl benzoate", + "iupac_name": "butyl benzoate", + "smiles": "CCCCOC(=O)c1ccccc1", + "inchi": "InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3" + }, + "molarweight": 178.099, + "model_record": { + "m": 4.94338, + "sigma": 3.69356, + "epsilon_k": 282.43251, + "mu": 1.81 + } + }, + { + "identifier": { + "cas": "696-29-7", + "name": "isopropylcyclohexane", + "iupac_name": "propan-2-ylcyclohexane", + "smiles": "CC(C)C1CCCCC1", + "inchi": "InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3" + }, + "molarweight": 126.141, + "model_record": { + "m": 3.18876, + "sigma": 4.06823, + "epsilon_k": 288.91527 + } + }, + { + "identifier": { + "cas": "683-73-8", + "name": "ethylene-d4", + "iupac_name": "1,1,2,2-tetradeuterioethene", + "smiles": "[2H]C([2H])=C([2H])[2H]", + "inchi": "InChI=1S/C2H4/c1-2/h1-2H2/i1D2,2D2" + }, + "molarweight": 28.031, + "model_record": { + "m": 1.56426, + "sigma": 3.27813, + "epsilon_k": 180.9977 + } + }, + { + "identifier": { + "cas": "629-20-9", + "name": "1,3,5,7-cyclooctatetraene", + "iupac_name": "cyclooctatetraene", + "smiles": "C1=C\\C=C/C=C\\C=C/1", + "inchi": "InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7-" + }, + "molarweight": 104.063, + "model_record": { + "m": 2.99872, + "sigma": 3.72542, + "epsilon_k": 297.47748 + } + }, + { + "identifier": { + "cas": "109-65-9", + "name": "butyl bromide", + "iupac_name": "1-bromobutane", + "smiles": "CCCCBr", + "inchi": "InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3" + }, + "molarweight": 135.989, + "model_record": { + "m": 2.87587, + "sigma": 3.67482, + "epsilon_k": 271.7951, + "mu": 2.08 + } + }, + { + "identifier": { + "cas": "513-36-0", + "name": "1-chloro-2-methylpropane", + "iupac_name": "1-chloro-2-methylpropane", + "smiles": "CC(C)CCl", + "inchi": "InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3" + }, + "molarweight": 92.039, + "model_record": { + "m": 2.5634, + "sigma": 3.74811, + "epsilon_k": 263.48813, + "mu": 2.0 + } + }, + { + "identifier": { + "cas": "75-66-1", + "name": "2-methyl-2-propanethiol", + "iupac_name": "2-methylpropane-2-thiol", + "smiles": "CC(C)(C)S", + "inchi": "InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3" + }, + "molarweight": 90.05, + "model_record": { + "m": 2.43255, + "sigma": 3.92458, + "epsilon_k": 267.04789, + "kappa_ab": 0.00653, + "epsilon_k_ab": 873.43796, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "57018-52-7", + "name": "1-tert-butoxy-2-propanol", + "iupac_name": "1-[(2-methylpropan-2-yl)oxy]propan-2-ol", + "smiles": "CC(O)COC(C)(C)C", + "inchi": "InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3" + }, + "molarweight": 132.115, + "model_record": { + "m": 3.97465, + "sigma": 3.74381, + "epsilon_k": 250.94794, + "kappa_ab": 0.00277, + "epsilon_k_ab": 1753.34913, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "75-12-7", + "name": "formamide", + "iupac_name": "formamide", + "smiles": "N=CO", + "inchi": "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)" + }, + "molarweight": 45.021, + "model_record": { + "m": 1.40781, + "sigma": 3.53996, + "epsilon_k": 550.0, + "kappa_ab": 0.00647, + "epsilon_k_ab": 2132.37665, + "na": 2.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "536-75-4", + "name": "4-ethylpyridine", + "iupac_name": "4-ethylpyridine", + "smiles": "CCc1ccncc1", + "inchi": "InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 3.28879, + "sigma": 3.63385, + "epsilon_k": 298.3009, + "mu": 2.45 + } + }, + { + "identifier": { + "cas": "61868-09-5", + "name": "2,4-dimethylheptadecane", + "smiles": "CCCCCCCCCCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C19H40/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(4)17-18(2)3/h18-19H,5-17H2,1-4H3" + }, + "molarweight": 268.313, + "model_record": { + "m": 10.00525, + "sigma": 3.59198, + "epsilon_k": 220.71919 + } + }, + { + "identifier": { + "cas": "78-79-5", + "name": "isoprene", + "iupac_name": "2-methylbuta-1,3-diene", + "smiles": "C=CC(=C)C", + "inchi": "InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3" + }, + "molarweight": 68.063, + "model_record": { + "m": 2.46382, + "sigma": 3.70372, + "epsilon_k": 245.06739 + } + }, + { + "identifier": { + "cas": "616-21-7", + "name": "1,2-dichlorobutane", + "iupac_name": "1,2-dichlorobutane", + "smiles": "CCC(Cl)CCl", + "inchi": "InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3" + }, + "molarweight": 126.0, + "model_record": { + "m": 2.87411, + "sigma": 3.76535, + "epsilon_k": 291.44147 + } + }, + { + "identifier": { + "cas": "7647-01-0", + "name": "hydrogen chloride", + "iupac_name": "chlorane", + "smiles": "Cl", + "inchi": "InChI=1S/ClH/h1H" + }, + "molarweight": 35.977, + "model_record": { + "m": 1.59258, + "sigma": 2.93292, + "epsilon_k": 198.75943, + "mu": 1.08 + } + }, + { + "identifier": { + "cas": "1571-08-0", + "name": "terephthalaldehydic acid methyl ester", + "iupac_name": "methyl 4-formylbenzoate", + "smiles": "COC(=O)c1ccc(C=O)cc1", + "inchi": "InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3" + }, + "molarweight": 164.047, + "model_record": { + "m": 4.83835, + "sigma": 3.42934, + "epsilon_k": 301.80829 + } + }, + { + "identifier": { + "cas": "18435-22-8", + "name": "3-methyltetradecane", + "iupac_name": "3-methyltetradecane", + "smiles": "CCCCCCCCCCCC(C)CC", + "inchi": "InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-13-14-15(3)5-2/h15H,4-14H2,1-3H3" + }, + "molarweight": 212.25, + "model_record": { + "m": 6.21121, + "sigma": 3.94377, + "epsilon_k": 253.47584 + } + }, + { + "identifier": { + "cas": "142-62-1", + "name": "hexanoic acid", + "iupac_name": "hexanoic acid", + "smiles": "CCCCCC(=O)O", + "inchi": "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" + }, + "molarweight": 116.084, + "model_record": { + "m": 5.20044, + "sigma": 3.23829, + "epsilon_k": 251.70798, + "kappa_ab": 0.00335, + "epsilon_k_ab": 2688.84534, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "111-01-3", + "name": "squalane", + "iupac_name": "2,6,10,15,19,23-hexamethyltetracosane", + "smiles": "CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C", + "inchi": "InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3" + }, + "molarweight": 422.485, + "model_record": { + "m": 10.56751, + "sigma": 4.14394, + "epsilon_k": 254.15269 + } + }, + { + "identifier": { + "cas": "311-89-7", + "name": "perfluorotributylamine", + "iupac_name": "1,1,2,2,3,3,4,4,4-nonafluoro-n,n-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)butan-1-amine", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33" + }, + "molarweight": 670.96, + "model_record": { + "m": 7.8785, + "sigma": 3.81305, + "epsilon_k": 186.54834 + } + }, + { + "identifier": { + "cas": "123-91-1", + "name": "1,4-dioxane", + "iupac_name": "1,4-dioxane", + "smiles": "C1COCCO1", + "inchi": "InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2" + }, + "molarweight": 88.052, + "model_record": { + "m": 2.98846, + "sigma": 3.36587, + "epsilon_k": 275.40864 + } + }, + { + "identifier": { + "cas": "106-99-0", + "name": "1,3-butadiene", + "iupac_name": "buta-1,3-diene", + "smiles": "C=CC=C", + "inchi": "InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2" + }, + "molarweight": 54.047, + "model_record": { + "m": 2.23776, + "sigma": 3.58327, + "epsilon_k": 228.30251 + } + }, + { + "identifier": { + "cas": "629-62-9", + "name": "pentadecane", + "iupac_name": "pentadecane", + "smiles": "CCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3" + }, + "molarweight": 212.25, + "model_record": { + "m": 6.50721, + "sigma": 3.79059, + "epsilon_k": 251.06259 + } + }, + { + "identifier": { + "cas": "84-15-1", + "name": "o-terphenyl", + "iupac_name": "1,2-diphenylbenzene", + "smiles": "c1ccc(-c2ccccc2-c2ccccc2)cc1", + "inchi": "InChI=1S/C18H14/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)16-11-5-2-6-12-16/h1-14H" + }, + "molarweight": 230.11, + "model_record": { + "m": 5.41044, + "sigma": 3.84384, + "epsilon_k": 314.70269 + } + }, + { + "identifier": { + "cas": "592-88-1", + "name": "allyl sulfide", + "iupac_name": "3-prop-2-enylsulfanylprop-1-ene", + "smiles": "C=CCSCC=C", + "inchi": "InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2" + }, + "molarweight": 114.05, + "model_record": { + "m": 2.70319, + "sigma": 4.02518, + "epsilon_k": 310.67398 + } + }, + { + "identifier": { + "cas": "100-02-7", + "name": "p-nitrophenol", + "iupac_name": "4-nitrophenol", + "smiles": "O=[N+]([O-])c1ccc(O)cc1", + "inchi": "InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H" + }, + "molarweight": 139.027, + "model_record": { + "m": 3.07023, + "sigma": 3.55686, + "epsilon_k": 234.17806, + "kappa_ab": 0.00976, + "epsilon_k_ab": 4999.99705, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "463-58-1", + "name": "carbonyl sulfide", + "iupac_name": "sulfanylidenemethanone", + "smiles": "O=C=S", + "inchi": "InChI=1S/COS/c2-1-3" + }, + "molarweight": 59.967, + "model_record": { + "m": 1.68894, + "sigma": 3.40406, + "epsilon_k": 229.75012, + "mu": 0.712 + } + }, + { + "identifier": { + "cas": "61868-04-0", + "name": "2,3-dimethyloctadecane", + "iupac_name": "2,3-dimethyloctadecane", + "smiles": "CCCCCCCCCCCCCCCC(C)C(C)C", + "inchi": "InChI=1S/C20H42/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4)19(2)3/h19-20H,5-18H2,1-4H3" + }, + "molarweight": 282.329, + "model_record": { + "m": 6.63374, + "sigma": 4.24123, + "epsilon_k": 275.99108 + } + }, + { + "identifier": { + "cas": "108-29-2", + "name": "tetrahydro-5-methyl-2-furanone", + "iupac_name": "5-methyloxolan-2-one", + "smiles": "CC1CCC(=O)O1", + "inchi": "InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3" + }, + "molarweight": 100.052, + "model_record": { + "m": 3.15191, + "sigma": 3.51901, + "epsilon_k": 313.26422, + "mu": 4.3 + } + }, + { + "identifier": { + "cas": "18172-67-3", + "name": "(-)-beta-pinene", + "iupac_name": "(1s,5s)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane", + "smiles": "C=C1CC[C@H]2C[C@@H]1C2(C)C", + "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.26959, + "sigma": 4.04708, + "epsilon_k": 292.21145 + } + }, + { + "identifier": { + "cas": "10061-02-6", + "name": "trans-1,3-dichloro-1-propene", + "iupac_name": "(e)-1,3-dichloroprop-1-ene", + "smiles": "Cl/C=C/CCl", + "inchi": "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+" + }, + "molarweight": 109.969, + "model_record": { + "m": 2.87975, + "sigma": 3.48819, + "epsilon_k": 285.67713, + "mu": 1.81 + } + }, + { + "identifier": { + "cas": "95-49-8", + "name": "o-chlorotoluene", + "iupac_name": "1-chloro-2-methylbenzene", + "smiles": "Cc1ccccc1Cl", + "inchi": "InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3" + }, + "molarweight": 126.024, + "model_record": { + "m": 3.10904, + "sigma": 3.72881, + "epsilon_k": 303.97836, + "mu": 1.56 + } + }, + { + "identifier": { + "cas": "2473-03-2", + "name": "1-chloroundecane", + "iupac_name": "1-chloroundecane", + "smiles": "CCCCCCCCCCCCl", + "inchi": "InChI=1S/C11H23Cl/c1-2-3-4-5-6-7-8-9-10-11-12/h2-11H2,1H3" + }, + "molarweight": 190.149, + "model_record": { + "m": 5.30935, + "sigma": 3.85365, + "epsilon_k": 265.65126 + } + }, + { + "identifier": { + "cas": "7581-97-7", + "name": "2,3-dichlorobutane", + "iupac_name": "2,3-dichlorobutane", + "smiles": "CC(Cl)C(C)Cl", + "inchi": "InChI=1S/C4H8Cl2/c1-3(5)4(2)6/h3-4H,1-2H3" + }, + "molarweight": 126.0, + "model_record": { + "m": 2.94526, + "sigma": 3.72785, + "epsilon_k": 282.71327 + } + }, + { + "identifier": { + "cas": "17851-27-3", + "name": "1-ethyl-2,4,5-trimethylbenzene", + "iupac_name": "1-ethyl-2,4,5-trimethylbenzene", + "smiles": "CCc1cc(C)c(C)cc1C", + "inchi": "InChI=1S/C11H16/c1-5-11-7-9(3)8(2)6-10(11)4/h6-7H,5H2,1-4H3" + }, + "molarweight": 148.125, + "model_record": { + "m": 4.34919, + "sigma": 3.77356, + "epsilon_k": 278.84524 + } + }, + { + "identifier": { + "cas": "99-85-4", + "name": ".gamma.-terpinene", + "iupac_name": "1-methyl-4-propan-2-ylcyclohexa-1,4-diene", + "smiles": "CC1=CCC(C(C)C)=CC1", + "inchi": "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.88518, + "sigma": 3.8439, + "epsilon_k": 278.02059 + } + }, + { + "identifier": { + "cas": "2409-55-4", + "name": "2-tert-butyl-4-methylphenol", + "iupac_name": "2-tert-butyl-4-methylphenol", + "smiles": "Cc1ccc(O)c(C(C)(C)C)c1", + "inchi": "InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3" + }, + "molarweight": 164.12, + "model_record": { + "m": 3.12047, + "sigma": 4.24592, + "epsilon_k": 257.88316, + "kappa_ab": 0.05893, + "epsilon_k_ab": 3149.81981, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "115-11-7", + "name": "isobutylene", + "iupac_name": "2-methylprop-1-ene", + "smiles": "C=C(C)C", + "inchi": "InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3" + }, + "molarweight": 56.063, + "model_record": { + "m": 2.17683, + "sigma": 3.70792, + "epsilon_k": 227.5538 + } + }, + { + "identifier": { + "cas": "354-33-6", + "name": "pentafluoroethane [r125]", + "iupac_name": "1,1,1,2,2-pentafluoroethane", + "smiles": "FC(F)C(F)(F)F", + "inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H" + }, + "molarweight": 120.0, + "model_record": { + "m": 3.07064, + "sigma": 3.13545, + "epsilon_k": 154.7744, + "mu": 1.54 + } + }, + { + "identifier": { + "cas": "7727-37-9", + "name": "nitrogen", + "iupac_name": "molecular nitrogen", + "smiles": "N#N", + "inchi": "InChI=1S/N2/c1-2" + }, + "molarweight": 28.006, + "model_record": { + "m": 1.23831, + "sigma": 3.30009, + "epsilon_k": 89.41358 + } + }, + { + "identifier": { + "cas": "503-17-3", + "name": "2-butyne", + "iupac_name": "but-2-yne", + "smiles": "CC#CC", + "inchi": "InChI=1S/C4H6/c1-3-4-2/h1-2H3" + }, + "molarweight": 54.047, + "model_record": { + "m": 2.44696, + "sigma": 3.42159, + "epsilon_k": 246.06782 + } + }, + { + "identifier": { + "cas": "871-22-7", + "name": "acetaldehyde dibutyl acetal", + "iupac_name": "1-(1-butoxyethoxy)butane", + "smiles": "CCCCOC(C)OCCCC", + "inchi": "InChI=1S/C10H22O2/c1-4-6-8-11-10(3)12-9-7-5-2/h10H,4-9H2,1-3H3" + }, + "molarweight": 174.162, + "model_record": { + "m": 5.26343, + "sigma": 3.76342, + "epsilon_k": 236.9153 + } + }, + { + "identifier": { + "cas": "108-11-2", + "name": "4-methyl-2-pentanol", + "iupac_name": "4-methylpentan-2-ol", + "smiles": "CC(C)CC(C)O", + "inchi": "InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 4.41997, + "sigma": 3.3789, + "epsilon_k": 223.2349, + "kappa_ab": 0.00837, + "epsilon_k_ab": 2125.5966, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "91-63-4", + "name": "quinaldine", + "iupac_name": "2-methylquinoline", + "smiles": "Cc1ccc2ccccc2n1", + "inchi": "InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3" + }, + "molarweight": 143.073, + "model_record": { + "m": 3.57024, + "sigma": 3.79149, + "epsilon_k": 340.15723, + "mu": 1.94 + } + }, + { + "identifier": { + "cas": "92-52-4", + "name": "biphenyl", + "iupac_name": "1,1'-biphenyl", + "smiles": "c1ccc(-c2ccccc2)cc1", + "inchi": "InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H" + }, + "molarweight": 154.078, + "model_record": { + "m": 3.96136, + "sigma": 3.77757, + "epsilon_k": 324.59821 + } + }, + { + "identifier": { + "cas": "2801-84-5", + "name": "2,4-dimethyldecane", + "iupac_name": "2,4-dimethyldecane", + "smiles": "CCCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C12H26/c1-5-6-7-8-9-12(4)10-11(2)3/h11-12H,5-10H2,1-4H3" + }, + "molarweight": 170.203, + "model_record": { + "m": 4.70938, + "sigma": 4.03618, + "epsilon_k": 254.47587 + } + }, + { + "identifier": { + "cas": "4109-96-0", + "name": "dichlorosilane", + "iupac_name": "dichlorosilane", + "smiles": "Cl[SiH2]Cl", + "inchi": "InChI=1S/Cl2H2Si/c1-3-2/h3H2" + }, + "molarweight": 99.93, + "model_record": { + "m": 2.18288, + "sigma": 3.61809, + "epsilon_k": 242.08006, + "mu": 1.17 + } + }, + { + "identifier": { + "cas": "600-24-8", + "name": "2-nitrobutane", + "iupac_name": "2-nitrobutane", + "smiles": "CCC(C)[N+](=O)[O-]", + "inchi": "InChI=1S/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3" + }, + "molarweight": 103.063, + "model_record": { + "m": 3.19131, + "sigma": 3.57479, + "epsilon_k": 288.14137 + } + }, + { + "identifier": { + "cas": "423-55-2", + "name": "perfluorooctyl bromide", + "iupac_name": "1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br", + "inchi": "InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26" + }, + "molarweight": 497.891, + "model_record": { + "m": 5.67735, + "sigma": 3.87503, + "epsilon_k": 201.04478 + } + }, + { + "identifier": { + "cas": "823-76-7", + "name": "methylcyclohexylketone", + "iupac_name": "1-cyclohexylethanone", + "smiles": "CC(=O)C1CCCCC1", + "inchi": "InChI=1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3" + }, + "molarweight": 126.104, + "model_record": { + "m": 3.76544, + "sigma": 3.69468, + "epsilon_k": 285.64406 + } + }, + { + "identifier": { + "cas": "1186-52-3", + "name": "perdeuteroacetic acid", + "iupac_name": "deuterio 2,2,2-trideuterioacetate", + "smiles": "[2H]OC(=O)C([2H])([2H])[2H]", + "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD" + }, + "molarweight": 60.021, + "model_record": { + "m": 3.99328, + "sigma": 2.59306, + "epsilon_k": 182.30859, + "kappa_ab": 0.9, + "epsilon_k_ab": 1365.80862, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "123-75-1", + "name": "pyrrolidine", + "iupac_name": "pyrrolidine", + "smiles": "C1CCNC1", + "inchi": "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" + }, + "molarweight": 71.073, + "model_record": { + "m": 