diff --git a/parameters/pcsaft/README.md b/parameters/pcsaft/README.md index a0be66954..72761d9de 100644 --- a/parameters/pcsaft/README.md +++ b/parameters/pcsaft/README.md @@ -28,7 +28,7 @@ For some applications (e.g., aqueous systems) more specialized parametrizations |-|-|-|:-:| [`gross2001.json`](gross2001.json) | | non-associating and non-polar substances| [🔗](https://doi.org/10.1021/ie0003887) [`gross2002.json`](gross2002.json) | | associating substances | [🔗](https://doi.org/10.1021/ie010954d) -[`gross2005_fit.json`](gross2005_fit.json) | | quadrupolar substances, quadrupole adjusted in regression | [🔗](https://doi.org/10.1002/aic.10502) +[`gross2005_fit.json`](gross2005_fit.json) | | quadrupolar substances, quadrupole moment adjusted in regression | [🔗](https://doi.org/10.1002/aic.10502) [`gross2005_literature.json`](gross2005_literature.json) | | quadrupolar substances, quadrupole moment taken from literature | [🔗](https://doi.org/10.1002/aic.10502) [`gross2006.json`](gross2006.json) | | dipolar substances | [🔗](https://doi.org/10.1002/aic.10683) [`loetgeringlin2018.json`](loetgeringlin2018.json) | | 146 components including viscosity parameters | [🔗](https://doi.org/10.1021/acs.iecr.7b04871) diff --git a/parameters/pcsaft/rehner2023_binary.json b/parameters/pcsaft/rehner2023_binary.json new file mode 100644 index 000000000..350d281e7 --- /dev/null +++ b/parameters/pcsaft/rehner2023_binary.json @@ -0,0 +1,149979 @@ +[ + { + "id1": { + "cas": "75-07-0", + "name": "acetaldehyde", + "iupac_name": "acetaldehyde", + "smiles": "CC=O", + "inchi": "InChI=1S/C2H4O/c1-2-3/h2H,1H3" + }, + "id2": { + "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" + }, + "model_record": { + "kappa_ab": 0.04087, + "epsilon_k_ab": 2319.833028322245 + } + }, + { + "id1": { + "cas": "75-05-8", + "name": "acetonitrile", + "iupac_name": "acetonitrile", + "smiles": "CC#N", + "inchi": "InChI=1S/C2H3N/c1-2-3/h1H3" + }, + "id2": { + "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)" + }, + "model_record": { + "kappa_ab": 0.60493, + "epsilon_k_ab": 2576.2008773116377 + } + }, + { + "id1": { + "cas": "75-05-8", + "name": "acetonitrile", + "iupac_name": "acetonitrile", + "smiles": "CC#N", + "inchi": "InChI=1S/C2H3N/c1-2-3/h1H3" + }, + "id2": { + "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)" + }, + "model_record": { + "kappa_ab": 0.9, + "epsilon_k_ab": 2533.797104480089 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "kappa_ab": 0.01627, + "epsilon_k_ab": 2034.4750111431626 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "64-17-5", + "name": "ethanol", + "iupac_name": "ethanol", + "smiles": "CCO", + "inchi": "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" + }, + "model_record": { + "kappa_ab": 0.05533, + "epsilon_k_ab": 2038.447052867045 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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)" + }, + "model_record": { + "kappa_ab": 0.60493, + "epsilon_k_ab": 2585.013595190628 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "kappa_ab": 0.03508, + "epsilon_k_ab": 1574.379306935181 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "67-56-1", + "name": "methanol", + "iupac_name": "methanol", + "smiles": "CO", + "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3" + }, + "model_record": { + "kappa_ab": 0.08716, + "epsilon_k_ab": 2029.6616459170486 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "kappa_ab": 0.03853, + "epsilon_k_ab": 1669.5401903059733 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "7732-18-5", + "name": "water", + "iupac_name": "oxidane", + "smiles": "O", + "inchi": "InChI=1S/H2O/h1H2" + }, + "model_record": { + "kappa_ab": 0.35319, + "epsilon_k_ab": 1554.7908804454332 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "kappa_ab": 0.00178, + "epsilon_k_ab": 2073.1703498050892 + } + }, + { + "id1": { 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"id2": { + "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" + }, + "model_record": { + "kappa_ab": 0.19141, + "epsilon_k_ab": 2237.0828083620186 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "kappa_ab": 0.02401, + "epsilon_k_ab": 2344.067417238059 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "75-21-8", + "name": "ethylene oxide", + "iupac_name": "oxirane", + "smiles": "C1CO1", + 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+ "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" + }, + "model_record": { + "kappa_ab": 0.01627, + "epsilon_k_ab": 2650.4280200197127 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "kappa_ab": 0.01627, + "epsilon_k_ab": 2877.0539773435585 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "616-38-6", + "name": "carbonic acid dimethyl ester", + "iupac_name": "dimethyl carbonate", + 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"n-butane", + "iupac_name": "butane", + "smiles": "CCCC", + "inchi": "InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0676911056764327 + } + }, + { + "id1": { + "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-" + }, + "id2": { + "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+" + }, + "model_record": { + "k_ij": 0.0013293305204652 + } + }, + { + "id1": { + "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-" + }, + "id2": { + "cas": "109-87-5", + "name": "dimethoxymethane", + "iupac_name": "dimethoxymethane", + "smiles": "COCOC", + "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" + }, + "model_record": { + "k_ij": -0.0228546143200079 + } + }, + { + "id1": { + "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-" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0125760306285232 + } + }, + { + "id1": { + "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-" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.026662021221338 + } + }, + { + "id1": { + "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-" + }, + "id2": { + "cas": "67-56-1", + "name": "methanol", + "iupac_name": "methanol", + "smiles": "CO", + "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3" + }, + "model_record": { + "k_ij": 0.0035927396647064 + } + }, + { + "id1": { + "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-" + }, + "id2": { + "cas": "109-99-9", + "name": "tetrahydrofuran", + "iupac_name": "oxolane", + "smiles": "C1CCOC1", + "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" + }, + "model_record": { + "k_ij": -0.0387256131410524 + } + }, + { + "id1": { + "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-" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0007605817322908 + } + }, + { + "id1": { + "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-" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 1.585803985877137e-05 + } + }, + { + "id1": { + "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-" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0073655184220334 + } + }, + { + "id1": { + "cas": "107-07-3", + "name": "2-chloroethanol", + "iupac_name": "2-chloroethanol", + "smiles": "OCCCl", + "inchi": "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2" + }, + "id2": { + "cas": "7732-18-5", + "name": "water", + "iupac_name": "oxidane", + "smiles": "O", + "inchi": "InChI=1S/H2O/h1H2" + }, + "model_record": { + "k_ij": -0.0005474076709886 + } + }, + { + "id1": { + "cas": "107-07-3", + "name": "2-chloroethanol", + "iupac_name": "2-chloroethanol", + "smiles": "OCCCl", + "inchi": "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0114211331661579 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0089126574075556 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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)" + }, + "model_record": { + "k_ij": 0.0334824378276945 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0055971643333541 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0070021344419701 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.004961298284325 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "109-99-9", + "name": "tetrahydrofuran", + "iupac_name": "oxolane", + "smiles": "C1CCOC1", + "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" + }, + "model_record": { + "k_ij": -0.0059570929978075 + } + }, + { + "id1": { + "cas": "513-36-0", + "name": "1-chloro-2-methylpropane", + "iupac_name": 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"id2": { + "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" + }, + "model_record": { + "k_ij": -0.0404503111241145 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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)" + }, + "model_record": { + "k_ij": 0.0742322443770339 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "109-60-4", + "name": "propyl acetate", + "iupac_name": "propyl acetate", + "smiles": "CCCOC(C)=O", + "inchi": 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"inchi": "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.01670693243797 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0206334031836798 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0033948262928338 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0327662223311614 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0124284024741593 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.024273817812442 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "142-68-7", + "name": "tetrahydropyran", + "iupac_name": "oxane", + "smiles": "C1CCOCC1", + "inchi": "InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2" + }, + "model_record": { + "k_ij": -0.0160047323604926 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0156339149593161 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "124-38-9", + "name": "carbon dioxide", + "iupac_name": "carbon dioxide", + "smiles": "O=C=O", + "inchi": "InChI=1S/CO2/c2-1-3" + }, + "model_record": { + "k_ij": 0.0483871753062974 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0126034792975508 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "7446-09-5", + "name": "sulfur dioxide", + "iupac_name": "sulfur dioxide", + "smiles": "O=S=O", + "inchi": "InChI=1S/O2S/c1-3-2" + }, + "model_record": { + "k_ij": 0.0277057769917712 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -7.731642507178506e-06 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0269374415578467 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "cas": "109-87-5", + "name": "dimethoxymethane", + "iupac_name": "dimethoxymethane", + "smiles": "COCOC", + "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" + }, + "model_record": { + "k_ij": -0.017465032301729 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0072972128156736 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0163937002668593 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "cas": "67-56-1", + "name": "methanol", + "iupac_name": "methanol", + "smiles": "CO", + "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3" + }, + "model_record": { + "k_ij": 0.0260733563699558 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "cas": "109-99-9", + "name": "tetrahydrofuran", + "iupac_name": "oxolane", + "smiles": "C1CCOC1", + "inchi": "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" + }, + "model_record": { + "k_ij": -0.0301550444279435 