2.33966, + "sigma": 3.64804, + "epsilon_k": 280.23094, + "kappa_ab": 0.07367, + "epsilon_k_ab": 1054.21541, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "50807-77-7", + "name": "1,1,2,2,-tetrafluoroethyl-2,2-difluoroethyl ether", + "iupac_name": "1-(2,2-difluoroethoxy)-1,1,2,2-tetrafluoroethane", + "smiles": "CC(F)(F)OC(F)(F)C(F)F", + "inchi": "InChI=1S/C4H4F6O/c1-3(7,8)11-4(9,10)2(5)6/h2H,1H3" + }, + "molarweight": 182.017, + "model_record": { + "m": 4.82846, + "sigma": 3.16725, + "epsilon_k": 194.11151 + } + }, + { + "identifier": { + "cas": "75-07-0", + "name": "acetaldehyde", + "iupac_name": "acetaldehyde", + "smiles": "CC=O", + "inchi": "InChI=1S/C2H4O/c1-2-3/h2H,1H3" + }, + "molarweight": 44.026, + "model_record": { + "m": 2.14028, + "sigma": 3.22662, + "epsilon_k": 227.62099, + "mu": 2.69 + } + }, + { + "identifier": { + "cas": "75-31-0", + "name": "isopropylamine", + "iupac_name": "propan-2-amine", + "smiles": "CC(C)N", + "inchi": "InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3" + }, + "molarweight": 59.073, + "model_record": { + "m": 2.6766, + "sigma": 3.43553, + "epsilon_k": 228.61953, + "kappa_ab": 0.02607, + "epsilon_k_ab": 850.97908, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "100-52-7", + "name": "benzaldehyde", + "iupac_name": "benzaldehyde", + "smiles": "O=Cc1ccccc1", + "inchi": "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" + }, + "molarweight": 106.042, + "model_record": { + "m": 3.41549, + "sigma": 3.46319, + "epsilon_k": 301.21161, + "mu": 2.8 + } + }, + { + "identifier": { + "cas": "100-44-7", + "name": "benzyl chloride", + "iupac_name": "chloromethylbenzene", + "smiles": "ClCc1ccccc1", + "inchi": "InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2" + }, + "molarweight": 126.024, + "model_record": { + "m": 3.57621, + "sigma": 3.54454, + "epsilon_k": 295.46864, + "mu": 1.89 + } + }, + { + "identifier": { + "cas": "75-61-6", + "name": "dibromodifluoromethane [r12b2]", + "iupac_name": "dibromo(difluoro)methane", + "smiles": "FC(F)(Br)Br", + "inchi": "InChI=1S/CBr2F2/c2-1(3,4)5" + }, + "molarweight": 207.833, + "model_record": { + "m": 2.06713, + "sigma": 3.80477, + "epsilon_k": 263.97546 + } + }, + { + "identifier": { + "cas": "1070-32-2", + "name": "3-methyl-1-heptanol", + "iupac_name": "3-methylheptan-1-ol", + "smiles": "CCCCC(C)CCO", + "inchi": "InChI=1S/C8H18O/c1-3-4-5-8(2)6-7-9/h8-9H,3-7H2,1-2H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 5.83861, + "sigma": 3.31916, + "epsilon_k": 213.85234, + "kappa_ab": 0.9, + "epsilon_k_ab": 863.90503, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "110-00-9", + "name": "furan", + "iupac_name": "furan", + "smiles": "c1ccoc1", + "inchi": "InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H" + }, + "molarweight": 68.026, + "model_record": { + "m": 2.52507, + "sigma": 3.3022, + "epsilon_k": 247.3907 + } + }, + { + "identifier": { + "cas": "103-50-4", + "name": "dibenzyl ether", + "iupac_name": "phenylmethoxymethylbenzene", + "smiles": "c1ccc(COCc2ccccc2)cc1", + "inchi": "InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2" + }, + "molarweight": 198.104, + "model_record": { + "m": 6.10509, + "sigma": 3.54342, + "epsilon_k": 278.94912, + "mu": 1.39 + } + }, + { + "identifier": { + "cas": "594-36-5", + "name": "2-chloro-2-methylbutane", + "iupac_name": "2-chloro-2-methylbutane", + "smiles": "CCC(C)(C)Cl", + "inchi": "InChI=1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3" + }, + "molarweight": 106.055, + "model_record": { + "m": 2.66854, + "sigma": 3.92132, + "epsilon_k": 270.60615 + } + }, + { + "identifier": { + "cas": "115-18-4", + "name": "2-methyl-3-buten-2-ol", + "iupac_name": "2-methylbut-3-en-2-ol", + "smiles": "C=CC(C)(C)O", + "inchi": "InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3" + }, + "molarweight": 86.073, + "model_record": { + "m": 2.9728, + "sigma": 3.63219, + "epsilon_k": 241.67593, + "kappa_ab": 0.00398, + "epsilon_k_ab": 2398.3937, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "111-65-9", + "name": "octane", + "iupac_name": "octane", + "smiles": "CCCCCCCC", + "inchi": "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.86069, + "sigma": 3.81486, + "epsilon_k": 241.43398 + } + }, + { + "identifier": { + "cas": "557-17-5", + "name": "methyl propyl ether", + "iupac_name": "1-methoxypropane", + "smiles": "CCCOC", + "inchi": "InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3" + }, + "molarweight": 74.073, + "model_record": { + "m": 2.84575, + "sigma": 3.53881, + "epsilon_k": 228.63459, + "mu": 1.24 + } + }, + { + "identifier": { + "cas": "106-93-4", + "name": "1,2-dibromoethane", + "iupac_name": "1,2-dibromoethane", + "smiles": "BrCCBr", + "inchi": "InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2" + }, + "molarweight": 185.868, + "model_record": { + "m": 2.59098, + "sigma": 3.5717, + "epsilon_k": 323.70316, + "mu": 1.0 + } + }, + { + "identifier": { + "cas": "874-35-1", + "name": "5-methylindan", + "iupac_name": "5-methyl-2,3-dihydro-1h-indene", + "smiles": "Cc1ccc2c(c1)CCC2", + "inchi": "InChI=1S/C10H12/c1-8-5-6-9-3-2-4-10(9)7-8/h5-7H,2-4H2,1H3" + }, + "molarweight": 132.094, + "model_record": { + "m": 2.72989, + "sigma": 4.1746, + "epsilon_k": 356.96095 + } + }, + { + "identifier": { + "cas": "1559-02-0", + "name": "diethyl ester 1,1-cyclopropanedicarboxylic acid", + "iupac_name": "diethyl cyclopropane-1,1-dicarboxylate", + "smiles": "CCOC(=O)C1(C(=O)OCC)CC1", + "inchi": "InChI=1S/C9H14O4/c1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-6H2,1-2H3" + }, + "molarweight": 186.089, + "model_record": { + "m": 5.41964, + "sigma": 3.54229, + "epsilon_k": 254.5684 + } + }, + { + "identifier": { + "cas": "64-17-5", + "name": "ethanol", + "iupac_name": "ethanol", + "smiles": "CCO", + "inchi": "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" + }, + "molarweight": 46.042, + "model_record": { + "m": 2.8866, + "sigma": 2.95772, + "epsilon_k": 187.26028, + "kappa_ab": 0.05533, + "epsilon_k_ab": 2462.30577, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "473-55-2", + "name": "2,6,6-trimethylbicyclo[3.1.1]heptane", + "iupac_name": "2,6,6-trimethylbicyclo[3.1.1]heptane", + "smiles": "CC1CCC2CC1C2(C)C", + "inchi": "InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3" + }, + "molarweight": 138.141, + "model_record": { + "m": 3.47152, + "sigma": 3.9902, + "epsilon_k": 284.53871 + } + }, + { + "identifier": { + "cas": "920-66-1", + "name": "1,1,1,3,3,3-hexafluoro-2-propanol", + "iupac_name": "1,1,1,3,3,3-hexafluoropropan-2-ol", + "smiles": "OC(C(F)(F)F)C(F)(F)F", + "inchi": "InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H" + }, + "molarweight": 168.001, + "model_record": { + "m": 4.40925, + "sigma": 3.09084, + "epsilon_k": 186.33207, + "kappa_ab": 0.00131, + "epsilon_k_ab": 2219.88588, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "75163-99-4", + "name": "2,3-dimethylnonadecane", + "iupac_name": "2,3-dimethylnonadecane", + "smiles": "CCCCCCCCCCCCCCCCC(C)C(C)C", + "inchi": "InChI=1S/C21H44/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)20(2)3/h20-21H,5-19H2,1-4H3" + }, + "molarweight": 296.344, + "model_record": { + "m": 6.66002, + "sigma": 4.30639, + "epsilon_k": 280.82206 + } + }, + { + "identifier": { + "cas": "1003-03-8", + "name": "cyclopentylamine", + "iupac_name": "cyclopentanamine", + "smiles": "NC1CCCC1", + "inchi": "InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2" + }, + "molarweight": 85.089, + "model_record": { + "m": 1.55714, + "sigma": 4.5, + "epsilon_k": 344.94838, + "kappa_ab": 0.02788, + "epsilon_k_ab": 1661.37696, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1127-76-0", + "name": "1-ethylnaphthalene", + "iupac_name": "1-ethylnaphthalene", + "smiles": "CCc1cccc2ccccc12", + "inchi": "InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3" + }, + "molarweight": 156.094, + "model_record": { + "m": 3.88613, + "sigma": 3.85029, + "epsilon_k": 328.65317 + } + }, + { + "identifier": { + "cas": "930-68-7", + "name": "2-cyclohexen-1-one", + "iupac_name": "cyclohex-2-en-1-one", + "smiles": "O=C1C=CCCC1", + "inchi": "InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2" + }, + "molarweight": 96.058, + "model_record": { + "m": 3.06286, + "sigma": 3.54915, + "epsilon_k": 303.37106, + "mu": 3.63 + } + }, + { + "identifier": { + "cas": "55191-63-4", + "name": "1-alpha-naphthylpentadecane", + "iupac_name": "1-pentadecylnaphthalene", + "smiles": "CCCCCCCCCCCCCCCc1cccc2ccccc12", + "inchi": "InChI=1S/C25H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-20-17-21-24-19-15-16-22-25(23)24/h15-17,19-22H,2-14,18H2,1H3" + }, + "molarweight": 338.297, + "model_record": { + "m": 9.73191, + "sigma": 3.79644, + "epsilon_k": 271.88605 + } + }, + { + "identifier": { + "cas": "717-74-8", + "name": "1,3,5-triisopropylbenzene", + "iupac_name": "1,3,5-tri(propan-2-yl)benzene", + "smiles": "CC(C)c1cc(C(C)C)cc(C(C)C)c1", + "inchi": "InChI=1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3" + }, + "molarweight": 204.188, + "model_record": { + "m": 5.48031, + "sigma": 3.92029, + "epsilon_k": 256.73567 + } + }, + { + "identifier": { + "cas": "108-42-9", + "name": "m-chloroaniline", + "iupac_name": "3-chloroaniline", + "smiles": "Nc1cccc(Cl)c1", + "inchi": "InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2" + }, + "molarweight": 127.019, + "model_record": { + "m": 3.34104, + "sigma": 3.54445, + "epsilon_k": 272.12814, + "kappa_ab": 0.40413, + "epsilon_k_ab": 2019.85235, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "109-09-1", + "name": "2-chloropyridine", + "iupac_name": "2-chloropyridine", + "smiles": "Clc1ccccn1", + "inchi": "InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H" + }, + "molarweight": 113.003, + "model_record": { + "m": 2.91512, + "sigma": 3.56295, + "epsilon_k": 333.81544 + } + }, + { + "identifier": { + "cas": "526-73-8", + "name": "1,2,3-trimethylbenzene", + "iupac_name": "1,2,3-trimethylbenzene", + "smiles": "Cc1cccc(C)c1C", + "inchi": "InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3" + }, + "molarweight": 120.094, + "model_record": { + "m": 3.37257, + "sigma": 3.80719, + "epsilon_k": 299.71414 + } + }, + { + "identifier": { + "cas": "627-93-0", + "name": "dimethyl adipate", + "iupac_name": "dimethyl hexanedioate", + "smiles": "COC(=O)CCCCC(=O)OC", + "inchi": "InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3" + }, + "molarweight": 174.089, + "model_record": { + "m": 6.13667, + "sigma": 3.32456, + "epsilon_k": 247.1628 + } + }, + { + "identifier": { + "cas": "2487-90-3", + "name": "trimethoxysilane", + "iupac_name": "trimethoxysilane", + "smiles": "CO[SiH](OC)OC", + "inchi": "InChI=1S/C3H10O3Si/c1-4-7(5-2)6-3/h7H,1-3H3" + }, + "molarweight": 122.04, + "model_record": { + "m": 3.82528, + "sigma": 3.48825, + "epsilon_k": 220.82175 + } + }, + { + "identifier": { + "cas": "141-32-2", + "name": "2-propenoic acid butyl ester", + "iupac_name": "butyl prop-2-enoate", + "smiles": "C=CC(=O)OCCCC", + "inchi": "InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3" + }, + "molarweight": 128.084, + "model_record": { + "m": 4.32452, + "sigma": 3.52968, + "epsilon_k": 243.11798, + "mu": 1.93 + } + }, + { + "identifier": { + "cas": "563-78-0", + "name": "2,3-dimethyl-1-butene", + "iupac_name": "2,3-dimethylbut-1-ene", + "smiles": "C=C(C)C(C)C", + "inchi": "InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3" + }, + "molarweight": 84.094, + "model_record": { + "m": 2.84326, + "sigma": 3.80401, + "epsilon_k": 237.66904 + } + }, + { + "identifier": { + "cas": "79-16-3", + "name": "n-methylacetamide", + "iupac_name": "n-methylacetamide", + "smiles": "CN=C(C)O", + "inchi": "InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)" + }, + "molarweight": 73.053, + "model_record": { + "m": 2.0377, + "sigma": 3.83465, + "epsilon_k": 394.28242, + "kappa_ab": 0.01943, + "epsilon_k_ab": 2395.46176, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "513-53-1", + "name": "sec-butylmercaptan", + "iupac_name": "butane-2-thiol", + "smiles": "CCC(C)S", + "inchi": "InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3" + }, + "molarweight": 90.05, + "model_record": { + "m": 2.66544, + "sigma": 3.77377, + "epsilon_k": 273.36602, + "kappa_ab": 0.0001, + "epsilon_k_ab": 1502.574, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "541-01-5", + "name": "hexadecamethylheptasiloxane", + "iupac_name": "bis[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy]-dimethylsilane", + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", + "inchi": "InChI=1S/C16H48O6Si7/c1-23(2,3)17-25(7,8)19-27(11,12)21-29(15,16)22-28(13,14)20-26(9,10)18-24(4,5)6/h1-16H3" + }, + "molarweight": 532.184, + "model_record": { + "m": 11.28969, + "sigma": 4.09893, + "epsilon_k": 194.90517 + } + }, + { + "identifier": { + "cas": "7632-51-1", + "name": "vanadium tetrachloride", + "iupac_name": "tetrachlorovanadium", + "smiles": "[Cl-].[Cl-].[Cl-].[Cl-].[V+4]", + "inchi": "InChI=1S/4ClH.V/h4*1H;/q;;;;+4/p-4" + }, + "molarweight": 189.823, + "model_record": { + "m": 1.63898, + "sigma": 4.5, + "epsilon_k": 443.09059 + } + }, + { + "identifier": { + "cas": "62184-10-5", + "name": "2,4,6-trimethylnonane", + "iupac_name": "2,4,6-trimethylnonane", + "smiles": "CCCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C12H26/c1-6-7-11(4)9-12(5)8-10(2)3/h10-12H,6-9H2,1-5H3" + }, + "molarweight": 170.203, + "model_record": { + "m": 4.84062, + "sigma": 3.98179, + "epsilon_k": 244.12431 + } + }, + { + "identifier": { + "cas": "109-99-9", + "name": "tetrahydrofuran", + "iupac_name": "oxolane", + "smiles": "C1CCOC1", + "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" + }, + "molarweight": 72.058, + "model_record": { + "m": 2.49122, + "sigma": 3.49913, + "epsilon_k": 273.14964, + "mu": 1.63 + } + }, + { + "identifier": { + "cas": "7525-62-4", + "name": "1-ethyl-3-vinylbenzene", + "iupac_name": "1-ethenyl-3-ethylbenzene", + "smiles": "C=Cc1cccc(CC)c1", + "inchi": "InChI=1S/C10H12/c1-3-9-6-5-7-10(4-2)8-9/h3,5-8H,1,4H2,2H3" + }, + "molarweight": 132.094, + "model_record": { + "m": 3.36551, + "sigma": 3.9446, + "epsilon_k": 308.69297 + } + }, + { + "identifier": { + "cas": "75163-98-3", + "name": "2,4-dimethyleicosane", + "iupac_name": "2,4-dimethylicosane", + "smiles": "CCCCCCCCCCCCCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C22H46/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(4)20-21(2)3/h21-22H,5-20H2,1-4H3" + }, + "molarweight": 310.36, + "model_record": { + "m": 11.79236, + "sigma": 3.5593, + "epsilon_k": 217.51348 + } + }, + { + "identifier": { + "cas": "431-03-8", + "name": "2,3-butanedione", + "iupac_name": "butane-2,3-dione", + "smiles": "CC(=O)C(C)=O", + "inchi": "InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3" + }, + "molarweight": 86.037, + "model_record": { + "m": 3.66054, + "sigma": 3.13998, + "epsilon_k": 236.45052, + "mu": 1.25013 + } + }, + { + "identifier": { + "cas": "2163-00-0", + "name": "1,6-dichlorohexane", + "iupac_name": "1,6-dichlorohexane", + "smiles": "ClCCCCCCCl", + "inchi": "InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2" + }, + "molarweight": 154.032, + "model_record": { + "m": 4.15638, + "sigma": 3.64191, + "epsilon_k": 285.34306 + } + }, + { + "identifier": { + "cas": "543-49-7", + "name": "2-heptanol", + "iupac_name": "heptan-2-ol", + "smiles": "CCCCCC(C)O", + "inchi": "InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3" + }, + "molarweight": 116.12, + "model_record": { + "m": 2.88461, + "sigma": 4.13203, + "epsilon_k": 283.81619, + "kappa_ab": 0.00231, + "epsilon_k_ab": 2938.00111, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "589-93-5", + "name": "2,5-dimethylpyridine", + "iupac_name": "2,5-dimethylpyridine", + "smiles": "Cc1ccc(C)nc1", + "inchi": "InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 3.52066, + "sigma": 3.55164, + "epsilon_k": 281.70977, + "mu": 2.16 + } + }, + { + "identifier": { + "cas": "434-64-0", + "name": "perfluorotoluene", + "iupac_name": "1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene", + "smiles": "Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F", + "inchi": "InChI=1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10" + }, + "molarweight": 235.987, + "model_record": { + "m": 4.37021, + "sigma": 3.45886, + "epsilon_k": 216.9885 + } + }, + { + "identifier": { + "cas": "107-51-7", + "name": "octamethyltrisiloxane", + "iupac_name": "dimethyl-bis(trimethylsilyloxy)silane", + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", + "inchi": "InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3" + }, + "molarweight": 236.108, + "model_record": { + "m": 5.25135, + "sigma": 4.15321, + "epsilon_k": 211.29842 + } + }, + { + "identifier": { + "cas": "7726-95-6", + "name": "bromine", + "iupac_name": "molecular bromine", + "smiles": "BrBr", + "inchi": "InChI=1S/Br2/c1-2" + }, + "molarweight": 157.837, + "model_record": { + "m": 1.87111, + "sigma": 3.31443, + "epsilon_k": 334.68958 + } + }, + { + "identifier": { + "cas": "107-08-4", + "name": "1-iodopropane", + "iupac_name": "1-iodopropane", + "smiles": "CCCI", + "inchi": "InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3" + }, + "molarweight": 169.959, + "model_record": { + "m": 2.30575, + "sigma": 3.8558, + "epsilon_k": 311.27835, + "mu": 2.04 + } + }, + { + "identifier": { + "cas": "108-68-9", + "name": "3,5-dimethylphenol", + "iupac_name": "3,5-dimethylphenol", + "smiles": "Cc1cc(C)cc(O)c1", + "inchi": "InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3" + }, + "molarweight": 122.073, + "model_record": { + "m": 2.76731, + "sigma": 4.01502, + "epsilon_k": 358.61558, + "kappa_ab": 0.00253, + "epsilon_k_ab": 2751.43048, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "75-28-5", + "name": "2-methylpropane", + "iupac_name": "2-methylpropane", + "smiles": "CC(C)C", + "inchi": "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" + }, + "molarweight": 58.078, + "model_record": { + "m": 2.23943, + "sigma": 3.77033, + "epsilon_k": 217.60377 + } + }, + { + "identifier": { + "cas": "13838-16-9", + "name": "enflurane", + "iupac_name": "2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane", + "smiles": "FC(F)OC(F)(F)C(F)Cl", + "inchi": "InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H" + }, + "molarweight": 183.971, + "model_record": { + "m": 4.16377, + "sigma": 3.28537, + "epsilon_k": 195.6078 + } + }, + { + "identifier": { + "cas": "447-53-0", + "name": "1,2-dihydronaphthalene", + "iupac_name": "1,2-dihydronaphthalene", + "smiles": "C1=Cc2ccccc2CC1", + "inchi": "InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2" + }, + "molarweight": 130.078, + "model_record": { + "m": 3.03295, + "sigma": 3.9464, + "epsilon_k": 344.91204 + } + }, + { + "identifier": { + "cas": "174899-82-2", + "name": "1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide", + "iupac_name": "bis(trifluoromethylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium", + "smiles": "CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F", + "inchi": "InChI=1S/C6H11N2.C2F6NO4S2/c1-3-8-5-4-7(2)6-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H,3H2,1-2H3;/q+1;-1" + }, + "molarweight": 391.01, + "model_record": { + "m": 4.48934, + "sigma": 4.5, + "epsilon_k": 550.0 + } + }, + { + "identifier": { + "cas": "111-42-2", + "name": "2,2'-diethanolamine (dea)", + "iupac_name": "2-(2-hydroxyethylamino)ethanol", + "smiles": "OCCNCCO", + "inchi": "InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2" + }, + "molarweight": 105.079, + "model_record": { + "m": 7.8196, + "sigma": 2.51778, + "epsilon_k": 132.88053, + "kappa_ab": 0.47928, + "epsilon_k_ab": 1948.16098, + "na": 3.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "151-56-4", + "name": "ethylenimine", + "iupac_name": "aziridine", + "smiles": "C1CN1", + "inchi": "InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2" + }, + "molarweight": 43.042, + "model_record": { + "m": 2.31053, + "sigma": 3.11275, + "epsilon_k": 259.24488, + "kappa_ab": 0.11094, + "epsilon_k_ab": 1038.16463, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "354-96-1", + "name": "perfluoro-2,3-dimethylbutane", + "iupac_name": "1,1,1,2,3,4,4,4-octafluoro-2,3-bis(trifluoromethyl)butane", + "smiles": "FC(F)(F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F", + "inchi": "InChI=1S/C6F14/c7-1(3(9,10)11,4(12,13)14)2(8,5(15,16)17)6(18,19)20" + }, + "molarweight": 337.978, + "model_record": { + "m": 4.18181, + "sigma": 3.78861, + "epsilon_k": 189.34699 + } + }, + { + "identifier": { + "cas": "26429-11-8", + "name": "4-methylheptadecane", + "iupac_name": "4-methylheptadecane", + "smiles": "CCCCCCCCCCCCCC(C)CCC", + "inchi": "InChI=1S/C18H38/c1-4-6-7-8-9-10-11-12-13-14-15-17-18(3)16-5-2/h18H,4-17H2,1-3H3" + }, + "molarweight": 254.297, + "model_record": { + "m": 5.36223, + "sigma": 4.41708, + "epsilon_k": 288.96074 + } + }, + { + "identifier": { + "cas": "6418-44-6", + "name": "3-methylheptadecane", + "iupac_name": "3-methylheptadecane", + "smiles": "CCCCCCCCCCCCCCC(C)CC", + "inchi": "InChI=1S/C18H38/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h18H,4-17H2,1-3H3" + }, + "molarweight": 254.297, + "model_record": { + "m": 7.45077, + "sigma": 3.93233, + "epsilon_k": 252.09369 + } + }, + { + "identifier": { + "cas": "111-86-4", + "name": "1-octanamine", + "iupac_name": "octan-1-amine", + "smiles": "CCCCCCCCN", + "inchi": "InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3" + }, + "molarweight": 129.152, + "model_record": { + "m": 3.77186, + "sigma": 3.9426, + "epsilon_k": 274.90676, + "kappa_ab": 0.00559, + "epsilon_k_ab": 1712.01041, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "105-58-8", + "name": "carbonic acid diethyl ester", + "iupac_name": "diethyl carbonate", + "smiles": "CCOC(=O)OCC", + "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" + }, + "molarweight": 118.063, + "model_record": { + "m": 4.14185, + "sigma": 3.38307, + "epsilon_k": 239.35345, + "mu": 1.1 + } + }, + { + "identifier": { + "cas": "111-62-6", + "name": "(z)-9-octadecenoic acid ethyl ester", + "iupac_name": "ethyl (z)-octadec-9-enoate", + "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC", + "inchi": "InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-" + }, + "molarweight": 310.287, + "model_record": { + "m": 6.08461, + "sigma": 4.40445, + "epsilon_k": 299.3266, + "mu": 1.81 + } + }, + { + "identifier": { + "cas": "762-63-0", + "name": "cis-4,4-dimethyl-2-pentene", + "iupac_name": "(z)-4,4-dimethylpent-2-ene", + "smiles": "C/C=C\\C(C)(C)C", + "inchi": "InChI=1S/C7H14/c1-5-6-7(2,3)4/h5-6H,1-4H3/b6-5-" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.92104, + "sigma": 3.95701, + "epsilon_k": 249.92459 + } + }, + { + "identifier": { + "cas": "335-27-3", + "name": "perfluoro-1,3-dimethylcyclohexane", + "iupac_name": "1,1,2,2,3,3,4,5,5,6-decafluoro-4,6-bis(trifluoromethyl)cyclohexane", + "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F", + "inchi": "InChI=1S/C8F16/c9-1(7(19,20)21)3(11,12)2(10,8(22,23)24)5(15,16)6(17,18)4(1,13)14" + }, + "molarweight": 399.974, + "model_record": { + "m": 4.79141, + "sigma": 3.80826, + "epsilon_k": 198.24067 + } + }, + { + "identifier": { + "cas": "756-13-8", + "name": "dodecafluoro-2-methylpentan-3-one", + "iupac_name": "1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-one", + "smiles": "O=C(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F", + "inchi": "InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16,17)18" + }, + "molarweight": 315.976, + "model_record": { + "m": 4.48058, + "sigma": 3.71439, + "epsilon_k": 175.86696 + } + }, + { + "identifier": { + "cas": "75-86-5", + "name": "2-hydroxy-2-methylpropionitrile", + "iupac_name": "2-hydroxy-2-methylpropanenitrile", + "smiles": "CC(C)(O)C#N", + "inchi": "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3" + }, + "molarweight": 85.053, + "model_record": { + "m": 2.23662, + "sigma": 3.94059, + "epsilon_k": 406.24134, + "kappa_ab": 0.0001, + "epsilon_k_ab": 2503.36442, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "143-07-7", + "name": "lauric acid", + "iupac_name": "dodecanoic acid", + "smiles": "CCCCCCCCCCCC(=O)O", + "inchi": "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" + }, + "molarweight": 200.178, + "model_record": { + "m": 5.1324, + "sigma": 4.0044, + "epsilon_k": 285.99504, + "kappa_ab": 0.00271, + "epsilon_k_ab": 3654.9118, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "563-16-6", + "name": "3,3-dimethylhexane", + "iupac_name": "3,3-dimethylhexane", + "smiles": "CCCC(C)(C)CC", + "inchi": "InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.21937, + "sigma": 4.03238, + "epsilon_k": 256.20469 + } + }, + { + "identifier": { + "cas": "7783-26-8", + "name": "trisilane", + "iupac_name": "disilylsilane", + "smiles": "[SiH3][SiH2][SiH3]", + "inchi": "InChI=1S/H8Si3/c1-3-2/h3H2,1-2H3" + }, + "molarweight": 91.993, + "model_record": { + "m": 2.45181, + "sigma": 4.03147, + "epsilon_k": 256.38088 + } + }, + { + "identifier": { + "cas": "872-55-9", + "name": "2-ethylthiophene", + "iupac_name": "2-ethylthiophene", + "smiles": "CCc1cccs1", + "inchi": "InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3" + }, + "molarweight": 112.035, + "model_record": { + "m": 3.23193, + "sigma": 3.62393, + "epsilon_k": 282.4304 + } + }, + { + "identifier": { + "cas": "6569-51-3", + "name": "borazine", + "iupac_name": "1,3,5,2,4,6-triazatriborinane", + "smiles": "B1NBNBN1", + "inchi": "InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H" + }, + "molarweight": 81.084, + "model_record": { + "m": 1.47621, + "sigma": 4.5, + "epsilon_k": 338.24131, + "kappa_ab": 0.00365, + "epsilon_k_ab": 686.97525, + "na": 3.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "3822-68-2", + "name": "difluoromethoxytrifluoromethane", + "iupac_name": "difluoromethoxy(trifluoro)methane", + "smiles": "FC(F)OC(F)(F)F", + "inchi": "InChI=1S/C2HF5O/c3-1(4)8-2(5,6)7/h1H" + }, + "molarweight": 135.995, + "model_record": { + "m": 3.36537, + "sigma": 3.14903, + "epsilon_k": 156.43279, + "mu": 1.5 + } + }, + { + "identifier": { + "cas": "75-45-6", + "name": "chlorodifluoromethane [r22]", + "iupac_name": "chloro(difluoro)methane", + "smiles": "FC(F)Cl", + "inchi": "InChI=1S/CHClF2/c2-1(3)4/h1H" + }, + "molarweight": 85.973, + "model_record": { + "m": 2.4077, + "sigma": 3.15948, + "epsilon_k": 187.11613, + "mu": 1.458 + } + }, + { + "identifier": { + "cas": "121-44-8", + "name": "triethylamine", + "iupac_name": "n,n-diethylethanamine", + "smiles": "CCN(CC)CC", + "inchi": "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3" + }, + "molarweight": 101.12, + "model_record": { + "m": 3.29493, + "sigma": 3.7908, + "epsilon_k": 240.45519 + } + }, + { + "identifier": { + "cas": "7785-70-8", + "name": "d-.alpha.-pinene", + "iupac_name": "(1r,5r)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene", + "smiles": "CC1=CC[C@@H]2C[C@H]1C2(C)C", + "inchi": "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1" + }, + "molarweight": 136.125, + "model_record": { + "m": 3.11578, + "sigma": 4.115, + "epsilon_k": 293.49292 + } + }, + { + "identifier": { + "cas": "1560-95-8", + "name": "2-methyltetradecane", + "iupac_name": "2-methyltetradecane", + "smiles": "CCCCCCCCCCCCC(C)C", + "inchi": "InChI=1S/C15H32/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h15H,4-14H2,1-3H3" + }, + "molarweight": 212.25, + "model_record": { + "m": 6.24738, + "sigma": 3.94387, + "epsilon_k": 252.16201 + } + }, + { + "identifier": { + "cas": "100-47-0", + "name": "benzonitrile", + "iupac_name": "benzonitrile", + "smiles": "N#Cc1ccccc1", + "inchi": "InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H" + }, + "molarweight": 103.042, + "model_record": { + "m": 3.25647, + "sigma": 3.55325, + "epsilon_k": 298.91653, + "mu": 4.18 + } + }, + { + "identifier": { + "cas": "2425-54-9", + "name": "1-chlorotetradecane", + "iupac_name": "1-chlorotetradecane", + "smiles": "CCCCCCCCCCCCCCCl", + "inchi": "InChI=1S/C14H29Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3" + }, + "molarweight": 232.196, + "model_record": { + "m": 6.402, + "sigma": 3.88956, + "epsilon_k": 265.17609 + } + }, + { + "identifier": { + "cas": "1120-34-9", + "name": "methyl erucate", + "iupac_name": "methyl (z)-docos-13-enoate", + "smiles": "CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OC", + "inchi": "InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-" + }, + "molarweight": 352.334, + "model_record": { + "m": 10.98621, + "sigma": 3.72906, + "epsilon_k": 243.26602 + } + }, + { + "identifier": { + "cas": "23153-23-3", + "name": "1,1,1,3,3-pentachloropropane", + "iupac_name": "1,1,1,3,3-pentachloropropane", + "smiles": "ClC(Cl)CC(Cl)(Cl)Cl", + "inchi": "InChI=1S/C3H3Cl5/c4-2(5)1-3(6,7)8/h2H,1H2" + }, + "molarweight": 213.868, + "model_record": { + "m": 3.59825, + "sigma": 3.74257, + "epsilon_k": 291.54726, + "mu": 1.08 + } + }, + { + "identifier": { + "cas": "622-38-8", + "name": "phenyl ethyl sulfide", + "iupac_name": "ethylsulfanylbenzene", + "smiles": "CCSc1ccccc1", + "inchi": "InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3" + }, + "molarweight": 138.05, + "model_record": { + "m": 3.76113, + "sigma": 3.69532, + "epsilon_k": 302.73934 + } + }, + { + "identifier": { + "cas": "18435-23-9", + "name": "2,3-dimethyltetradecane", + "iupac_name": "2,3-dimethyltetradecane", + "smiles": "CCCCCCCCCCCC(C)C(C)C", + "inchi": "InChI=1S/C16H34/c1-5-6-7-8-9-10-11-12-13-14-16(4)15(2)3/h15-16H,5-14H2,1-4H3" + }, + "molarweight": 226.266, + "model_record": { + "m": 5.79506, + "sigma": 4.12539, + "epsilon_k": 268.25811 + } + }, + { + "identifier": { + "cas": "112-34-5", + "name": "diethylene glycol monobutyl ether", + "iupac_name": "2-(2-butoxyethoxy)ethanol", + "smiles": "CCCCOCCOCCO", + "inchi": "InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3" + }, + "molarweight": 162.126, + "model_record": { + "m": 4.18108, + "sigma": 3.889, + "epsilon_k": 274.29093, + "kappa_ab": 0.01116, + "epsilon_k_ab": 2028.1552, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "541-41-3", + "name": "ethyl chloroformate", + "iupac_name": "ethyl carbonochloridate", + "smiles": "CCOC(=O)Cl", + "inchi": "InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3" + }, + "molarweight": 107.998, + "model_record": { + "m": 3.07101, + "sigma": 3.44727, + "epsilon_k": 254.37154, + "mu": 2.56 + } + }, + { + "identifier": { + "cas": "105-67-9", + "name": "2,4-dimethylphenol", + "iupac_name": "2,4-dimethylphenol", + "smiles": "Cc1ccc(O)c(C)c1", + "inchi": "InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3" + }, + "molarweight": 122.073, + "model_record": { + "m": 2.35891, + "sigma": 4.22855, + "epsilon_k": 380.08854, + "kappa_ab": 0.00463, + "epsilon_k_ab": 2419.64414, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "335-57-9", + "name": "perfluoro-n-heptane", + "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23" + }, + "molarweight": 387.974, + "model_record": { + "m": 5.11596, + "sigma": 3.75187, + "epsilon_k": 180.92292, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "110-71-4", + "name": "1,2-dimethoxyethane", + "iupac_name": "1,2-dimethoxyethane", + "smiles": "COCCOC", + "inchi": "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" + }, + "molarweight": 90.068, + "model_record": { + "m": 3.62847, + "sigma": 3.33187, + "epsilon_k": 230.55538, + "mu": 1.71 + } + }, + { + "identifier": { + "cas": "1560-89-0", + "name": "2-methylheptadecane", + "iupac_name": "2-methylheptadecane", + "smiles": "CCCCCCCCCCCCCCCC(C)C", + "inchi": "InChI=1S/C18H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h18H,4-17H2,1-3H3" + }, + "molarweight": 254.297, + "model_record": { + "m": 7.82256, + "sigma": 3.86876, + "epsilon_k": 246.40761 + } + }, + { + "identifier": { + "cas": "3710-84-7", + "name": "n-hydroxydiethylamine", + "iupac_name": "n,n-diethylhydroxylamine", + "smiles": "CCN(O)CC", + "inchi": "InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3" + }, + "molarweight": 89.084, + "model_record": { + "m": 4.3918, + "sigma": 3.17247, + "epsilon_k": 231.04972, + "kappa_ab": 0.00597, + "epsilon_k_ab": 1812.50102, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "1074-55-1", + "name": "p-methylpropylbenzene", + "iupac_name": "1-methyl-4-propylbenzene", + "smiles": "CCCc1ccc(C)cc1", + "inchi": "InChI=1S/C10H14/c1-3-4-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3" + }, + "molarweight": 134.11, + "model_record": { + "m": 3.71196, + "sigma": 3.87316, + "epsilon_k": 285.65038 + } + }, + { + "identifier": { + "cas": "75-76-3", + "name": "tetramethylsilane", + "iupac_name": "tetramethylsilane", + "smiles": "C[Si](C)(C)C", + "inchi": "InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3" + }, + "molarweight": 88.071, + "model_record": { + "m": 2.6885, + "sigma": 3.95084, + "epsilon_k": 220.42758 + } + }, + { + "identifier": { + "cas": "25449-61-0", + "name": "1,1,1-trifluoro-2-(1,1,2-trifluoroethoxy) ethane", + "iupac_name": "1,1,1-trifluoro-2-(1,1,2-trifluoroethoxy)ethane", + "smiles": "FCC(F)(F)OCC(F)(F)F", + "inchi": "InChI=1S/C4H4F6O/c5-1-4(9,10)11-2-3(6,7)8/h1-2H2" + }, + "molarweight": 182.017, + "model_record": { + "m": 4.86075, + "sigma": 3.17084, + "epsilon_k": 184.94086 + } + }, + { + "identifier": { + "cas": "112-72-1", + "name": "1-tetradecanol", + "iupac_name": "tetradecan-1-ol", + "smiles": "CCCCCCCCCCCCCCO", + "inchi": "InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3" + }, + "molarweight": 214.23, + "model_record": { + "m": 6.14784, + "sigma": 3.91299, + "epsilon_k": 267.80892, + "kappa_ab": 0.00328, + "epsilon_k_ab": 2742.58776, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "6876-23-9", + "name": "trans-1,2-dimethylcyclohexane", + "iupac_name": "(1r,2r)-1,2-dimethylcyclohexane", + "smiles": "C[C@H]1CCCC[C@@H]1C", + "inchi": "InChI=1/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8-/s2" + }, + "molarweight": 112.125, + "model_record": { + "m": 2.75105, + "sigma": 4.13827, + "epsilon_k": 291.30809 + } + }, + { + "identifier": { + "cas": "287-92-3", + "name": "cyclopentane", + "iupac_name": "cyclopentane", + "smiles": "C1CCCC1", + "inchi": "InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2" + }, + "molarweight": 70.078, + "model_record": { + "m": 2.25774, + "sigma": 3.75308, + "epsilon_k": 273.50029 + } + }, + { + "identifier": { + "cas": "1732-13-4", + "name": "1,2,3,6,7,8-hexahydropyrene", + "iupac_name": "1,2,3,6,7,8-hexahydropyrene", + "smiles": "c1cc2c3c(ccc4c3c1CCC4)CCC2", + "inchi": "InChI=1S/C16H16/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h7-10H,1-6H2" + }, + "molarweight": 208.125, + "model_record": { + "m": 4.09989, + "sigma": 4.07796, + "epsilon_k": 382.73168 + } + }, + { + "identifier": { + "cas": "107-93-7", + "name": "trans-2-butenoic acid", + "iupac_name": "(e)-but-2-enoic acid", + "smiles": "C/C=C/C(=O)O", + "inchi": "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+" + }, + "molarweight": 