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0083183729079601 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0030354520441752 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0041745126367512 + } + }, + { + "id1": { + "cas": "156-60-5", + "name": "trans-1,2-dichloroethene", + "iupac_name": "(e)-1,2-dichloroethene", + "smiles": 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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" + }, + "model_record": { + "k_ij": -0.0286090449249887 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0018388091427298 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0169840758559013 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0147586890240732 + } + }, + { + "id1": { + "cas": "75-09-2", + "name": "dichloromethane", + "iupac_name": "dichloromethane", + "smiles": "ClCCl", + "inchi": "InChI=1S/CH2Cl2/c2-1-3/h1H2" + }, + "id2": { + "cas": "68-12-2", + "name": "n,n-dimethylformamide (dmf)", + "iupac_name": "n,n-dimethylformamide", + "smiles": "CN(C)C=O", + "inchi": 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+ "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" + }, + "model_record": { + "k_ij": 0.0147095913151704 + } + }, + { + "id1": { + "cas": "109-87-5", + "name": "dimethoxymethane", + "iupac_name": "dimethoxymethane", + "smiles": "COCOC", + "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" + }, + "id2": { + "cas": "75-15-0", + "name": "carbon disulfide", + "smiles": "S=C=S", + "inchi": "InChI=1S/CS2/c2-1-3" + }, + "model_record": { + "k_ij": 0.0522697979414323 + } + }, + { + "id1": { + "cas": "109-87-5", + "name": "dimethoxymethane", + "iupac_name": "dimethoxymethane", + "smiles": "COCOC", + "inchi": "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0586261024572661 + } + }, + { + "id1": { + "cas": "109-87-5", + 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"model_record": { + "k_ij": 0.0158388963125764 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0671429305079393 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "109-66-0", + "name": "pentane", + "iupac_name": "pentane", + "smiles": "CCCCC", + "inchi": "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" + }, + "model_record": { + "k_ij": 0.0230971552763699 + } + }, + { + "id1": { + "cas": "123-86-4", + "name": "butyl acetate", + "iupac_name": "butyl acetate", + "smiles": 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"k_ij": 0.0370981811518784 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0134871864993049 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0052239704579684 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.007220830139588 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0024929440177928 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "115-10-6", + "name": "dimethyl ether", + "iupac_name": "methoxymethane", + "smiles": "COC", + "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" + }, + "model_record": { + "k_ij": 0.0898077936551623 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.003849377983247 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0037548256741047 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "124-38-9", + "name": "carbon dioxide", + "iupac_name": "carbon dioxide", + "smiles": "O=C=O", + "inchi": "InChI=1S/CO2/c2-1-3" + }, + "model_record": { + "k_ij": 0.096849545751385 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0225581905132791 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0007871419954381 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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-" + }, + "model_record": { + "k_ij": 0.0187574925630426 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0036343918387622 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "67-56-1", + "name": "methanol", + "iupac_name": "methanol", + "smiles": "CO", + "inchi": "InChI=1S/CH4O/c1-2/h2H,1H3" + }, + "model_record": { + "k_ij": 0.0704937412431171 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.022403763954862 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0244654111326033 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0004325894678375 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0098509501962956 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "71-23-8", + "name": "1-propanol", + "iupac_name": "propan-1-ol", + "smiles": "CCCO", + "inchi": 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0.0014138322565917 + } + }, + { + "id1": { + "cas": "56-23-5", + "name": "tetrachloromethane", + "iupac_name": "tetrachloromethane", + "smiles": "ClC(Cl)(Cl)Cl", + "inchi": "InChI=1S/CCl4/c2-1(3,4)5" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0143857815218933 + } + }, + { + "id1": { + "cas": "56-23-5", + "name": "tetrachloromethane", + "iupac_name": "tetrachloromethane", + "smiles": "ClC(Cl)(Cl)Cl", + "inchi": "InChI=1S/CCl4/c2-1(3,4)5" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0175938074001717 + } + }, + { + "id1": { + "cas": "56-23-5", + "name": "tetrachloromethane", + "iupac_name": "tetrachloromethane", + "smiles": 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"InChI=1S/CO2/c2-1-3" + }, + "model_record": { + "k_ij": 0.0621058812910798 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0012347511350219 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0083107820237747 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0053535398710992 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0084988328184402 