86.037, + "model_record": { + "m": 4.01532, + "sigma": 3.10577, + "epsilon_k": 289.48285, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3225.73362, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "106-70-7", + "name": "hexanoic acid methyl ester", + "iupac_name": "methyl hexanoate", + "smiles": "CCCCCC(=O)OC", + "inchi": "InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3" + }, + "molarweight": 130.099, + "model_record": { + "m": 4.46579, + "sigma": 3.53192, + "epsilon_k": 241.73075 + } + }, + { + "identifier": { + "cas": "20602-86-2", + "name": "diamyl oxalate", + "iupac_name": "dipentyl oxalate", + "smiles": "CCCCCOC(=O)C(=O)OCCCCC", + "inchi": "InChI=1S/C12H22O4/c1-3-5-7-9-15-11(13)12(14)16-10-8-6-4-2/h3-10H2,1-2H3" + }, + "molarweight": 230.152, + "model_record": { + "m": 5.86688, + "sigma": 3.84745, + "epsilon_k": 269.04678 + } + }, + { + "identifier": { + "cas": "78-77-3", + "name": "1-bromo-2-methylpropane", + "iupac_name": "1-bromo-2-methylpropane", + "smiles": "CC(C)CBr", + "inchi": "InChI=1S/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3" + }, + "molarweight": 135.989, + "model_record": { + "m": 2.74235, + "sigma": 3.74155, + "epsilon_k": 274.41035 + } + }, + { + "identifier": { + "cas": "109-64-8", + "name": "1,3-dibromopropane", + "iupac_name": "1,3-dibromopropane", + "smiles": "BrCCCBr", + "inchi": "InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2" + }, + "molarweight": 199.884, + "model_record": { + "m": 2.81529, + "sigma": 3.69431, + "epsilon_k": 328.67314, + "mu": 2.07 + } + }, + { + "identifier": { + "cas": "107-31-3", + "name": "methyl formate", + "iupac_name": "methyl formate", + "smiles": "COC=O", + "inchi": "InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3" + }, + "molarweight": 60.021, + "model_record": { + "m": 2.66025, + "sigma": 3.08466, + "epsilon_k": 237.14078, + "mu": 1.77 + } + }, + { + "identifier": { + "cas": "10544-95-3", + "name": "4-methyloctadecane", + "iupac_name": "4-methyloctadecane", + "smiles": "CCCCCCCCCCCCCCC(C)CCC", + "inchi": "InChI=1S/C19H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-19(3)17-5-2/h19H,4-18H2,1-3H3" + }, + "molarweight": 268.313, + "model_record": { + "m": 6.30226, + "sigma": 4.2476, + "epsilon_k": 275.41388 + } + }, + { + "identifier": { + "cas": "111-55-7", + "name": "ethylene glycol diacetate", + "iupac_name": "2-acetyloxyethyl acetate", + "smiles": "CC(=O)OCCOC(C)=O", + "inchi": "InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3" + }, + "molarweight": 146.058, + "model_record": { + "m": 5.53795, + "sigma": 3.18735, + "epsilon_k": 240.54736, + "mu": 2.32 + } + }, + { + "identifier": { + "cas": "78-87-5", + "name": "1,2-dichloropropane", + "iupac_name": "1,2-dichloropropane", + "smiles": "CC(Cl)CCl", + "inchi": "InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3" + }, + "molarweight": 111.985, + "model_record": { + "m": 2.52453, + "sigma": 3.73052, + "epsilon_k": 291.64502, + "mu": 1.9 + } + }, + { + "identifier": { + "cas": "590-86-3", + "name": "3-methylbutyraldehyde", + "iupac_name": "3-methylbutanal", + "smiles": "CC(C)CC=O", + "inchi": "InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3" + }, + "molarweight": 86.073, + "model_record": { + "m": 3.18638, + "sigma": 3.55785, + "epsilon_k": 253.00738 + } + }, + { + "identifier": { + "cas": "18720-62-2", + "name": "2-methyl-heptanol-3", + "iupac_name": "2-methylheptan-3-ol", + "smiles": "CCCCC(O)C(C)C", + "inchi": "InChI=1S/C8H18O/c1-4-5-6-8(9)7(2)3/h7-9H,4-6H2,1-3H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 5.90703, + "sigma": 3.3167, + "epsilon_k": 213.5959, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3920.01087, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "77-73-6", + "name": "dicyclopentadiene", + "iupac_name": "tricyclo[5.2.1.02,6]deca-3,8-diene", + "smiles": "C1=CC2C3C=CC(C3)C2C1", + "inchi": "InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2" + }, + "molarweight": 132.094, + "model_record": { + "m": 2.54336, + "sigma": 4.21529, + "epsilon_k": 350.27415 + } + }, + { + "identifier": { + "cas": "355-02-2", + "name": "perfluoromethylcyclohexane", + "iupac_name": "1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane", + "smiles": "FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F", + "inchi": "InChI=1S/C7F14/c8-1(7(19,20)21)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12" + }, + "molarweight": 349.978, + "model_record": { + "m": 4.22497, + "sigma": 3.83358, + "epsilon_k": 197.32599 + } + }, + { + "identifier": { + "cas": "638-46-0", + "name": "ethyl butyl sulfide", + "iupac_name": "1-ethylsulfanylbutane", + "smiles": "CCCCSCC", + "inchi": "InChI=1S/C6H14S/c1-3-5-6-7-4-2/h3-6H2,1-2H3" + }, + "molarweight": 118.082, + "model_record": { + "m": 3.65249, + "sigma": 3.73216, + "epsilon_k": 264.28684 + } + }, + { + "identifier": { + "cas": "536-78-7", + "name": "3-ethylpyridine", + "iupac_name": "3-ethylpyridine", + "smiles": "CCc1cccnc1", + "inchi": "InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 3.15241, + "sigma": 3.68819, + "epsilon_k": 304.7802, + "mu": 2.41 + } + }, + { + "identifier": { + "cas": "2374-14-3", + "name": "1,3,5-tris(3,3,3-trifluoropropyl)-1,3,5-trimethylcyclotrisiloxane", + "iupac_name": "2,4,6-trimethyl-2,4,6-tris(3,3,3-trifluoropropyl)-1,3,5,2,4,6-trioxatrisilinane", + "smiles": "C[Si]1(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O1", + "inchi": "InChI=1S/C12H21F9O3Si3/c1-25(7-4-10(13,14)15)22-26(2,8-5-11(16,17)18)24-27(3,23-25)9-6-12(19,20)21/h4-9H2,1-3H3" + }, + "molarweight": 468.065, + "model_record": { + "m": 9.67999, + "sigma": 3.693, + "epsilon_k": 195.63639 + } + }, + { + "identifier": { + "cas": "84030-20-6", + "name": "7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene", + "iupac_name": "1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidine", + "smiles": "CN1CCCN2CCCN=C12", + "inchi": "InChI=1S/C8H15N3/c1-10-5-3-7-11-6-2-4-9-8(10)11/h2-7H2,1H3" + }, + "molarweight": 153.127, + "model_record": { + "m": 4.12404, + "sigma": 3.6836, + "epsilon_k": 323.82893 + } + }, + { + "identifier": { + "cas": "75-19-4", + "name": "cyclopropane", + "iupac_name": "cyclopropane", + "smiles": "C1CC1", + "inchi": "InChI=1S/C3H6/c1-2-3-1/h1-3H2" + }, + "molarweight": 42.047, + "model_record": { + "m": 1.85512, + "sigma": 3.47557, + "epsilon_k": 232.78501 + } + }, + { + "identifier": { + "cas": "75-24-1", + "name": "trimethylaluminum", + "iupac_name": "trimethylalumane", + "smiles": "[Al].[CH3].[CH3].[CH3]", + "inchi": "InChI=1S/3CH3.Al/h3*1H3;" + }, + "molarweight": 72.052, + "model_record": { + "m": 3.07608, + "sigma": 3.51643, + "epsilon_k": 286.24799, + "mu": 1.59789 + } + }, + { + "identifier": { + "cas": "7664-39-3", + "name": "hydrogen fluoride", + "iupac_name": "fluorane", + "smiles": "F", + "inchi": "InChI=1S/FH/h1H" + }, + "molarweight": 20.006, + "model_record": { + "m": 1.23675, + "sigma": 2.90791, + "epsilon_k": 322.58425, + "mu": 1.82 + } + }, + { + "identifier": { + "cas": "88-95-9", + "name": "phthaloyl chloride", + "iupac_name": "benzene-1,2-dicarbonyl chloride", + "smiles": "O=C(Cl)c1ccccc1C(=O)Cl", + "inchi": "InChI=1S/C8H4Cl2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H" + }, + "molarweight": 201.959, + "model_record": { + "m": 3.43154, + "sigma": 3.94469, + "epsilon_k": 363.88343 + } + }, + { + "identifier": { + "cas": "105-21-5", + "name": "gamma-heptanolactone", + "iupac_name": "5-propyloxolan-2-one", + "smiles": "CCCC1CCC(=O)O1", + "inchi": "InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3" + }, + "molarweight": 128.084, + "model_record": { + "m": 3.74354, + "sigma": 3.67007, + "epsilon_k": 328.12524 + } + }, + { + "identifier": { + "cas": "55000-54-9", + "name": "2,6-dimethyl-3-octylnaphthalene", + "iupac_name": "2,6-dimethyl-3-octylnaphthalene", + "smiles": "CCCCCCCCc1cc2cc(C)ccc2cc1C", + "inchi": "InChI=1S/C20H28/c1-4-5-6-7-8-9-10-18-15-20-13-16(2)11-12-19(20)14-17(18)3/h11-15H,4-10H2,1-3H3" + }, + "molarweight": 268.219, + "model_record": { + "m": 6.90604, + "sigma": 3.91531, + "epsilon_k": 295.37663 + } + }, + { + "identifier": { + "cas": "105-38-4", + "name": "vinyl propionate", + "iupac_name": "ethenyl propanoate", + "smiles": "C=COC(=O)CC", + "inchi": "InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3" + }, + "molarweight": 100.052, + "model_record": { + "m": 3.77659, + "sigma": 3.34434, + "epsilon_k": 232.74258 + } + }, + { + "identifier": { + "cas": "112-55-0", + "name": "n-dodecyl mercaptan", + "iupac_name": "dodecane-1-thiol", + "smiles": "CCCCCCCCCCCCS", + "inchi": "InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" + }, + "molarweight": 202.176, + "model_record": { + "m": 4.77538, + "sigma": 4.17666, + "epsilon_k": 291.3957, + "kappa_ab": 0.00031, + "epsilon_k_ab": 3221.30897, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "10025-87-3", + "name": "phosphoryl chloride", + "iupac_name": "phosphoryl trichloride", + "smiles": "O=P(Cl)(Cl)Cl", + "inchi": "InChI=1S/Cl3OP/c1-5(2,3)4" + }, + "molarweight": 151.875, + "model_record": { + "m": 2.69215, + "sigma": 3.58193, + "epsilon_k": 287.00284, + "mu": 2.42 + } + }, + { + "identifier": { + "cas": "99-62-7", + "name": "1,3-diisopropylbenzene", + "iupac_name": "1,3-di(propan-2-yl)benzene", + "smiles": "CC(C)c1cccc(C(C)C)c1", + "inchi": "InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3" + }, + "molarweight": 162.141, + "model_record": { + "m": 4.46773, + "sigma": 3.87604, + "epsilon_k": 267.29506 + } + }, + { + "identifier": { + "cas": "2314-97-8", + "name": "iodotrifluoromethane", + "iupac_name": "trifluoro(iodo)methane", + "smiles": "FC(F)(F)I", + "inchi": "InChI=1S/CF3I/c2-1(3,4)5" + }, + "molarweight": 195.9, + "model_record": { + "m": 2.1598, + "sigma": 3.68288, + "epsilon_k": 214.8023, + "mu": 0.92 + } + }, + { + "identifier": { + "cas": "92-85-3", + "name": "thianthrene", + "iupac_name": "thianthrene", + "smiles": "c1ccc2c(c1)Sc1ccccc1S2", + "inchi": "InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" + }, + "molarweight": 216.007, + "model_record": { + "m": 3.99839, + "sigma": 3.96357, + "epsilon_k": 392.09778 + } + }, + { + "identifier": { + "cas": "17312-44-6", + "name": "2,3-dimethyldecane", + "iupac_name": "2,3-dimethyldecane", + "smiles": "CCCCCCCC(C)C(C)C", + "inchi": "InChI=1S/C12H26/c1-5-6-7-8-9-10-12(4)11(2)3/h11-12H,5-10H2,1-4H3" + }, + "molarweight": 170.203, + "model_record": { + "m": 4.61803, + "sigma": 4.05824, + "epsilon_k": 262.03675 + } + }, + { + "identifier": { + "cas": "87-61-6", + "name": "1,2,3-trichlorobenzene", + "iupac_name": "1,2,3-trichlorobenzene", + "smiles": "Clc1cccc(Cl)c1Cl", + "inchi": "InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H" + }, + "molarweight": 179.93, + "model_record": { + "m": 3.32058, + "sigma": 3.74383, + "epsilon_k": 334.18319, + "mu": 2.44 + } + }, + { + "identifier": { + "cas": "1551-21-9", + "name": "methyl isopropyl sulfide", + "iupac_name": "2-methylsulfanylpropane", + "smiles": "CSC(C)C", + "inchi": "InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3" + }, + "molarweight": 90.05, + "model_record": { + "m": 2.65363, + "sigma": 3.77723, + "epsilon_k": 274.36378 + } + }, + { + "identifier": { + "cas": "121-14-2", + "name": "2,4-dinitrotoluene", + "iupac_name": "1-methyl-2,4-dinitrobenzene", + "smiles": "Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]", + "inchi": "InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3" + }, + "molarweight": 182.033, + "model_record": { + "m": 3.90231, + "sigma": 3.69636, + "epsilon_k": 361.72261, + "mu": 4.32 + } + }, + { + "identifier": { + "cas": "595-37-9", + "name": "2,2-dimethylbutanoic acid", + "iupac_name": "2,2-dimethylbutanoic acid", + "smiles": "CCC(C)(C)C(=O)O", + "inchi": "InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)" + }, + "molarweight": 116.084, + "model_record": { + "m": 5.134, + "sigma": 3.23328, + "epsilon_k": 233.85561, + "kappa_ab": 0.04893, + "epsilon_k_ab": 1983.61924, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "108-86-1", + "name": "bromobenzene", + "iupac_name": "bromobenzene", + "smiles": "Brc1ccccc1", + "inchi": "InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 155.957, + "model_record": { + "m": 2.72034, + "sigma": 3.77446, + "epsilon_k": 327.7337, + "mu": 1.7 + } + }, + { + "identifier": { + "cas": "112-06-1", + "name": "heptyl acetate", + "iupac_name": "heptyl acetate", + "smiles": "CCCCCCCOC(C)=O", + "inchi": "InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3" + }, + "molarweight": 158.131, + "model_record": { + "m": 5.29898, + "sigma": 3.58679, + "epsilon_k": 240.96585 + } + }, + { + "identifier": { + "cas": "288-32-4", + "name": "1h-imidazole", + "iupac_name": "1h-imidazole", + "smiles": "c1c[nH]cn1", + "inchi": "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)" + }, + "molarweight": 68.037, + "model_record": { + "m": 4.14062, + "sigma": 2.75025, + "epsilon_k": 237.38272, + "kappa_ab": 0.9, + "epsilon_k_ab": 2864.98261, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "355-28-2", + "name": "2,2,3,3,4,4,5,5,5-nonafluoro-1-pentanol", + "iupac_name": "2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol", + "smiles": "OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C5H3F9O/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14/h15H,1H2" + }, + "molarweight": 250.004, + "model_record": { + "m": 3.81198, + "sigma": 3.75838, + "epsilon_k": 217.87589, + "kappa_ab": 0.00441, + "epsilon_k_ab": 2515.8383, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "622-97-9", + "name": "p-methyl-styrene", + "iupac_name": "1-ethenyl-4-methylbenzene", + "smiles": "C=Cc1ccc(C)cc1", + "inchi": "InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3" + }, + "molarweight": 118.078, + "model_record": { + "m": 3.33333, + "sigma": 3.77265, + "epsilon_k": 300.12534 + } + }, + { + "identifier": { + "cas": "96-54-8", + "name": "n-methyl pyrrole", + "iupac_name": "1-methylpyrrole", + "smiles": "Cn1cccc1", + "inchi": "InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3" + }, + "molarweight": 81.058, + "model_record": { + "m": 3.08939, + "sigma": 3.38913, + "epsilon_k": 276.12466, + "mu": 1.73 + } + }, + { + "identifier": { + "cas": "7783-61-1", + "name": "silicon tetrafluoride", + "iupac_name": "tetrafluorosilane", + "smiles": "F[Si](F)(F)F", + "inchi": "InChI=1S/F4Si/c1-5(2,3)4" + }, + "molarweight": 103.971, + "model_record": { + "m": 3.29363, + "sigma": 2.79753, + "epsilon_k": 116.02648 + } + }, + { + "identifier": { + "cas": "627-05-4", + "name": "1-nitrobutane", + "iupac_name": "1-nitrobutane", + "smiles": "CCCC[N+](=O)[O-]", + "inchi": "InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3" + }, + "molarweight": 103.063, + "model_record": { + "m": 3.617, + "sigma": 3.4261, + "epsilon_k": 264.38587, + "mu": 3.59 + } + }, + { + "identifier": { + "cas": "110-42-9", + "name": "decanoic acid methyl ester", + "iupac_name": "methyl decanoate", + "smiles": "CCCCCCCCCC(=O)OC", + "inchi": "InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3" + }, + "molarweight": 186.162, + "model_record": { + "m": 5.79931, + "sigma": 3.69896, + "epsilon_k": 249.01319, + "mu": 2.08 + } + }, + { + "identifier": { + "cas": "6975-98-0", + "name": "2-methyldecane", + "iupac_name": "2-methyldecane", + "smiles": "CCCCCCCCC(C)C", + "inchi": "InChI=1S/C11H24/c1-4-5-6-7-8-9-10-11(2)3/h11H,4-10H2,1-3H3" + }, + "molarweight": 156.188, + "model_record": { + "m": 4.87058, + "sigma": 3.88386, + "epsilon_k": 245.87139 + } + }, + { + "identifier": { + "cas": "107-05-1", + "name": "3-chloro-1-propene", + "iupac_name": "3-chloroprop-1-ene", + "smiles": "C=CCCl", + "inchi": "InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2" + }, + "molarweight": 76.008, + "model_record": { + "m": 2.43958, + "sigma": 3.49129, + "epsilon_k": 254.12751, + "mu": 2.0 + } + }, + { + "identifier": { + "cas": "17302-24-8", + "name": "2,4-dimethylnonane", + "iupac_name": "2,4-dimethylnonane", + "smiles": "CCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C11H24/c1-5-6-7-8-11(4)9-10(2)3/h10-11H,5-9H2,1-4H3" + }, + "molarweight": 156.188, + "model_record": { + "m": 5.0097, + "sigma": 3.8338, + "epsilon_k": 237.31989 + } + }, + { + "identifier": { + "cas": "55429-35-1", + "name": "1,7-dicyclopentyl-4-(3-cyclopentylpropyl)heptane", + "iupac_name": "[7-cyclopentyl-4-(3-cyclopentylpropyl)heptyl]cyclopentane", + "smiles": "C1CCC(CCCC(CCCC2CCCC2)CCCC2CCCC2)C1", + "inchi": "InChI=1S/C25H46/c1-2-11-22(10-1)16-7-19-25(20-8-17-23-12-3-4-13-23)21-9-18-24-14-5-6-15-24/h22-25H,1-21H2" + }, + "molarweight": 346.36, + "model_record": { + "m": 7.84833, + "sigma": 4.16454, + "epsilon_k": 290.38467 + } + }, + { + "identifier": { + "cas": "124-40-3", + "name": "dimethylamine", + "iupac_name": "n-methylmethanamine", + "smiles": "CNC", + "inchi": "InChI=1S/C2H7N/c1-3-2/h3H,1-2H3" + }, + "molarweight": 45.058, + "model_record": { + "m": 2.29695, + "sigma": 3.34472, + "epsilon_k": 225.25687, + "kappa_ab": 0.02657, + "epsilon_k_ab": 988.83672, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1072-16-8", + "name": "2,7-dimethyloctane", + "iupac_name": "2,7-dimethyloctane", + "smiles": "CC(C)CCCCC(C)C", + "inchi": "InChI=1S/C10H22/c1-9(2)7-5-6-8-10(3)4/h9-10H,5-8H2,1-4H3" + }, + "molarweight": 142.172, + "model_record": { + "m": 4.309, + "sigma": 3.93099, + "epsilon_k": 245.07869 + } + }, + { + "identifier": { + "cas": "141-62-8", + "name": "decamethyltetrasiloxane", + "iupac_name": "[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-trimethylsilyloxysilane", + "smiles": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C", + "inchi": "InChI=1S/C10H30O3Si4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-10H3" + }, + "molarweight": 310.127, + "model_record": { + "m": 6.63032, + "sigma": 4.17216, + "epsilon_k": 206.12642 + } + }, + { + "identifier": { + "cas": "625-84-3", + "name": "2,5-dimethyl pyrrole", + "iupac_name": "2,5-dimethyl-1h-pyrrole", + "smiles": "Cc1ccc(C)[nH]1", + "inchi": "InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3" + }, + "molarweight": 95.073, + "model_record": { + "m": 4.9219, + "sigma": 3.0347, + "epsilon_k": 246.87869, + "mu": 2.064 + } + }, + { + "identifier": { + "cas": "88-75-5", + "name": "o-nitrophenol", + "iupac_name": "2-nitrophenol", + "smiles": "O=[N+]([O-])c1ccccc1O", + "inchi": "InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H" + }, + "molarweight": 139.027, + "model_record": { + "m": 3.7188, + "sigma": 3.44771, + "epsilon_k": 299.64521, + "kappa_ab": 0.9, + "epsilon_k_ab": 211.12794, + "na": 1.0, + "nb": 3.0 + } + }, + { + "identifier": { + "cas": "355-42-0", + "name": "perfluorohexane", + "iupac_name": "1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20" + }, + "molarweight": 337.978, + "model_record": { + "m": 4.71463, + "sigma": 3.68131, + "epsilon_k": 176.00639 + } + }, + { + "identifier": { + "cas": "4850-28-6", + "name": "1-cis-2-trans-4-trimethylcyclopentane", + "iupac_name": "(1r,2s)-1,2,4-trimethylcyclopentane", + "smiles": "C[C@@H]1C[C@@H](C)[C@@H](C)C1", + "inchi": "InChI=1/C8H16/c1-6-4-7(2)8(3)5-6/h6-8H,4-5H2,1-3H3/t6-,7-,8+" + }, + "molarweight": 112.125, + "model_record": { + "m": 2.93534, + "sigma": 4.05617, + "epsilon_k": 275.52874 + } + }, + { + "identifier": { + "cas": "690-93-7", + "name": "trans-2,2-dimethyl-3-hexene", + "iupac_name": "(e)-2,2-dimethylhex-3-ene", + "smiles": "CC/C=C/C(C)(C)C", + "inchi": "InChI=1S/C8H16/c1-5-6-7-8(2,3)4/h6-7H,5H2,1-4H3/b7-6+" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.62903, + "sigma": 3.84198, + "epsilon_k": 233.29859 + } + }, + { + "identifier": { + "cas": "13151-34-3", + "name": "3-methyldecane", + "iupac_name": "3-methyldecane", + "smiles": "CCCCCCCC(C)CC", + "inchi": "InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3" + }, + "molarweight": 156.188, + "model_record": { + "m": 4.1835, + "sigma": 4.09797, + "epsilon_k": 266.95381 + } + }, + { + "identifier": { + "cas": "628-55-7", + "name": "diisobutyl ether", + "iupac_name": "2-methyl-1-(2-methylpropoxy)propane", + "smiles": "CC(C)COCC(C)C", + "inchi": "InChI=1S/C8H18O/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 3.9573, + "sigma": 3.85099, + "epsilon_k": 235.00384 + } + }, + { + "identifier": { + "cas": "565-75-3", + "name": "2,3,4-trimethyl pentane", + "iupac_name": "2,3,4-trimethylpentane", + "smiles": "CC(C)C(C)C(C)C", + "inchi": "InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.17623, + "sigma": 4.03277, + "epsilon_k": 259.56788 + } + }, + { + "identifier": { + "cas": "127-18-4", + "name": "tetrachloroethylene", + "iupac_name": "1,1,2,2-tetrachloroethene", + "smiles": "ClC(Cl)=C(Cl)Cl", + "inchi": "InChI=1S/C2Cl4/c3-1(4)2(5)6" + }, + "molarweight": 163.875, + "model_record": { + "m": 2.69164, + "sigma": 3.71137, + "epsilon_k": 303.51594 + } + }, + { + "identifier": { + "cas": "628-28-4", + "name": "methyl butyl ether", + "iupac_name": "1-methoxybutane", + "smiles": "CCCCOC", + "inchi": "InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3" + }, + "molarweight": 88.089, + "model_record": { + "m": 3.08778, + "sigma": 3.66242, + "epsilon_k": 238.39141, + "mu": 1.25 + } + }, + { + "identifier": { + "cas": "105-66-8", + "name": "butanoic acid propyl ester", + "iupac_name": "propyl butanoate", + "smiles": "CCCOC(=O)CCC", + "inchi": "InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3" + }, + "molarweight": 130.099, + "model_record": { + "m": 4.27121, + "sigma": 3.59938, + "epsilon_k": 241.48775, + "mu": 1.75 + } + }, + { + "identifier": { + "cas": "290-37-9", + "name": "pyrazine", + "iupac_name": "pyrazine", + "smiles": "c1cnccn1", + "inchi": "InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H" + }, + "molarweight": 80.037, + "model_record": { + "m": 2.82189, + "sigma": 3.31028, + "epsilon_k": 239.79933, + "mu": 4.22 + } + }, + { + "identifier": { + "cas": "629-05-0", + "name": "1-octyne", + "iupac_name": "oct-1-yne", + "smiles": "C#CCCCCCC", + "inchi": "InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3" + }, + "molarweight": 110.11, + "model_record": { + "m": 3.74554, + "sigma": 3.73511, + "epsilon_k": 247.89273, + "mu": 0.96 + } + }, + { + "identifier": { + "cas": "5614-37-9", + "name": "methoxycyclopentane", + "iupac_name": "methoxycyclopentane", + "smiles": "COC1CCCC1", + "inchi": "InChI=1S/C6H12O/c1-7-6-4-2-3-5-6/h6H,2-5H2,1H3" + }, + "molarweight": 100.089, + "model_record": { + "m": 3.09647, + "sigma": 3.68029, + "epsilon_k": 265.19482 + } + }, + { + "identifier": { + "cas": "108-47-4", + "name": "2,4-dimethylpyridine", + "iupac_name": "2,4-dimethylpyridine", + "smiles": "Cc1ccnc(C)c1", + "inchi": "InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 3.3186, + "sigma": 3.62841, + "epsilon_k": 294.02923 + } + }, + { + "identifier": { + "cas": "100-42-5", + "name": "styrene", + "iupac_name": "styrene", + "smiles": "C=Cc1ccccc1", + "inchi": "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" + }, + "molarweight": 104.063, + "model_record": { + "m": 3.08735, + "sigma": 3.71027, + "epsilon_k": 295.82828 + } + }, + { + "identifier": { + "cas": "112-07-2", + "name": "2-butoxyethyl acetate", + "iupac_name": "2-butoxyethyl acetate", + "smiles": "CCCCOCCOC(C)=O", + "inchi": "InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3" + }, + "molarweight": 160.11, + "model_record": { + "m": 5.49081, + "sigma": 3.47348, + "epsilon_k": 238.23978 + } + }, + { + "identifier": { + "cas": "112-23-2", + "name": "heptyl formate", + "iupac_name": "heptyl formate", + "smiles": "CCCCCCCOC=O", + "inchi": "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3" + }, + "molarweight": 144.115, + "model_record": { + "m": 4.86742, + "sigma": 3.5668, + "epsilon_k": 244.16673 + } + }, + { + "identifier": { + "cas": "1002-43-3", + "name": "3-methylundecane", + "iupac_name": "3-methylundecane", + "smiles": "CCCCCCCCC(C)CC", + "inchi": "InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3" + }, + "molarweight": 170.203, + "model_record": { + "m": 4.59616, + "sigma": 4.07712, + "epsilon_k": 265.03999 + } + }, + { + "identifier": { + "cas": "110-38-3", + "name": "decanoic acid ethyl ester", + "iupac_name": "ethyl decanoate", + "smiles": "CCCCCCCCCC(=O)OCC", + "inchi": "InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3" + }, + "molarweight": 200.178, + "model_record": { + "m": 6.19747, + "sigma": 3.71893, + "epsilon_k": 246.30589 + } + }, + { + "identifier": { + "cas": "623-36-9", + "name": "2-methyl-2-pentenal", + "iupac_name": "(e)-2-methylpent-2-enal", + "smiles": "CCC=C(C)C=O", + "inchi": "InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3" + }, + "molarweight": 98.073, + "model_record": { + "m": 17.08586, + "sigma": 1.98844, + "epsilon_k": 139.20819 + } + }, + { + "identifier": { + "cas": "112-53-8", + "name": "1-dodecanol", + "iupac_name": "dodecan-1-ol", + "smiles": "CCCCCCCCCCCCO", + "inchi": "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" + }, + "molarweight": 186.198, + "model_record": { + "m": 5.72518, + "sigma": 3.81916, + "epsilon_k": 262.94819, + "kappa_ab": 0.00161, + "epsilon_k_ab": 2967.99239, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "66711-86-2", + "name": "(e)-1,1,1,4,4,4-hexafluorobut-2-ene", + "iupac_name": "(e)-1,1,1,4,4,4-hexafluorobut-2-ene", + "smiles": "FC(F)(F)/C=C/C(F)(F)F", + "inchi": "InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1+" + }, + "molarweight": 164.006, + "model_record": { + "m": 3.92242, + "sigma": 3.28839, + "epsilon_k": 169.8351 + } + }, + { + "identifier": { + "cas": "230-27-3", + "name": "7,8-benzoquinoline", + "iupac_name": "benzo[h]quinoline", + "smiles": "c1ccc2c(c1)ccc1cccnc12", + "inchi": "InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H" + }, + "molarweight": 179.073, + "model_record": { + "m": 3.68493, + "sigma": 3.95913, + "epsilon_k": 395.13103 + } + }, + { + "identifier": { + "cas": "627-90-7", + "name": "undecanoic acid ethyl ester", + "iupac_name": "ethyl undecanoate", + "smiles": "CCCCCCCCCCC(=O)OCC", + "inchi": "InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3" + }, + "molarweight": 214.193, + "model_record": { + "m": 7.26437, + "sigma": 3.59639, + "epsilon_k": 233.66932 + } + }, + { + "identifier": { + "cas": "629-04-9", + "name": "1-bromoheptane", + "iupac_name": "1-bromoheptane", + "smiles": "CCCCCCCBr", + "inchi": "InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3" + }, + "molarweight": 178.036, + "model_record": { + "m": 4.06873, + "sigma": 3.7463, + "epsilon_k": 268.74094, + "mu": 2.16 + } + }, + { + "identifier": { + "cas": "762-62-9", + "name": "4,4-dimethyl-1-pentene", + "iupac_name": "4,4-dimethylpent-1-ene", + "smiles": "C=CCC(C)(C)C", + "inchi": "InChI=1S/C7H14/c1-5-6-7(2,3)4/h5H,1,6H2,2-4H3" + }, + "molarweight": 98.11, + "model_record": { + "m": 2.88984, + "sigma": 3.99143, + "epsilon_k": 244.74101 + } + }, + { + "identifier": { + "cas": "79-38-9", + "name": "chlorotrifluoroethylene", + "iupac_name": "1-chloro-1,2,2-trifluoroethene", + "smiles": "FC(F)=C(F)Cl", + "inchi": "InChI=1S/C2ClF3/c3-1(4)2(5)6" + }, + "molarweight": 115.964, + "model_record": { + "m": 2.55275, + "sigma": 3.37703, + "epsilon_k": 191.75837 + } + }, + { + "identifier": { + "cas": "110-02-1", + "name": "thiophene", + "iupac_name": "thiophene", + "smiles": "c1ccsc1", + "inchi": "InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H" + }, + "molarweight": 84.003, + "model_record": { + "m": 2.39045, + "sigma": 3.54152, + "epsilon_k": 299.898 + } + }, + { + "identifier": { + "cas": "107-29-9", + "name": "acetaldoxime", + "iupac_name": "(ne)-n-ethylidenehydroxylamine", + "smiles": "CC=NO", + "inchi": "InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3" + }, + "molarweight": 59.037, + "model_record": { + "m": 4.22473, + "sigma": 2.68578, + "epsilon_k": 205.65451, + "kappa_ab": 0.20148, + "epsilon_k_ab": 1338.21076, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "1632-16-2", + "name": "2-ethyl-1-hexene", + "iupac_name": "3-methylideneheptane", + "smiles": "C=C(CC)CCCC", + "inchi": "InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3" + }, + "molarweight": 112.125, + "model_record": { + "m": 6.26475, + "sigma": 3.14203, + "epsilon_k": 188.73986 + } + }, + { + "identifier": { + "cas": "1132-39-4", + "name": "diphenyl selenide", + "iupac_name": "phenylselanylbenzene", + "smiles": "c1ccc([Se]c2ccccc2)cc1", + "inchi": "InChI=1S/C12H10Se/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" + }, + "molarweight": 233.995, + "model_record": { + "m": 5.11542, + "sigma": 3.64339, + "epsilon_k": 306.83927 + } + }, + { + "identifier": { + "cas": "629-11-8", + "name": "1,6-hexanediol", + "iupac_name": "hexane-1,6-diol", + "smiles": "OCCCCCCO", + "inchi": "InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2" + }, + "molarweight": 118.099, + "model_record": { + "m": 3.37951, + "sigma": 3.79315, + "epsilon_k": 313.72181, + "kappa_ab": 0.00608, + "epsilon_k_ab": 2549.80916, + "na": 2.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "696-71-9", + "name": "cyclooctanol", + "iupac_name": "cyclooctanol", + "smiles": "OC1CCCCCCC1", + "inchi": "InChI=1S/C8H16O/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2" + }, + "molarweight": 128.12, + "model_record": { + "m": 10.85314, + "sigma": 2.52287, + "epsilon_k": 182.03137, + "kappa_ab": 0.0001, + "epsilon_k_ab": 3998.12506, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "872-50-4", + "name": "n-methyl-2-pyrrolidone", + "iupac_name": "1-methylpyrrolidin-2-one", + "smiles": "CN1CCCC1=O", + "inchi": "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" + }, + "molarweight": 99.068, + "model_record": { + "m": 3.22439, + "sigma": 3.50038, + "epsilon_k": 312.79027, + "mu": 4.09 + } + }, + { + "identifier": { + "cas": "98-13-5", + "name": "trichlorophenylsilane", + "iupac_name": "trichloro(phenyl)silane", + "smiles": "Cl[Si](Cl)(Cl)c1ccccc1", + "inchi": "InChI=1S/C6H5Cl3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 209.923, + "model_record": { + "m": 3.77834, + "sigma": 3.89057, + "epsilon_k": 292.96505, + "mu": 2.41 + } + }, + { + "identifier": { + "cas": "14027-78-2", + "name": "dipentyl adipate", + "iupac_name": "dipentyl hexanedioate", + "smiles": "CCCCCOC(=O)CCCCC(=O)OCCCCC", + "inchi": "InChI=1S/C16H30O4/c1-3-5-9-13-19-15(17)11-7-8-12-16(18)20-14-10-6-4-2/h3-14H2,1-2H3" + }, + "molarweight": 286.214, + "model_record": { + "m": 9.94865, + "sigma": 3.46701, + "epsilon_k": 229.8869 + } + }, + { + "identifier": { + "cas": "583-59-5", + "name": "2-methylcyclohexanol ", + "iupac_name": "2-methylcyclohexan-1-ol", + "smiles": "CC1CCCCC1O", + "inchi": "InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3" + }, + "molarweight": 114.104, + "model_record": { + "m": 2.00747, + "sigma": 4.5, + "epsilon_k": 377.71247, + "kappa_ab": 0.00073, + "epsilon_k_ab": 2857.96046, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "66455-55-8", + "name": "2-butyl-3-hexyldecahydronaphthalene", + "iupac_name": "2-butyl-3-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene", + "smiles": "CCCCCCC1CC2CCCCC2CC1CCCC", + "inchi": "InChI=1S/C20H38/c1-3-5-7-8-12-18-16-20-14-10-9-13-19(20)15-17(18)11-6-4-2/h17-20H,3-16H2,1-2H3" + }, + "molarweight": 278.297, + "model_record": { + "m": 7.21996, + "sigma": 3.9679, + "epsilon_k": 271.15638 + } + }, + { + "identifier": { + "cas": "90-42-6", + "name": "(1,1'-bicyclohexyl)-2-one", + "iupac_name": "2-cyclohexylcyclohexan-1-one", + "smiles": "O=C1CCCCC1C1CCCCC1", + "inchi": "InChI=1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-11H,1-9H2" + }, + "molarweight": 180.151, + "model_record": { + "m": 4.87135, + "sigma": 3.7745, + "epsilon_k": 292.9591, + "mu": 2.92 + } + }, + { + "identifier": { + "cas": "104-61-0", + "name": "gamma-nonalactone", + "iupac_name": "5-pentyloxolan-2-one", + "smiles": "CCCCCC1CCC(=O)O1", + "inchi": "InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3" + }, + "molarweight": 156.115, + "model_record": { + "m": 4.52819, + "sigma": 3.71779, + "epsilon_k": 311.46748 + } + }, + { + "identifier": { + "cas": "624-24-8", + "name": "methyl valerate", + "iupac_name": "methyl pentanoate", + "smiles": "CCCCC(=O)OC", + "inchi": "InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3" + }, + "molarweight": 116.084, + "model_record": { + "m": 3.72591, + "sigma": 3.59685, + "epsilon_k": 252.9441 + } + }, + { + "identifier": { + "cas": "689-97-4", + "name": "1-buten-3-yne", + "iupac_name": "but-1-en-3-yne", + "smiles": "C#CC=C", + "inchi": "InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2" + }, + "molarweight": 52.031, + "model_record": { + "m": 2.54996, + "sigma": 3.29694, + "epsilon_k": 222.7416 + } + }, + { + "identifier": { + "cas": "105-60-2", + "name": "epsilon-caprolactam", + "iupac_name": "azepan-2-one", + "smiles": "OC1=NCCCCC1", + "inchi": "InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)" + }, + "molarweight": 113.084, + "model_record": { + "m": 4.07536, + "sigma": 3.3715, + "epsilon_k": 336.76939, + "kappa_ab": 0.01229, + "epsilon_k_ab": 1425.78023, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "106-18-3", + "name": "dodecanoic acid butyl ester", + "iupac_name": "butyl dodecanoate", + "smiles": "CCCCCCCCCCCC(=O)OCCCC", + "inchi": "InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3" + }, + "molarweight": 256.24, + "model_record": { + "m": 9.02208, + "sigma": 3.56685, + "epsilon_k": 232.33329 + } + }, + { + "identifier": { + "cas": "3074-71-3", + "name": "2,3-dimethylheptane", + "iupac_name": "2,3-dimethylheptane", + "smiles": "CCCCC(C)C(C)C", + "inchi": "InChI=1S/C9H20/c1-5-6-7-9(4)8(2)3/h8-9H,5-7H2,1-4H3" + }, + "molarweight": 128.157, + "model_record": { + "m": 3.81174, + "sigma": 3.94908, + "epsilon_k": 250.6705 + } + }, + { + "identifier": { + "cas": "406-78-0", + "name": "1,1,1,4,4,5,5-heptafluoro-3-oxa-pentane", + "iupac_name": "1,1,2,2-tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane", + "smiles": "FC(F)C(F)(F)OCC(F)(F)F", + "inchi": "InChI=1S/C4H3F7O/c5-2(6)4(10,11)12-1-3(7,8)9/h2H,1H2" + }, + "molarweight": 200.007, + "model_record": { + "m": 4.75824, + "sigma": 3.23666, + "epsilon_k": 181.01353 + } + }, + { + "identifier": { + "cas": "1000-63-1", + "name": "butyl tert-butyl ether", + "iupac_name": "1-[(2-methylpropan-2-yl)oxy]butane", + "smiles": "CCCCOC(C)(C)C", + "inchi": "InChI=1S/C8H18O/c1-5-6-7-9-8(2,3)4/h5-7H2,1-4H3" + }, + "molarweight": 130.136, + "model_record": { + "m": 4.08226, + "sigma": 3.79345, + "epsilon_k": 232.39197 + } + }, + { + "identifier": { + "cas": "541-31-1", + "name": "3-methyl-1-butanethiol", + "iupac_name": "3-methylbutane-1-thiol", + "smiles": "CC(C)CCS", + "inchi": "InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" + }, + "molarweight": 104.066, + "model_record": { + "m": 2.60553, + "sigma": 4.03409, + "epsilon_k": 292.28297, + "kappa_ab": 0.03988, + "epsilon_k_ab": 