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0166111648009412 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0207274648697806 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0285931740095823 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0170042309069084 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0045921572530009 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0092715568848355 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0452102289154079 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0504834413588975 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0138991760529799 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0044529989099726 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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+" + }, + "model_record": { + "k_ij": -0.0018736103603729 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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-" + }, + "model_record": { + "k_ij": -0.0028862516981506 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "7446-09-5", + "name": "sulfur dioxide", + "iupac_name": "sulfur dioxide", + "smiles": "O=S=O", + "inchi": "InChI=1S/O2S/c1-3-2" + }, + "model_record": { + "k_ij": 0.1120801788619108 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0097540808999171 + } + }, + { + "id1": { + "cas": "71-55-6", + "name": "1,1,1-trichloroethane [r140a]", + "iupac_name": 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{ + "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" + }, + "model_record": { + "k_ij": -0.009028408951989 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0467988638455967 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "96-22-0", + "name": "3-pentanone", + "iupac_name": "pentan-3-one", + "smiles": "CCC(=O)CC", + 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"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" + }, + "model_record": { + "k_ij": 0.0120892967670548 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "75-46-7", + "name": "fluoroform [r23]", + "iupac_name": "fluoroform", + "smiles": "FC(F)F", + "inchi": "InChI=1S/CHF3/c2-1(3)4/h1H" + }, + "model_record": { + "k_ij": 0.0612411720128793 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "75-10-5", + "name": "difluoromethane [r32]", + "iupac_name": "difluoromethane", + "smiles": "FCF", + "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" + }, + "model_record": { + "k_ij": 0.0546921998873372 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0069749509380537 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -2.7469997735049484e-05 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0430903932094333 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0020527192165004 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0749603233943413 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "124-38-9", + "name": "carbon dioxide", + "iupac_name": "carbon dioxide", + "smiles": "O=C=O", + "inchi": "InChI=1S/CO2/c2-1-3" + }, + "model_record": { + "k_ij": 0.0494142612117775 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "74-85-1", + "name": "ethylene", + "iupac_name": "ethene", + "smiles": "C=C", + "inchi": "InChI=1S/C2H4/c1-2/h1-2H2" + }, + "model_record": { + "k_ij": 0.0471777859794566 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "74-84-0", + "name": "ethane", + "iupac_name": "ethane", + "smiles": "CC", + "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" + }, + "model_record": { + "k_ij": 0.0813151507343652 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "115-07-1", + "name": "propylene", + "iupac_name": "prop-1-ene", + "smiles": "C=CC", + "inchi": "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3" + }, + "model_record": { + "k_ij": 0.0573717909929652 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0178603297444081 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0015898816748946 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0285649168256211 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 1.4921314681072212e-05 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.012315997446155 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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+" + }, + "model_record": { + "k_ij": 0.0088005369712607 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0522553182861536 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0163476211959797 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0212148453207585 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0008302864378201 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.043072673224698 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0062521151775863 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0032366229887642 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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": 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"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3" + }, + "id2": { + "cas": "74-84-0", + "name": "ethane", + "iupac_name": "ethane", + "smiles": "CC", + "inchi": "InChI=1S/C2H6/c1-2/h1-2H3" + }, + "model_record": { + "k_ij": -0.0017241656904246 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0297524260424567 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0105403830600393 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.012668278494634 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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)" + }, + "model_record": { + "k_ij": -0.0345623833583165 