868.45706, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "76-19-7", + "name": "perfluoropropane [r218]", + "iupac_name": "1,1,1,2,2,3,3,3-octafluoropropane", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11" + }, + "molarweight": 187.987, + "model_record": { + "m": 3.32385, + "sigma": 3.43936, + "epsilon_k": 153.90597 + } + }, + { + "identifier": { + "cas": "79-10-7", + "name": "acrylic acid", + "iupac_name": "prop-2-enoic acid", + "smiles": "C=CC(=O)O", + "inchi": "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" + }, + "molarweight": 72.021, + "model_record": { + "m": 1.33998, + "sigma": 4.1931, + "epsilon_k": 329.42843, + "kappa_ab": 0.01854, + "epsilon_k_ab": 2881.10662, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "91-22-5", + "name": "quinoline", + "iupac_name": "quinoline", + "smiles": "c1ccc2ncccc2c1", + "inchi": "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H" + }, + "molarweight": 129.058, + "model_record": { + "m": 3.21692, + "sigma": 3.75564, + "epsilon_k": 354.75915, + "mu": 2.29 + } + }, + { + "identifier": { + "cas": "75-62-7", + "name": "bromotrichloromethane [r10b1]", + "iupac_name": "bromo(trichloro)methane", + "smiles": "ClC(Cl)(Cl)Br", + "inchi": "InChI=1S/CBrCl3/c2-1(3,4)5" + }, + "molarweight": 195.825, + "model_record": { + "m": 2.19573, + "sigma": 3.90927, + "epsilon_k": 328.03159 + } + }, + { + "identifier": { + "cas": "289-95-2", + "name": "pyrimidine", + "iupac_name": "pyrimidine", + "smiles": "c1cncnc1", + "inchi": "InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H" + }, + "molarweight": 80.037, + "model_record": { + "m": 3.43346, + "sigma": 3.09619, + "epsilon_k": 268.54116, + "mu": 2.34 + } + }, + { + "identifier": { + "cas": "90-14-2", + "name": "1-iodonaphthalene", + "iupac_name": "1-iodonaphthalene", + "smiles": "Ic1cccc2ccccc12", + "inchi": "InChI=1S/C10H7I/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" + }, + "molarweight": 253.959, + "model_record": { + "m": 5.12148, + "sigma": 3.44441, + "epsilon_k": 309.37334 + } + }, + { + "identifier": { + "cas": "95-46-5", + "name": "2-bromotoluene", + "iupac_name": "1-bromo-2-methylbenzene", + "smiles": "Cc1ccccc1Br", + "inchi": "InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3" + }, + "molarweight": 169.973, + "model_record": { + "m": 3.25433, + "sigma": 3.71536, + "epsilon_k": 312.95337 + } + }, + { + "identifier": { + "cas": "108-95-2", + "name": "phenol", + "iupac_name": "phenol", + "smiles": "Oc1ccccc1", + "inchi": "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" + }, + "molarweight": 94.042, + "model_record": { + "m": 3.55333, + "sigma": 3.27469, + "epsilon_k": 303.75586, + "kappa_ab": 0.00076, + "epsilon_k_ab": 2497.4878, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "629-73-2", + "name": "1-hexadecene", + "iupac_name": "hexadec-1-ene", + "smiles": "C=CCCCCCCCCCCCCCC", + "inchi": "InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3" + }, + "molarweight": 224.25, + "model_record": { + "m": 6.46842, + "sigma": 3.953, + "epsilon_k": 257.16335 + } + }, + { + "identifier": { + "cas": "293-96-9", + "name": "cyclodecane", + "iupac_name": "cyclodecane", + "smiles": "C1CCCCCCCCC1", + "inchi": "InChI=1S/C10H20/c1-2-4-6-8-10-9-7-5-3-1/h1-10H2" + }, + "molarweight": 140.157, + "model_record": { + "m": 3.26094, + "sigma": 4.12988, + "epsilon_k": 318.26232 + } + }, + { + "identifier": { + "cas": "286-20-4", + "name": "1,2-epoxycyclohexane", + "iupac_name": "7-oxabicyclo[4.1.0]heptane", + "smiles": "C1CCC2OC2C1", + "inchi": "InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2" + }, + "molarweight": 98.073, + "model_record": { + "m": 2.90368, + "sigma": 3.62022, + "epsilon_k": 299.07871 + } + }, + { + "identifier": { + "cas": "594-60-5", + "name": "2,3-dimethyl-2-butanol", + "iupac_name": "2,3-dimethylbutan-2-ol", + "smiles": "CC(C)C(C)(C)O", + "inchi": "InChI=1S/C6H14O/c1-5(2)6(3,4)7/h5,7H,1-4H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 2.81532, + "sigma": 3.94841, + "epsilon_k": 275.35173, + "kappa_ab": 0.00074, + "epsilon_k_ab": 2662.17543, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7790-94-5", + "name": "chlorosulfuric acid", + "iupac_name": "sulfurochloridic acid", + "smiles": "O=S(=O)(O)Cl", + "inchi": "InChI=1S/ClHO3S/c1-5(2,3)4/h(H,2,3,4)" + }, + "molarweight": 115.933, + "model_record": { + "m": 1.42272, + "sigma": 3.92108, + "epsilon_k": 194.6078, + "kappa_ab": 0.00218, + "epsilon_k_ab": 4452.94999, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "690-92-6", + "name": "cis-2,2-dimethyl-3-hexene", + "iupac_name": "(z)-2,2-dimethylhex-3-ene", + "smiles": "CC/C=C\\C(C)(C)C", + "inchi": "InChI=1S/C8H16/c1-5-6-7-8(2,3)4/h6-7H,5H2,1-4H3/b7-6-" + }, + "molarweight": 112.125, + "model_record": { + "m": 3.2486, + "sigma": 3.98744, + "epsilon_k": 250.91617 + } + }, + { + "identifier": { + "cas": "22410-44-2", + "name": "methyl perfluoroethyl ether", + "iupac_name": "1,1,1,2,2-pentafluoro-2-methoxyethane", + "smiles": "COC(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C3H3F5O/c1-9-3(7,8)2(4,5)6/h1H3" + }, + "molarweight": 150.01, + "model_record": { + "m": 3.4592, + "sigma": 3.37846, + "epsilon_k": 181.02752 + } + }, + { + "identifier": { + "cas": "513-38-2", + "name": "isobutyl iodide", + "iupac_name": "1-iodo-2-methylpropane", + "smiles": "CC(C)CI", + "inchi": "InChI=1S/C4H9I/c1-4(2)3-5/h4H,3H2,1-2H3" + }, + "molarweight": 183.975, + "model_record": { + "m": 2.64978, + "sigma": 3.88999, + "epsilon_k": 301.80785 + } + }, + { + "identifier": { + "cas": "625-58-1", + "name": "ethylnitrate", + "iupac_name": "ethyl nitrate", + "smiles": "CCO[N+](=O)[O-]", + "inchi": "InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3" + }, + "molarweight": 91.027, + "model_record": { + "m": 2.94548, + "sigma": 3.32975, + "epsilon_k": 267.70696 + } + }, + { + "identifier": { + "cas": "536-74-3", + "name": "phenylacetylene", + "iupac_name": "ethynylbenzene", + "smiles": "C#Cc1ccccc1", + "inchi": "InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H" + }, + "molarweight": 102.047, + "model_record": { + "m": 3.1651, + "sigma": 3.62216, + "epsilon_k": 291.36052 + } + }, + { + "identifier": { + "cas": "7664-41-7", + "name": "ammonia", + "iupac_name": "azane", + "smiles": "N", + "inchi": "InChI=1S/H3N/h1H3" + }, + "molarweight": 17.027, + "model_record": { + "m": 2.44608, + "sigma": 2.3709, + "epsilon_k": 213.57063, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "94-28-0", + "name": "triethylene glycol di-(2-ethylhexanoate)", + "iupac_name": "2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate", + "smiles": "CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC", + "inchi": "InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3" + }, + "molarweight": 402.298, + "model_record": { + "m": 14.59692, + "sigma": 3.40083, + "epsilon_k": 215.22598 + } + }, + { + "identifier": { + "cas": "374-07-2", + "name": "1,1-dichloro tetrafluoro ethane [r114a]", + "iupac_name": "1,1-dichloro-1,2,2,2-tetrafluoroethane", + "smiles": "FC(F)(F)C(F)(Cl)Cl", + "inchi": "InChI=1S/C2Cl2F4/c3-1(4,5)2(6,7)8" + }, + "molarweight": 169.931, + "model_record": { + "m": 2.68124, + "sigma": 3.68922, + "epsilon_k": 206.24136 + } + }, + { + "identifier": { + "cas": "690-08-4", + "name": "trans-4,4-dimethyl-2-pentene", + "iupac_name": "(e)-4,4-dimethylpent-2-ene", + "smiles": "C/C=C/C(C)(C)C", + "inchi": "InChI=1S/C7H14/c1-5-6-7(2,3)4/h5-6H,1-4H3/b6-5+" + }, + "molarweight": 98.11, + "model_record": { + "m": 3.3141, + "sigma": 3.79482, + "epsilon_k": 230.38515 + } + }, + { + "identifier": { + "cas": "78-01-3", + "name": "1,1-diethylcyclohexane", + "iupac_name": "1,1-diethylcyclohexane", + "smiles": "CCC1(CC)CCCCC1", + "inchi": "InChI=1S/C10H20/c1-3-10(4-2)8-6-5-7-9-10/h3-9H2,1-2H3" + }, + "molarweight": 140.157, + "model_record": { + "m": 4.6805, + "sigma": 3.67948, + "epsilon_k": 248.58161 + } + }, + { + "identifier": { + "cas": "578-54-1", + "name": "2-ethylaniline", + "iupac_name": "2-ethylaniline", + "smiles": "CCc1ccccc1N", + "inchi": "InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3" + }, + "molarweight": 121.089, + "model_record": { + "m": 4.15058, + "sigma": 3.47357, + "epsilon_k": 260.34656, + "kappa_ab": 0.9, + "epsilon_k_ab": 1128.19806, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "86-28-2", + "name": "9-ethylcarbazole", + "iupac_name": "9-ethylcarbazole", + "smiles": "CCn1c2ccccc2c2ccccc21", + "inchi": "InChI=1S/C14H13N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h3-10H,2H2,1H3" + }, + "molarweight": 195.105, + "model_record": { + "m": 4.77542, + "sigma": 3.78804, + "epsilon_k": 341.28767 + } + }, + { + "identifier": { + "cas": "102013-94-5", + "name": "2,4,6-trimethylhexadecane", + "iupac_name": "2,4,6-trimethylhexadecane", + "smiles": "CCCCCCCCCCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C19H40/c1-6-7-8-9-10-11-12-13-14-18(4)16-19(5)15-17(2)3/h17-19H,6-16H2,1-5H3" + }, + "molarweight": 268.313, + "model_record": { + "m": 8.94454, + "sigma": 3.73341, + "epsilon_k": 227.39873 + } + }, + { + "identifier": { + "cas": "74-83-9", + "name": "methyl bromide [r40b1]", + "iupac_name": "bromomethane", + "smiles": "CBr", + "inchi": "InChI=1S/CH3Br/c1-2/h1H3" + }, + "molarweight": 93.942, + "model_record": { + "m": 1.9233, + "sigma": 3.31296, + "epsilon_k": 254.43855, + "mu": 1.81 + } + }, + { + "identifier": { + "cas": "77-78-1", + "name": "dimethyl sulfate", + "iupac_name": "dimethyl sulfate", + "smiles": "COS(=O)(=O)OC", + "inchi": "InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3" + }, + "molarweight": 125.999, + "model_record": { + "m": 3.54415, + "sigma": 3.35867, + "epsilon_k": 286.50493, + "mu": 4.08 + } + }, + { + "identifier": { + "cas": "547-63-7", + "name": "2-methylpropanoic acid methyl ester", + "iupac_name": "methyl 2-methylpropanoate", + "smiles": "COC(=O)C(C)C", + "inchi": "InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3" + }, + "molarweight": 102.068, + "model_record": { + "m": 3.57432, + "sigma": 3.46409, + "epsilon_k": 235.90718, + "mu": 1.8 + } + }, + { + "identifier": { + "cas": "96-49-1", + "name": "ethylene carbonate", + "iupac_name": "1,3-dioxolan-2-one", + "smiles": "O=C1OCCO1", + "inchi": "InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2" + }, + "molarweight": 88.016, + "model_record": { + "m": 3.28139, + "sigma": 3.09982, + "epsilon_k": 324.99793, + "mu": 4.5 + } + }, + { + "identifier": { + "cas": "131-11-3", + "name": "phthalic acid dimethyl ester", + "iupac_name": "dimethyl benzene-1,2-dicarboxylate", + "smiles": "COC(=O)c1ccccc1C(=O)OC", + "inchi": "InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3" + }, + "molarweight": 194.058, + "model_record": { + "m": 4.349, + "sigma": 3.7961, + "epsilon_k": 328.39291, + "mu": 2.78 + } + }, + { + "identifier": { + "cas": "612-00-0", + "name": "1,1-diphenylethane", + "iupac_name": "1-phenylethylbenzene", + "smiles": "CC(c1ccccc1)c1ccccc1", + "inchi": "InChI=1S/C14H14/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3" + }, + "molarweight": 182.11, + "model_record": { + "m": 5.86418, + "sigma": 3.52086, + "epsilon_k": 270.01686 + } + }, + { + "identifier": { + "cas": "102-69-2", + "name": "tripropylamine", + "iupac_name": "n,n-dipropylpropan-1-amine", + "smiles": "CCCN(CCC)CCC", + "inchi": "InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3" + }, + "molarweight": 143.167, + "model_record": { + "m": 3.99243, + "sigma": 3.98881, + "epsilon_k": 252.93432 + } + }, + { + "identifier": { + "cas": "7642-09-3", + "name": "cis-3-hexene", + "iupac_name": "(z)-hex-3-ene", + "smiles": "CC/C=C\\CC", + "inchi": "InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5-" + }, + "molarweight": 84.094, + "model_record": { + "m": 2.73418, + "sigma": 3.87195, + "epsilon_k": 251.93898 + } + }, + { + "identifier": { + "cas": "933-05-1", + "name": "cyclopentyl acetate", + "iupac_name": "cyclopentyl acetate", + "smiles": "CC(=O)OC1CCCC1", + "inchi": "InChI=1S/C7H12O2/c1-6(8)9-7-4-2-3-5-7/h7H,2-5H2,1H3" + }, + "molarweight": 128.084, + "model_record": { + "m": 4.11073, + "sigma": 3.50532, + "epsilon_k": 255.94038 + } + }, + { + "identifier": { + "cas": "2207-04-7", + "name": "trans-1,4-dimethylcyclohexane", + "iupac_name": "1,4-dimethylcyclohexane", + "smiles": "C[C@H]1CC[C@H](C)CC1", + "inchi": "InChI=1/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8-" + }, + "molarweight": 112.125, + "model_record": { + "m": 2.78307, + "sigma": 4.13972, + "epsilon_k": 285.82244 + } + }, + { + "identifier": { + "cas": "754-12-1", + "name": "2,3,3,3-tetrafluoroprop-1-ene", + "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", + "smiles": "C=C(F)C(F)(F)F", + "inchi": "InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2" + }, + "molarweight": 114.009, + "model_record": { + "m": 2.88557, + "sigma": 3.35657, + "epsilon_k": 175.92411 + } + }, + { + "identifier": { + "cas": "693-58-3", + "name": "1-nonylbromide", + "iupac_name": "1-bromononane", + "smiles": "CCCCCCCCCBr", + "inchi": "InChI=1S/C9H19Br/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3" + }, + "molarweight": 206.067, + "model_record": { + "m": 5.10036, + "sigma": 3.70925, + "epsilon_k": 260.15625 + } + }, + { + "identifier": { + "cas": "422-05-9", + "name": "2,2,3,3,3-pentafluoropropanol", + "iupac_name": "2,2,3,3,3-pentafluoropropan-1-ol", + "smiles": "OCC(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2" + }, + "molarweight": 150.01, + "model_record": { + "m": 1.55253, + "sigma": 4.5, + "epsilon_k": 318.71048, + "kappa_ab": 0.00052, + "epsilon_k_ab": 2938.58172, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "1731-84-6", + "name": "nonanoic acid methyl ester", + "iupac_name": "methyl nonanoate", + "smiles": "CCCCCCCCC(=O)OC", + "inchi": "InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3" + }, + "molarweight": 172.146, + "model_record": { + "m": 5.4393, + "sigma": 3.66905, + "epsilon_k": 248.62357 + } + }, + { + "identifier": { + "cas": "1081-77-2", + "name": "nonylbenzene", + "iupac_name": "nonylbenzene", + "smiles": "CCCCCCCCCc1ccccc1", + "inchi": "InChI=1S/C15H24/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h8,10-11,13-14H,2-7,9,12H2,1H3" + }, + "molarweight": 204.188, + "model_record": { + "m": 5.65331, + "sigma": 3.9043, + "epsilon_k": 274.67771 + } + }, + { + "identifier": { + "cas": "5131-66-8", + "name": "1,2-propylene glycol 1-monobutylether", + "iupac_name": "1-butoxypropan-2-ol", + "smiles": "CCCCOCC(C)O", + "inchi": "InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3" + }, + "molarweight": 132.115, + "model_record": { + "m": 2.3998, + "sigma": 4.5, + "epsilon_k": 322.86201, + "kappa_ab": 0.00044, + "epsilon_k_ab": 2775.91852, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "143-15-7", + "name": "1-bromododecane", + "iupac_name": "1-bromododecane", + "smiles": "CCCCCCCCCCCCBr", + "inchi": "InChI=1S/C12H25Br/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3" + }, + "molarweight": 248.114, + "model_record": { + "m": 7.92864, + "sigma": 3.45267, + "epsilon_k": 232.7916, + "mu": 1.86 + } + }, + { + "identifier": { + "cas": "694-59-7", + "name": "pyridine-n-oxide", + "iupac_name": "1-oxidopyridin-1-ium", + "smiles": "[O-][n+]1ccccc1", + "inchi": "InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H" + }, + "molarweight": 95.037, + "model_record": { + "m": 4.08022, + "sigma": 3.04575, + "epsilon_k": 347.44756 + } + }, + { + "identifier": { + "cas": "14686-14-7", + "name": "trans-3-heptene", + "iupac_name": "(e)-hept-3-ene", + "smiles": "CC/C=C/CCC", + "inchi": "InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+" + }, + "molarweight": 98.11, + "model_record": { + "m": 3.37267, + "sigma": 3.78115, + "epsilon_k": 241.8643 + } + }, + { + "identifier": { + "cas": "615-81-6", + "name": "diisopropyl oxalate", + "iupac_name": "dipropan-2-yl oxalate", + "smiles": "CC(C)OC(=O)C(=O)OC(C)C", + "inchi": "InChI=1S/C8H14O4/c1-5(2)11-7(9)8(10)12-6(3)4/h5-6H,1-4H3" + }, + "molarweight": 174.089, + "model_record": { + "m": 5.99399, + "sigma": 3.39553, + "epsilon_k": 228.57798 + } + }, + { + "identifier": { + "cas": "563-45-1", + "name": "3-methyl-1-butene", + "iupac_name": "3-methylbut-1-ene", + "smiles": "C=CC(C)C", + "inchi": "InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3" + }, + "molarweight": 70.078, + "model_record": { + "m": 2.47206, + "sigma": 3.7988, + "epsilon_k": 230.41994 + } + }, + { + "identifier": { + "cas": "691-37-2", + "name": "4-methyl-1-pentene", + "iupac_name": "4-methylpent-1-ene", + "smiles": "C=CCC(C)C", + "inchi": "InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3" + }, + "molarweight": 84.094, + "model_record": { + "m": 2.81875, + "sigma": 3.84828, + "epsilon_k": 236.7748 + } + }, + { + "identifier": { + "cas": "84-66-2", + "name": "phthalic acid diethyl ester", + "iupac_name": "diethyl benzene-1,2-dicarboxylate", + "smiles": "CCOC(=O)c1ccccc1C(=O)OCC", + "inchi": "InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" + }, + "molarweight": 222.089, + "model_record": { + "m": 6.13936, + "sigma": 3.58305, + "epsilon_k": 277.05822, + "mu": 2.78 + } + }, + { + "identifier": { + "cas": "1732-10-1", + "name": "dimethyl ester nonanedioic acid", + "iupac_name": "dimethyl nonanedioate", + "smiles": "COC(=O)CCCCCCCC(=O)OC", + "inchi": "InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3" + }, + "molarweight": 216.136, + "model_record": { + "m": 7.18912, + "sigma": 3.45916, + "epsilon_k": 248.23006 + } + }, + { + "identifier": { + "cas": "21297-65-4", + "name": "2,2,4,4,5,5-hexafluoro-1,3-dioxolane", + "iupac_name": "2,2,4,4,5,5-hexafluoro-1,3-dioxolane", + "smiles": "FC1(F)OC(F)(F)C(F)(F)O1", + "inchi": "InChI=1S/C3F6O2/c4-1(5)2(6,7)11-3(8,9)10-1" + }, + "molarweight": 181.98, + "model_record": { + "m": 3.10928, + "sigma": 3.48854, + "epsilon_k": 170.86521 + } + }, + { + "identifier": { + "cas": "551-62-2", + "name": "1,2,3,4-tetrafluorobenzene", + "iupac_name": "1,2,3,4-tetrafluorobenzene", + "smiles": "Fc1ccc(F)c(F)c1F", + "inchi": "InChI=1S/C6H2F4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H" + }, + "molarweight": 150.009, + "model_record": { + "m": 3.29631, + "sigma": 3.48002, + "epsilon_k": 250.61995 + } + }, + { + "identifier": { + "cas": "584-94-1", + "name": "2,3-dimethylhexane", + "iupac_name": "2,3-dimethylhexane", + "smiles": "CCCC(C)C(C)C", + "inchi": "InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.43277, + "sigma": 3.94351, + "epsilon_k": 250.15718 + } + }, + { + "identifier": { + "cas": "765-30-0", + "name": "cyclopropylamine", + "iupac_name": "cyclopropanamine", + "smiles": "NC1CC1", + "inchi": "InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2" + }, + "molarweight": 57.058, + "model_record": { + "m": 3.24835, + "sigma": 2.8357, + "epsilon_k": 117.74637, + "kappa_ab": 0.9, + "epsilon_k_ab": 2038.01323, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "7452-79-1", + "name": "2-methylbutanoic acid ethyl ester", + "iupac_name": "ethyl 2-methylbutanoate", + "smiles": "CCOC(=O)C(C)CC", + "inchi": "InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3" + }, + "molarweight": 130.099, + "model_record": { + "m": 4.14141, + "sigma": 3.6209, + "epsilon_k": 239.35493 + } + }, + { + "identifier": { + "cas": "3452-09-3", + "name": "1-nonyne", + "iupac_name": "non-1-yne", + "smiles": "C#CCCCCCCC", + "inchi": "InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3" + }, + "molarweight": 124.125, + "model_record": { + "m": 4.1734, + "sigma": 3.74311, + "epsilon_k": 247.64174 + } + }, + { + "identifier": { + "cas": "929-77-1", + "name": "docosanoic acid methyl ester", + "iupac_name": "methyl docosanoate", + "smiles": "CCCCCCCCCCCCCCCCCCCCCC(=O)OC", + "inchi": "InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3" + }, + "molarweight": 354.35, + "model_record": { + "m": 11.73965, + "sigma": 3.65715, + "epsilon_k": 240.15055 + } + }, + { + "identifier": { + "cas": "74-90-8", + "name": "hydrogen cyanide", + "iupac_name": "formonitrile", + "smiles": "C#N", + "inchi": "InChI=1S/CHN/c1-2/h1H" + }, + "molarweight": 27.011, + "model_record": { + "m": 2.72334, + "sigma": 2.64506, + "epsilon_k": 170.34538, + "mu": 2.98 + } + }, + { + "identifier": { + "cas": "107-13-1", + "name": "acrylonitrile", + "iupac_name": "prop-2-enenitrile", + "smiles": "C=CC#N", + "inchi": "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" + }, + "molarweight": 53.027, + "model_record": { + "m": 2.39589, + "sigma": 3.34511, + "epsilon_k": 225.19945, + "mu": 3.87 + } + }, + { + "identifier": { + "cas": "143-24-8", + "name": "tetraethylene glycol dimethyl ether", + "iupac_name": "1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane", + "smiles": "COCCOCCOCCOCCOC", + "inchi": "InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" + }, + "molarweight": 222.147, + "model_record": { + "m": 7.18702, + "sigma": 3.53037, + "epsilon_k": 243.85232, + "mu": 2.47 + } + }, + { + "identifier": { + "cas": "115209-60-4", + "name": "2,4-dimethylnonadecane", + "smiles": "CCCCCCCCCCCCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C21H44/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(4)19-20(2)3/h20-21H,5-19H2,1-4H3" + }, + "molarweight": 296.344, + "model_record": { + "m": 12.19959, + "sigma": 3.46156, + "epsilon_k": 212.06877 + } + }, + { + "identifier": { + "cas": "17312-80-0", + "name": "2,4-dimethylundecane", + "iupac_name": "2,4-dimethylundecane", + "smiles": "CCCCCCCC(C)CC(C)C", + "inchi": "InChI=1S/C13H28/c1-5-6-7-8-9-10-13(4)11-12(2)3/h12-13H,5-11H2,1-4H3" + }, + "molarweight": 184.219, + "model_record": { + "m": 5.67293, + "sigma": 3.87685, + "epsilon_k": 241.47393 + } + }, + { + "identifier": { + "cas": "54-11-5", + "name": "l-nicotine", + "iupac_name": "3-[(2s)-1-methylpyrrolidin-2-yl]pyridine", + "smiles": "CN1CCC[C@H]1c1cccnc1", + "inchi": "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1" + }, + "molarweight": 162.116, + "model_record": { + "m": 4.23399, + "sigma": 3.77392, + "epsilon_k": 304.96567 + } + }, + { + "identifier": { + "cas": "10102-44-0", + "name": "nitrogen dioxide", + "smiles": "[O]N=O", + "inchi": "InChI=1S/NO2/c2-1-3" + }, + "molarweight": 45.993, + "model_record": { + "m": 5.4723, + "sigma": 1.9, + "epsilon_k": 168.28084 + } + }, + { + "identifier": { + "cas": "994-65-0", + "name": "tetrapropylgermane", + "iupac_name": "tetrapropylgermane", + "smiles": "CCC[Ge](CCC)(CCC)CCC", + "inchi": "InChI=1S/C12H28Ge/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3" + }, + "molarweight": 246.14, + "model_record": { + "m": 5.89559, + "sigma": 3.90291, + "epsilon_k": 241.05822 + } + }, + { + "identifier": { + "cas": "90-15-3", + "name": "1-naphthol", + "iupac_name": "naphthalen-1-ol", + "smiles": "Oc1cccc2ccccc12", + "inchi": "InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H" + }, + "molarweight": 144.058, + "model_record": { + "m": 4.44105, + "sigma": 3.41857, + "epsilon_k": 330.16927, + "kappa_ab": 0.0001, + "epsilon_k_ab": 200.0, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "539-30-0", + "name": "benzyl ethyl ether", + "iupac_name": "ethoxymethylbenzene", + "smiles": "CCOCc1ccccc1", + "inchi": "InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3" + }, + "molarweight": 136.089, + "model_record": { + "m": 4.16297, + "sigma": 3.61903, + "epsilon_k": 273.55042 + } + }, + { + "identifier": { + "cas": "54964-83-9", + "name": "1,4-dimethyl-5-octyldecahydronaphthalene", + "iupac_name": "1,4-dimethyl-5-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene", + "smiles": "CCCCCCCCC1CCCC2C(C)CCC(C)C12", + "inchi": "InChI=1S/C20H38/c1-4-5-6-7-8-9-11-18-12-10-13-19-16(2)14-15-17(3)20(18)19/h16-20H,4-15H2,1-3H3" + }, + "molarweight": 278.297, + "model_record": { + "m": 6.37881, + "sigma": 4.14794, + "epsilon_k": 287.65957 + } + }, + { + "identifier": { + "cas": "355-25-9", + "name": "perfluorobutane", + "iupac_name": "1,1,1,2,2,3,3,4,4,4-decafluorobutane", + "smiles": "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14" + }, + "molarweight": 237.984, + "model_record": { + "m": 3.75759, + "sigma": 3.56412, + "epsilon_k": 163.97853 + } + }, + { + "identifier": { + "cas": "62016-37-9", + "name": "2,4,6-trimethyloctane", + "iupac_name": "2,4,6-trimethyloctane", + "smiles": "CCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C11H24/c1-6-10(4)8-11(5)7-9(2)3/h9-11H,6-8H2,1-5H3" + }, + "molarweight": 156.188, + "model_record": { + "m": 4.7027, + "sigma": 3.90943, + "epsilon_k": 238.88753 + } + }, + { + "identifier": { + "cas": "353-36-6", + "name": "fluoroethane [r161]", + "iupac_name": "fluoroethane", + "smiles": "CCF", + "inchi": "InChI=1S/C2H5F/c1-2-3/h2H2,1H3" + }, + "molarweight": 48.038, + "model_record": { + "m": 2.19738, + "sigma": 3.23073, + "epsilon_k": 191.00084, + "mu": 1.94 + } + }, + { + "identifier": { + "cas": "631-36-7", + "name": "tetraethylsilane", + "iupac_name": "tetraethylsilane", + "smiles": "CC[Si](CC)(CC)CC", + "inchi": "InChI=1S/C8H20Si/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3" + }, + "molarweight": 144.133, + "model_record": { + "m": 3.76129, + "sigma": 4.07332, + "epsilon_k": 259.00747 + } + }, + { + "identifier": { + "cas": "1003-38-9", + "name": "2,5-dimethyltetrahydrofuran", + "iupac_name": "2,5-dimethyloxolane", + "smiles": "CC1CCC(C)O1", + "inchi": "InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3" + }, + "molarweight": 100.089, + "model_record": { + "m": 2.94283, + "sigma": 3.77423, + "epsilon_k": 261.28875 + } + }, + { + "identifier": { + "cas": "79-04-9", + "name": "chloroacetyl chloride", + "iupac_name": "2-chloroacetyl chloride", + "smiles": "O=C(Cl)CCl", + "inchi": "InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2" + }, + "molarweight": 111.948, + "model_record": { + "m": 3.54927, + "sigma": 3.08318, + "epsilon_k": 250.59059, + "mu": 2.23 + } + }, + { + "identifier": { + "cas": "108-55-4", + "name": "tetrahydropyran-2,6-dione", + "iupac_name": "oxane-2,6-dione", + "smiles": "O=C1CCCC(=O)O1", + "inchi": "InChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2" + }, + "molarweight": 114.032, + "model_record": { + "m": 4.11487, + "sigma": 3.17035, + "epsilon_k": 353.91708 + } + }, + { + "identifier": { + "cas": "638-04-0", + "name": "cis-1,3-dimethyl cyclohexane", + "iupac_name": "(1r,3s)-1,3-dimethylcyclohexane", + "smiles": "C[C@@H]1CCC[C@H](C)C1", + "inchi": "InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8+" + }, + "molarweight": 112.125, + "model_record": { + "m": 2.91375, + "sigma": 4.06102, + "epsilon_k": 282.12994 + } + }, + { + "identifier": { + "cas": "7783-77-9", + "name": "molybdenum hexafluoride", + "iupac_name": "hexafluoromolybdenum", + "smiles": "[F-].[F-].[F-].[F-].[F-].[F-].[Mo+6]", + "inchi": "InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+6/p-6" + }, + "molarweight": 211.896, + "model_record": { + "m": 2.71801, + "sigma": 3.3792, + "epsilon_k": 235.68763 + } + }, + { + "identifier": { + "cas": "493-02-7", + "name": "trans-decahydronaphthalene", + "iupac_name": "1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene", + "smiles": "C1CC[C@H]2CCCC[C@@H]2C1", + "inchi": "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-" + }, + "molarweight": 138.141, + "model_record": { + "m": 3.04287, + "sigma": 4.18444, + "epsilon_k": 319.77343 + } + }, + { + "identifier": { + "cas": "99916-30-0", + "name": "n,n-dimethyl-2-pentyl-1-nonanamine", + "iupac_name": "n,n-dimethyl-2-pentylnonan-1-amine", + "smiles": "CCCCCCCC(CCCCC)CN(C)C", + "inchi": "InChI=1S/C16H35N/c1-5-7-9-10-12-14-16(15-17(3)4)13-11-8-6-2/h16H,5-15H2,1-4H3" + }, + "molarweight": 241.277, + "model_record": { + "m": 6.85322, + "sigma": 3.93834, + "epsilon_k": 246.47036 + } + }, + { + "identifier": { + "cas": "771-56-2", + "name": "2,3,4,5,6-pentafluorotoluene", + "iupac_name": "1,2,3,4,5-pentafluoro-6-methylbenzene", + "smiles": "Cc1c(F)c(F)c(F)c(F)c1F", + "inchi": "InChI=1S/C7H3F5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3" + }, + "molarweight": 182.015, + "model_record": { + "m": 3.84448, + "sigma": 3.51167, + "epsilon_k": 242.33665 + } + }, + { + "identifier": { + "cas": "2998-08-5", + "name": "sec-butylacrylate", + "iupac_name": "butan-2-yl prop-2-enoate", + "smiles": "C=CC(=O)OC(C)CC", + "inchi": "InChI=1S/C7H12O2/c1-4-6(3)9-7(8)5-2/h5-6H,2,4H2,1,3H3" + }, + "molarweight": 128.084, + "model_record": { + "m": 2.67638, + "sigma": 4.17861, + "epsilon_k": 310.42335 + } + }, + { + "identifier": { + "cas": "513-44-0", + "name": "iso-butylmercaptan", + "iupac_name": "2-methylpropane-1-thiol", + "smiles": "CC(C)CS", + "inchi": "InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3" + }, + "molarweight": 90.05, + "model_record": { + "m": 2.62846, + "sigma": 3.7927, + "epsilon_k": 277.90311, + "kappa_ab": 0.00164, + "epsilon_k_ab": 1061.79222, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "25163-52-4", + "name": "5-methyldocosane", + "smiles": "CCCCCCCCCCCCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C23H48/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23(3)21-7-5-2/h23H,4-22H2,1-3H3" + }, + "molarweight": 324.376, + "model_record": { + "m": 9.01707, + "sigma": 3.99215, + "epsilon_k": 254.83602 + } + }, + { + "identifier": { + "cas": "55-18-5", + "name": "n-ethyl-n-nitroso ethanamine", + "iupac_name": "n,n-diethylnitrous amide", + "smiles": "CCN(CC)N=O", + "inchi": "InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3" + }, + "molarweight": 102.079, + "model_record": { + "m": 3.64979, + "sigma": 3.45216, + "epsilon_k": 293.04664 + } + }, + { + "identifier": { + "cas": "6418-43-5", + "name": "3-methylhexadecane", + "iupac_name": "3-methylhexadecane", + "smiles": "CCCCCCCCCCCCCC(C)CC", + "inchi": "InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-15-16-17(3)5-2/h17H,4-16H2,1-3H3" + }, + "molarweight": 240.282, + "model_record": { + "m": 7.10913, + "sigma": 3.92049, + "epsilon_k": 250.63762 + } + }, + { + "identifier": { + "cas": "1647-16-1", + "name": "1,9-decadiene", + "iupac_name": "deca-1,9-diene", + "smiles": "C=CCCCCCCC=C", + "inchi": "InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-10H2" + }, + "molarweight": 138.141, + "model_record": { + "m": 4.91623, + "sigma": 3.67236, + "epsilon_k": 234.35031 + } + }, + { + "identifier": { + "cas": "630-20-6", + "name": "1,1,1,2-tetrachloroethane [r130a]", + "iupac_name": "1,1,1,2-tetrachloroethane", + "smiles": "ClCC(Cl)(Cl)Cl", + "inchi": "InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2" + }, + "molarweight": 165.891, + "model_record": { + "m": 2.87948, + "sigma": 3.70282, + "epsilon_k": 297.22657, + "mu": 1.29 + } + }, + { + "identifier": { + "cas": "2207-03-6", + "name": "trans-1,3-dimethyl cyclohexane", + "iupac_name": "(1r,3r)-1,3-dimethylcyclohexane", + "smiles": "C[C@H]1CCC[C@H](C)C1", + "inchi": "InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1" + }, + "molarweight": 112.125, + "model_record": { + "m": 2.53693, + "sigma": 4.25073, + "epsilon_k": 304.4257 + } + }, + { + "identifier": { + "cas": "10061-01-5", + "name": "cis-1,3-dichloro-1-propene", + "iupac_name": "(z)-1,3-dichloroprop-1-ene", + "smiles": "Cl/C=C\\CCl", + "inchi": "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-" + }, + "molarweight": 109.969, + "model_record": { + "m": 2.78101, + "sigma": 3.52289, + "epsilon_k": 284.90215, + "mu": 1.79 + } + }, + { + "identifier": { + "cas": "25117-36-6", + "name": "5-methyleicosane", + "iupac_name": "5-methylicosane", + "smiles": "CCCCCCCCCCCCCCCC(C)CCCC", + "inchi": "InChI=1S/C21H44/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-20-21(3)19-7-5-2/h21H,4-20H2,1-3H3" + }, + "molarweight": 296.344, + "model_record": { + "m": 8.39054, + "sigma": 3.97055, + "epsilon_k": 254.0777 + } + }, + { + "identifier": { + "cas": "592-27-8", + "name": "2-methylheptane", + "iupac_name": "2-methylheptane", + "smiles": "CCCCCC(C)C", + "inchi": "InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3" + }, + "molarweight": 114.141, + "model_record": { + "m": 3.67088, + "sigma": 3.88394, + "epsilon_k": 242.29289 + } + }, + { + "identifier": { + "cas": "124-73-2", + "name": "1,2-dibromotetrafluoroethane", + "iupac_name": "1,2-dibromo-1,1,2,2-tetrafluoroethane", + "smiles": "FC(F)(Br)C(F)(F)Br", + "inchi": "InChI=1S/C2Br2F4/c3-1(5,6)2(4,7)8" + }, + "molarweight": 257.83, + "model_record": { + "m": 2.72195, + "sigma": 3.79323, + "epsilon_k": 238.22957 + } + }, + { + "identifier": { + "cas": "110-89-4", + "name": "piperidine", + "iupac_name": "piperidine", + "smiles": "C1CCNCC1", + "inchi": "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2" + }, + "molarweight": 85.089, + "model_record": { + "m": 2.61685, + "sigma": 3.7246, + "epsilon_k": 291.63502, + "kappa_ab": 0.01234, + "epsilon_k_ab": 1043.08819, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "55282-13-8", + "name": "5,14-dibutyloctadecane", + "iupac_name": "5,14-dibutyloctadecane", + "smiles": "CCCCC(CCCC)CCCCCCCCC(CCCC)CCCC", + "inchi": "InChI=1S/C26H54/c1-5-9-19-25(20-10-6-2)23-17-15-13-14-16-18-24-26(21-11-7-3)22-12-8-4/h25-26H,5-24H2,1-4H3" + }, + "molarweight": 366.423, + "model_record": { + "m": 9.49068, + "sigma": 4.07411, + "epsilon_k": 255.43755 + } + }, + { + "identifier": { + "cas": "354-58-5", + "name": "1,1,1-trichloro-2,2,2-trifluoro ethane [r113a]", + "iupac_name": "1,1,1-trichloro-2,2,2-trifluoroethane", + "smiles": "FC(F)(F)C(Cl)(Cl)Cl", + "inchi": "InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8" + }, + "molarweight": 185.902, + "model_record": { + "m": 2.73686, + "sigma": 3.77704, + "epsilon_k": 236.46641 + } + }, + { + "identifier": { + "cas": "4292-75-5", + "name": "hexylcyclohexane", + "iupac_name": "hexylcyclohexane", + "smiles": "CCCCCCC1CCCCC1", + "inchi": "InChI=1S/C12H24/c1-2-3-4-6-9-12-10-7-5-8-11-12/h12H,2-11H2,1H3" + }, + "molarweight": 168.188, + "model_record": { + "m": 4.50983, + "sigma": 4.00147, + "epsilon_k": 276.55133 + } + }, + { + "identifier": { + "cas": "95-87-4", + "name": "2,5-dimethylphenol", + "iupac_name": "2,5-dimethylphenol", + "smiles": "Cc1ccc(C)c(O)c1", + "inchi": "InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3" + }, + "molarweight": 122.073, + "model_record": { + "m": 2.21715, + "sigma": 4.16263, + "epsilon_k": 218.51135, + "kappa_ab": 0.05809, + "epsilon_k_ab": 3815.9284, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "50807-74-4", + "name": "1,1,1,2,2,-pentafluoro-3-(1,1,2,2-tetrafluoroethoxy) propane", + "iupac_name": "1,1,1,2,2-pentafluoro-3-(1,1,2,2-tetrafluoroethoxy)propane", + "smiles": "FC(F)C(F)(F)OCC(F)(F)C(F)(F)F", + "inchi": "InChI=1S/C5H3F9O/c6-2(7)4(10,11)15-1-3(8,9)5(12,13)14/h2H,1H2" + }, + "molarweight": 250.004, + "model_record": { + "m": 5.05078, + "sigma": 3.38909, + "epsilon_k": 180.66796 + } + }, + { + "identifier": { + "cas": "622-39-9", + "name": "2-propylpyridine", + "iupac_name": "2-propylpyridine", + "smiles": "CCCc1ccccn1", + "inchi": "InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3" + }, + "molarweight": 121.089, + "model_record": { + "m": 3.59754, + "sigma": 3.69645, + "epsilon_k": 285.72078 + } + }, + { + "identifier": { + "cas": "18435-20-6", + "name": "2,3-dimethyltridecane", + "iupac_name": "2,3-dimethyltridecane", + "smiles": "CCCCCCCCCCC(C)C(C)C", + "inchi": "InChI=1S/C15H32/c1-5-6-7-8-9-10-11-12-13-15(4)14(2)3/h14-15H,5-13H2,1-4H3" + }, + "molarweight": 212.25, + "model_record": { + "m": 5.56484, + "sigma": 4.09433, + "epsilon_k": 265.68219 + } + }, + { + "identifier": { + "cas": "1070-87-7", + "name": "2,2,4,4-tetramethylpentane", + "iupac_name": "2,2,4,4-tetramethylpentane", + "smiles": "CC(C)(C)CC(C)(C)C", + "inchi": "InChI=1S/C9H20/c1-8(2,3)7-9(4,5)6/h7H2,1-6H3" + }, + "molarweight": 128.157, + "model_record": { + "m": 3.23856, + "sigma": 4.1762, + "epsilon_k": 259.96116 + } + }, + { + "identifier": { + "cas": "55000-56-1", + "name": "2-butyl-3-hexylnaphthalene", + "iupac_name": "2-butyl-3-hexylnaphthalene", + "smiles": "CCCCCCc1cc2ccccc2cc1CCCC", + "inchi": "InChI=1S/C20H28/c1-3-5-7-8-12-18-16-20-14-10-9-13-19(20)15-17(18)11-6-4-2/h9-10,13-16H,3-8,11-12H2,1-2H3" + }, + "molarweight": 268.219, + "model_record": { + "m": 6.67505, + "sigma": 3.96247, + "epsilon_k": 294.46499 + } + }, + { + "identifier": { + "cas": "540-36-3", + "name": "1,4-difluorobenzene", + "iupac_name": "1,4-difluorobenzene", + "smiles": "Fc1ccc(F)cc1", + "inchi": "InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H" + }, + "molarweight": 114.028, + "model_record": { + "m": 2.96517, + "sigma": 3.5154, + "epsilon_k": 263.29915 + } + }, + { + "identifier": { + "cas": "103392-36-5", + "name": "2,4,6-trimethyltridecane", + "smiles": "CCCCCCCC(C)CC(C)CC(C)C", + "inchi": "InChI=1S/C16H34/c1-6-7-8-9-10-11-15(4)13-16(5)12-14(2)3/h14-16H,6-13H2,1-5H3" + }, + "molarweight": 226.266, + "model_record": { + "m": 7.50338, + "sigma": 3.74566, + "epsilon_k": 225.16071 + } + }, + { + "identifier": { + "cas": "109-94-4", + "name": "formic acid ethyl ester", + "iupac_name": "ethyl formate", + "smiles": "CCOC=O", + "inchi": "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" + }, + "molarweight": 74.037, + "model_record": { + "m": 2.99161, + "sigma": 3.25305, + "epsilon_k": 235.44098, + "mu": 1.93 + } + }, + { + "identifier": { + "cas": "105-30-6", + "name": "2-methyl-1-pentanol", + "iupac_name": "2-methylpentan-1-ol", + "smiles": "CCCC(C)CO", + "inchi": "InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 4.85376, + "sigma": 3.25213, + "epsilon_k": 217.31037, + "kappa_ab": 0.03599, + "epsilon_k_ab": 1942.15829, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "367-11-3", + "name": "1,2-difluorobenzene", + "iupac_name": "1,2-difluorobenzene", + "smiles": "Fc1ccccc1F", + "inchi": "InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H" + }, + "molarweight": 114.028, + "model_record": { + "m": 2.88704, + "sigma": 3.56184, + "epsilon_k": 263.65695, + "mu": 2.51 + } + }, + { + "identifier": { + "cas": "122-39-4", + "name": "diphenylamine", + "iupac_name": "n-phenylaniline", + "smiles": "c1ccc(Nc2ccccc2)cc1", + "inchi": "InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H" + }, + "molarweight": 169.089, + "model_record": { + "m": 2.52788, + "sigma": 4.44856, + "epsilon_k": 407.71616, + "kappa_ab": 0.03372, + "epsilon_k_ab": 2471.88495, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "627-20-3", + "name": "cis-2-pentene", + "iupac_name": "(z)-pent-2-ene", + "smiles": "C/C=C\\CC", + "inchi": "InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-" + }, + "molarweight": 70.078, + "model_record": { + "m": 2.6404, + "sigma": 3.68875, + "epsilon_k": 236.49912 + } + }, + { + "identifier": { + "cas": "591-47-9", + "name": "4-methylcyclohexene", + "iupac_name": "4-methylcyclohexene", + "smiles": "CC1CC=CCC1", + "inchi": "InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3" + }, + "molarweight": 96.094, + "model_record": { + "m": 1.98782, + "sigma": 4.3506, + "epsilon_k": 338.26484 + } + }, + { + "identifier": { + "cas": "5194-51-4", + "name": "trans,trans-2,4-hexadiene", + "iupac_name": "(2e,4e)-hexa-2,4-diene", + "smiles": "C/C=C/C=C/C", + "inchi": "InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3+,6-4+" + }, + "molarweight": 82.078, + "model_record": { + "m": 3.02676, + "sigma": 3.66496, + "epsilon_k": 251.30399 + } + }, + { + "identifier": { + "cas": "57-14-7", + "name": "1,1-dimethylhydrazine", + "iupac_name": "1,1-dimethylhydrazine", + "smiles": "CN(C)N", + "inchi": "InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3" + }, + "molarweight": 60.069, + "model_record": { + "m": 5.129, + "sigma": 2.56074, + "epsilon_k": 130.85909, + "kappa_ab": 0.72037, + "epsilon_k_ab": 1426.54326, + "na": 1.0, + "nb": 2.0 + } + }, + { + "identifier": { + "cas": "16747-30-1", + "name": "2,4,4-trimethylhexane", + "iupac_name": "2,4,4-trimethylhexane", + "smiles": "CCC(C)(C)CC(C)C", + "inchi": "InChI=1S/C9H20/c1-6-9(4,5)7-8(2)3/h8H,6-7H2,1-5H3" + }, + "molarweight": 128.157, + "model_record": { + "m": 3.44197, + "sigma": 4.08813, + "epsilon_k": 257.53965 + } + }, + { + "identifier": { + "cas": "563-79-1", + "name": "2,3-dimethyl-2-butene", + "iupac_name": "2,3-dimethylbut-2-ene", + "smiles": "CC(C)=C(C)C", + "inchi": "InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3" + }, + "molarweight": 84.094, + "model_record": { + "m": 2.83582, + "sigma": 3.77953, + "epsilon_k": 252.78743 + } + }, + { + "identifier": { + "cas": "1187-03-7", + "name": "tetraethylurea", + "iupac_name": "1,1,3,3-tetraethylurea", + "smiles": "CCN(CC)C(=O)N(CC)CC", + "inchi": "InChI=1S/C9H20N2O/c1-5-10(6-2)9(12)11(7-3)8-4/h5-8H2,1-4H3" + }, + "molarweight": 172.158, + "model_record": { + "m": 7.11008, + "sigma": 3.2731, + "epsilon_k": 210.75338 + } + }, + { + "identifier": { + "cas": "108-21-4", + "name": "acetic acid isopropyl ester", + "iupac_name": "propan-2-yl acetate", + "smiles": "CC(=O)OC(C)C", + "inchi": "InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3" + }, + "molarweight": 102.068, + "model_record": { + "m": 3.72003, + "sigma": 3.43834, + "epsilon_k": 227.83831, + "mu": 1.75 + } + }, + { + "identifier": { + "cas": "624-22-6", + "name": "2-methyl-1-hexanol", + "iupac_name": "2-methylhexan-1-ol", + "smiles": "CCCCC(C)CO", + "inchi": "InChI=1S/C7H16O/c1-3-4-5-7(2)6-8/h7-8H,3-6H2,1-2H3" + }, + "molarweight": 116.12, + "model_record": { + "m": 3.06366, + "sigma": 3.64828, + "epsilon_k": 115.06955, + "kappa_ab": 0.04465, + "epsilon_k_ab": 4558.99446, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "110-53-2", + "name": "1-bromopentane", + "iupac_name": "1-bromopentane", + "smiles": "CCCCCBr", + "inchi": "InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3" + }, + "molarweight": 150.004, + "model_record": { + "m": 2.53246, + "sigma": 4.06116, + "epsilon_k": 311.06718, + "mu": 2.2 + } + }, + { + "identifier": { + "cas": "583-61-9", + "name": "2,3-dimethylpyridine", + "iupac_name": "2,3-dimethylpyridine", + "smiles": "Cc1cccnc1C", + "inchi": "InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3" + }, + "molarweight": 107.073, + "model_record": { + "m": 3.33875, + "sigma": 3.60308, + "epsilon_k": 293.64986, + "mu": 2.07 + } + }, + { + "identifier": { + "cas": "96-14-0", + "name": "3-methylpentane", + "iupac_name": "3-methylpentane", + "smiles": "CCC(C)CC", + "inchi": "InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3" + }, + "molarweight": 86.11, + "model_record": { + "m": 2.89666, + "sigma": 3.85139, + "epsilon_k": 239.88093 + } + }, + { + "identifier": { + "cas": "628-81-9", + "name": "ethyl butyl ether", + "iupac_name": "1-ethoxybutane", + "smiles": "CCCCOCC", + "inchi": "InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3" + }, + "molarweight": 102.104, + "model_record": { + "m": 3.90467, + "sigma": 3.5498, + "epsilon_k": 221.68777, + "mu": 1.2 + } + }, + { + "identifier": { + "cas": "693-89-0", + "name": "1-methyl cyclopentene", + "iupac_name": "1-methylcyclopentene", + "smiles": "CC1=CCCC1", + "inchi": "InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3" + }, + "molarweight": 82.078, + "model_record": { + "m": 2.74654, + "sigma": 3.68159, + "epsilon_k": 262.00979 + } + }, + { + "identifier": { + "cas": "29118-25-0", + "name": "(z)-1,3,3,3-tetrafluoroprop-1-ene", + "iupac_name": "(z)-1,3,3,3-tetrafluoroprop-1-ene", + "smiles": "F/C=C\\C(F)(F)F", + "inchi": "InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1-" + }, + "molarweight": 114.009, + "model_record": { + "m": 3.20583, + "sigma": 3.27057, + "epsilon_k": 194.84122 + } + }, + { + "identifier": { + "cas": "597-63-7", + "name": "tetraethylgermane", + "iupac_name": "tetraethylgermane", + "smiles": "CC[Ge](CC)(CC)CC", + "inchi": "InChI=1S/C8H20Ge/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3" + }, + "molarweight": 190.078, + "model_record": { + "m": 3.18893, + "sigma": 4.35286, + "epsilon_k": 291.20953 + } + }, + { + "identifier": { + "cas": "126-71-6", + "name": "triisobutyl phosphate", + "iupac_name": "tris(2-methylpropyl) phosphate", + "smiles": "CC(C)COP(=O)(OCC(C)C)OCC(C)C", + "inchi": "InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3" + }, + "molarweight": 266.165, + "model_record": { + "m": 5.9554, + "sigma": 4.00632, + "epsilon_k": 261.3928 + } + }, + { + "identifier": { + "cas": "7553-56-2", + "name": "iodine", + "iupac_name": "molecular iodine", + "smiles": "II", + "inchi": "InChI=1S/I2/c1-2" + }, + "molarweight": 253.809, + "model_record": { + "m": 2.02474, + "sigma": 3.50445, + "epsilon_k": 443.64679 + } + }, + { + "identifier": { + "cas": "10075-38-4", + "name": "cis-1,3-dichloro-2-butene", + "iupac_name": "(z)-1,3-dichlorobut-2-ene", + "smiles": "C/C(Cl)=C/CCl", + "inchi": "InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h2H,3H2,1H3/b4-2-" + }, + "molarweight": 123.985, + "model_record": { + "m": 2.93893, + "sigma": 3.67459, + "epsilon_k": 290.80849, + "mu": 2.15 + } + }, + { + "identifier": { + "cas": "111-34-2", + "name": "butyl vinyl ether", + "iupac_name": "1-ethenoxybutane", + "smiles": "C=COCCCC", + "inchi": "InChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3" + }, + "molarweight": 100.089, + "model_record": { + "m": 3.4919, + "sigma": 3.62248, + "epsilon_k": 238.02017, + "mu": 1.25 + } + }, + { + "identifier": { + "cas": "10210-64-7", + "name": "bis(acetylacetonato)beryllium(ii)", + "iupac_name": "beryllium;(z)-4-oxopent-2-en-2-olate", + "smiles": "CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Be+2]", + "inchi": "InChI=1S/2C5H8O2.Be/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-;" + }, + "molarweight": 207.101, + "model_record": { + "m": 6.13034, + "sigma": 3.50934, + "epsilon_k": 272.01924 + } + }, + { + "identifier": { + "cas": "1003-73-2", + "name": "3-picoline-n-oxide", + "iupac_name": "3-methyl-1-oxidopyridin-1-ium", + "smiles": "Cc1ccc[n+]([O-])c1", + "inchi": "InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3" + }, + "molarweight": 109.053, + "model_record": { + "m": 1.86628, + "sigma": 4.27713, + "epsilon_k": 550.0 + } + }, + { + "identifier": { + "cas": "605-01-6", + "name": "pentaethylbenzene", + "iupac_name": "1,2,3,4,5-pentaethylbenzene", + "smiles": "CCc1cc(CC)c(CC)c(CC)c1CC", + "inchi": "InChI=1S/C16H26/c1-6-12-11-13(7-2)15(9-4)16(10-5)14(12)8-3/h11H,6-10H2,1-5H3" + }, + "molarweight": 218.203, + "model_record": { + "m": 5.01572, + "sigma": 4.09349, + "epsilon_k": 288.23804 + } + }, + { + "identifier": { + "cas": "1678-98-4", + "name": "(2-methylpropyl)-cyclohexane", + "iupac_name": "2-methylpropylcyclohexane", + "smiles": "CC(C)CC1CCCCC1", + "inchi": "InChI=1S/C10H20/c1-9(2)8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3" + }, + "molarweight": 140.157, + "model_record": { + "m": 3.70494, + "sigma": 4.01862, + "epsilon_k": 274.48446 + } + }, + { + "identifier": { + "cas": "7289-52-3", + "name": "decyl methyl ether", + "iupac_name": "1-methoxydecane", + "smiles": "CCCCCCCCCCOC", + "inchi": "InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11-12-2/h3-11H2,1-2H3" + }, + "molarweight": 172.183, + "model_record": { + "m": 5.45343, + "sigma": 3.77925, + "epsilon_k": 246.99503 + } + }, + { + "identifier": { + "cas": "1795-15-9", + "name": "1-cyclohexyloctane", + "iupac_name": "octylcyclohexane", + "smiles": "CCCCCCCCC1CCCCC1", + "inchi": "InChI=1S/C14H28/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h14H,2-13H2,1H3" + }, + "molarweight": 196.219, + "model_record": { + "m": 5.14602, + "sigma": 4.03342, + "epsilon_k": 277.80431 + } + }, + { + "identifier": { + "cas": "106-19-4", + "name": "dipropyl adipate", + "iupac_name": "dipropyl hexanedioate", + "smiles": "CCCOC(=O)CCCCC(=O)OCCC", + "inchi": "InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3" + }, + "molarweight": 230.152, + "model_record": { + "m": 6.74965, + "sigma": 3.65092, + "epsilon_k": 254.92813 + } + }, + { + "identifier": { + "cas": "53772-78-4", + "name": "difluorobis(trifluoromethoxy)methane", + "iupac_name": "difluoro-bis(trifluoromethoxy)methane", + "smiles": "FC(F)(F)OC(F)(F)OC(F)(F)F", + "inchi": "InChI=1S/C3F8O2/c4-1(5,6)12-3(10,11)13-2(7,8)9" + }, + "molarweight": 219.977, + "model_record": { + "m": 3.96445, + "sigma": 3.41116, + "epsilon_k": 155.48554 + } + }, + { + "identifier": { + "cas": "425-82-1", + "name": "hexafluorooxetane", + "iupac_name": "2,2,3,3,4,4-hexafluorooxetane", + "smiles": "FC1(F)OC(F)(F)C1(F)F", + "inchi": "InChI=1S/C3F6O/c4-1(5)2(6,7)10-3(1,8)9" + }, + "molarweight": 165.985, + "model_record": { + "m": 3.34601, + "sigma": 3.30559, + "epsilon_k": 160.92272 + } + }, + { + "identifier": { + "cas": "13450-90-3", + "name": "gallium trichloride", + "iupac_name": "trichlorogallane", + "smiles": "[Cl-].[Cl-].[Cl-].[Ga+3]", + "inchi": "InChI=1S/3ClH.Ga/h3*1H;/q;;;+3/p-3" + }, + "molarweight": 173.832, + "model_record": { + "m": 3.18028, + "sigma": 3.32436, + "epsilon_k": 274.301, + "mu": 5.1 + } + }, + { + "identifier": { + "cas": "1649-08-7", + "name": "1,2-dichloro-1,1-difluoroethane [r132b]", + "iupac_name": "1,2-dichloro-1,1-difluoroethane", + "smiles": "FC(F)(Cl)CCl", + "inchi": "InChI=1S/C2H2Cl2F2/c3-1-2(4,5)6/h1H2" + }, + "molarweight": 133.95, + "model_record": { + "m": 2.98932, + "sigma": 3.41457, + "epsilon_k": 230.3465 + } + }, + { + "identifier": { + "cas": "594-83-2", + "name": "2,3,3-trimethyl-2-butanol", + "iupac_name": "2,3,3-trimethylbutan-2-ol", + "smiles": "CC(C)(C)C(C)(C)O", + "inchi": "InChI=1S/C7H16O/c1-6(2,3)7(4,5)8/h8H,1-5H3" + }, + "molarweight": 116.12, + "model_record": { + "m": 3.36363, + "sigma": 3.84237, + "epsilon_k": 251.91321, + "kappa_ab": 0.01392, + "epsilon_k_ab": 1774.62555, + "na": 1.0, + "nb": 1.0 + } + }, + { + "identifier": { + "cas": "765-43-5", + "name": "cyclopropyl methyl ketone", + "iupac_name": "1-cyclopropylethanone", + "smiles": "CC(=O)C1CC1", + "inchi": "InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3" + }, + "molarweight": 84.058, + "model_record": { + "m": 2.83146, + "sigma": 3.54726, + "epsilon_k": 289.89884 + } + }, + { + "identifier": { + "cas": "421-58-9", + "name": "(trifluoromethyl)phosphonous dichloride", + "iupac_name": "dichloro(trifluoromethyl)phosphane", + "smiles": "FC(F)(F)P(Cl)Cl", + "inchi": "InChI=1S/CCl2F3P/c2-7(3)1(4,5)6" + }, + "molarweight": 169.907, + "model_record": { + "m": 2.41179, + "sigma": 3.85678, + "epsilon_k": 251.21405 + } + }, + { + "identifier": { + "cas": "765-85-5", + "name": "methyl cyclobutanecarboxylate", + "iupac_name": "methyl cyclobutanecarboxylate", + "smiles": "COC(=O)C1CCC1", + "inchi": "InChI=1S/C6H10O2/c1-8-6(7)5-3-2-4-5/h5H,2-4H2,1H3" + }, + "molarweight": 114.068, + "model_record": { + "m": 3.81207, + "sigma": 3.43969, + "epsilon_k": 256.7895 + } + }, + { + "identifier": { + "cas": "1450-14-2", + "name": "hexamethyldisilane", + "iupac_name": "trimethyl(trimethylsilyl)silane", + "smiles": "C[Si](C)(C)[Si](C)(C)C", + "inchi": "InChI=1S/C6H18Si2/c1-7(2,3)8(4,5)6/h1-6H3" + }, + "molarweight": 146.095, + "model_record": { + "m": 3.55018, + "sigma": 4.2006, + "epsilon_k": 238.19937 + } + }, + { + "identifier": { + "cas": "2568-90-3", + "name": "dibutoxymethane", + "iupac_name": "1-(butoxymethoxy)butane", + "smiles": "CCCCOCOCCCC", + "inchi": "InChI=1S/C9H20O2/c1-3-5-7-10-9-11-8-6-4-2/h3-9H2,1-2H3" + }, + "molarweight": 160.146, + "model_record": { + "m": 4.76082, + "sigma": 3.78343, + "epsilon_k": 245.26317 + } + }, + { + "identifier": { + "cas": "1795-09-1", + "name": "2-methyl-thiacyclopentane", + "iupac_name": "2-methylthiolane", + "smiles": "CC1CCCS1", + "inchi": "InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3" + }, + "molarweight": 102.05, + "model_record": { + "m": 2.76704, + "sigma": 3.75411, + "epsilon_k": 306.5766 + } + } +] \ No newline at end of file diff --git a/parameters/pcsaft/literature.bib b/parameters/pcsaft/literature.bib index 58b9f7e22..cd5377099 100644 --- a/parameters/pcsaft/literature.bib +++ b/parameters/pcsaft/literature.bib @@ -116,3 +116,15 @@ @article{eller2022 eprint = {https://agupubs.onlinelibrary.wiley.com/doi/pdf/10.1029/2021WR030885} } +@article{esper2023, + author = {Esper, Timm and Bauer, Gernot and Rehner, Philipp and Gross, Joachim}, + title = {PCP-SAFT Parameters of Pure Substances Using Large Experimental Databases}, + journal = {Industrial \& Engineering Chemistry Research}, + volume = {62}, + number = {37}, + pages = {15300-15310}, + year = {2023}, + doi = {10.1021/acs.iecr.3c02255}, + url = {https://doi.org/10.1021/acs.iecr.3c02255}, + eprint = {https://doi.org/10.1021/acs.iecr.3c02255} +}