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0179296492325132 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0094075627745667 + } + }, + { + "id1": { + "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" 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{ + "id1": { + "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" + }, + "id2": { + "cas": "124-38-9", + "name": "carbon dioxide", + "iupac_name": "carbon dioxide", + "smiles": "O=C=O", + "inchi": "InChI=1S/CO2/c2-1-3" + }, + "model_record": { + "k_ij": 0.0697836892469872 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "630-08-0", + "name": "carbon monoxide", + "iupac_name": "carbon monoxide", + "smiles": "[C-]#[O+]", + "inchi": "InChI=1S/CO/c1-2" + }, + "model_record": { + "k_ij": 0.0336147984062257 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0305132309306165 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0125738809253971 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "589-92-4", + "name": "4-methylcyclohexanone", + "iupac_name": "4-methylcyclohexan-1-one", + "smiles": "CC1CCC(=O)CC1", + "inchi": 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"cas": "115-10-6", + "name": "dimethyl ether", + "iupac_name": "methoxymethane", + "smiles": "COC", + "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0731961048301624 + } + }, + { + "id1": { + "cas": "115-10-6", + "name": "dimethyl ether", + "iupac_name": "methoxymethane", + "smiles": "COC", + "inchi": "InChI=1S/C2H6O/c1-3-2/h1-2H3" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0456393570768635 + } + }, + { + "id1": { + "cas": "115-10-6", + "name": "dimethyl ether", + "iupac_name": "methoxymethane", + "smiles": 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"model_record": { + "k_ij": 0.1241254652809353 + } + }, + { + "id1": { + "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)" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0224085527263759 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "1634-04-4", + "name": "methyl tert-butyl ether (mtbe)", + "iupac_name": "2-methoxy-2-methylpropane", + "smiles": "COC(C)(C)C", + "inchi": 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"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" + }, + "id2": { + "cas": "74-82-8", + "name": "methane", + "iupac_name": "methane", + "smiles": "C", + "inchi": "InChI=1S/CH4/h1H4" + }, + "model_record": { + "k_ij": 0.103021730121431 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0279990632245858 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0014255955295188 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "124-38-9", + "name": "carbon dioxide", + "iupac_name": "carbon dioxide", + "smiles": "O=C=O", + "inchi": "InChI=1S/CO2/c2-1-3" + }, + "model_record": { + "k_ij": 0.0822487851929283 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "124-38-9", + "name": "carbon dioxide", + "iupac_name": "carbon dioxide", + "smiles": "O=C=O", + "inchi": "InChI=1S/CO2/c2-1-3" + }, + "model_record": { + "k_ij": 0.0917330203818513 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "124-38-9", + "name": "carbon dioxide", + "iupac_name": "carbon dioxide", + "smiles": "O=C=O", + "inchi": "InChI=1S/CO2/c2-1-3" + }, + "model_record": { + "k_ij": 0.0784199922326423 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0263050302160675 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "124-38-9", + "name": "carbon dioxide", + "iupac_name": "carbon dioxide", + "smiles": "O=C=O", + "inchi": "InChI=1S/CO2/c2-1-3" + }, + "model_record": { + "k_ij": 0.1058156864563501 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0055486557003384 + } + }, + { + "id1": { + "cas": "74-95-3", + "name": "dibromomethane [r30b2]", + "iupac_name": "dibromomethane", + "smiles": "BrCBr", + "inchi": "InChI=1S/CH2Br2/c2-1-3/h1H2" + }, + "id2": { + "cas": "74-97-5", + "name": "bromochloromethane [r30b1]", + "iupac_name": "bromo(chloro)methane", + "smiles": "ClCBr", + "inchi": "InChI=1S/CH2BrCl/c2-1-3/h1H2" + }, + "model_record": { + "k_ij": 0.0044339236227971 + } + }, + { + "id1": { + "cas": "74-95-3", + "name": "dibromomethane [r30b2]", + "iupac_name": "dibromomethane", + "smiles": "BrCBr", + "inchi": "InChI=1S/CH2Br2/c2-1-3/h1H2" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0109999113169096 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0003492264893913 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "124-38-9", + "name": "carbon dioxide", + "iupac_name": "carbon dioxide", + "smiles": "O=C=O", + "inchi": "InChI=1S/CO2/c2-1-3" + }, + "model_record": { + "k_ij": 0.1340958948288794 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "124-38-9", + "name": "carbon dioxide", + "iupac_name": "carbon dioxide", + "smiles": "O=C=O", + "inchi": 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"InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2" + }, + "model_record": { + "k_ij": -0.0023024082485156 + } + }, + { + "id1": { + "cas": "106-94-5", + "name": "propyl bromide", + "iupac_name": "1-bromopropane", + "smiles": "CCCBr", + "inchi": "InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.008471465995134 + } + }, + { + "id1": { + "cas": "106-94-5", + "name": "propyl bromide", + "iupac_name": "1-bromopropane", + "smiles": "CCCBr", + "inchi": "InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0052310289756485 + } + }, + { + "id1": { + "cas": "1569-01-3", + "name": 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[r32]", + "iupac_name": "difluoromethane", + "smiles": "FCF", + "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0633770424761682 + } + }, + { + "id1": { + "cas": "75-10-5", + "name": "difluoromethane [r32]", + "iupac_name": "difluoromethane", + "smiles": "FCF", + "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0211567822396329 + } + }, + { + "id1": { + "cas": "75-10-5", + "name": "difluoromethane [r32]", + "iupac_name": "difluoromethane", + "smiles": "FCF", + "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0015146094733512 + } + }, + { + "id1": { + "cas": "75-10-5", + "name": "difluoromethane [r32]", + "iupac_name": "difluoromethane", + "smiles": "FCF", + "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0029210941968464 + } + }, + { + "id1": { + "cas": "75-10-5", + "name": "difluoromethane [r32]", + "iupac_name": "difluoromethane", + "smiles": "FCF", + "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0240963471693022 + } + }, + { + "id1": { + "cas": "75-10-5", + "name": "difluoromethane [r32]", + "iupac_name": "difluoromethane", + "smiles": "FCF", + "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0074775101497458 + } + }, + { + "id1": { + "cas": "75-10-5", + "name": "difluoromethane [r32]", + "iupac_name": "difluoromethane", + "smiles": "FCF", + "inchi": "InChI=1S/CH2F2/c2-1-3/h1H2" + }, + "id2": { + "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": 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0.0062346193810394 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.031257957281759 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0137272926766695 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0055334892509218 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0062271824324251 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0037381909079098 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0052157523461857 + } 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"inchi": "InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H" + }, + "id2": { + "cas": "75-19-4", + "name": "cyclopropane", + "iupac_name": "cyclopropane", + "smiles": "C1CC1", + "inchi": "InChI=1S/C3H6/c1-2-3-1/h1-3H2" + }, + "model_record": { + "k_ij": 0.0642602538369103 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0015050548190082 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "3822-68-2", + "name": 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carbonate", + "smiles": "CCOC(=O)OCC", + "inchi": "InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3" + }, + "model_record": { + "k_ij": -0.0037417222284769 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0002183061478013 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "105-59-9", + "name": "methyldiethanolamine (mdea)", + "iupac_name": "2-[2-hydroxyethyl(methyl)amino]ethanol", + "smiles": 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"inchi": "InChI=1S/C4H10O3/c1-5-3-7-4-6-2/h3-4H2,1-2H3" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0045026988842885 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0247215529217719 + } + }, + { + "id1": { + "cas": "75-68-3", + "name": "1-chloro-1,1-difluoroethane [r142b]", + "iupac_name": "1-chloro-1,1-difluoroethane", + "smiles": "CC(F)(F)Cl", + "inchi": 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"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" + }, + "model_record": { + "k_ij": 0.0091579362354197 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0128355176809105 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0147135960544975 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0171675663941802 + } + }, + { + "id1": { + "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" + }, + "id2": { + "cas": "754-12-1", + "name": "2,3,3,3-tetrafluoroprop-1-ene", + "iupac_name": "2,3,3,3-tetrafluoroprop-1-ene", + "smiles": 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"model_record": { + "k_ij": 0.0354919130038074 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0553167511387327 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0507608397979639 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0181153389304559 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0032359558007596 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0322550047082261 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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+" + }, + "model_record": { + "k_ij": -0.0221446287141582 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0014858282456298 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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-" + }, + "model_record": { + "k_ij": 0.0093618128085167 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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-" + }, + "model_record": { + "k_ij": 0.0024754161603706 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0259537467155805 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0188522741663866 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.0011928091612151 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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+" + }, + "model_record": { + "k_ij": 0.0015300948623606 + } + }, + { + "id1": { + "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-" + }, + "id2": { + "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+" + }, + "model_record": { + "k_ij": -0.0003345856872417 + } + }, + { + "id1": { + "cas": "1445-79-0", + "name": "trimethylgallium", + "iupac_name": "trimethylgallane", + "smiles": "[CH3].[CH3].[CH3].[Ga]", + "inchi": "InChI=1S/3CH3.Ga/h3*1H3;" + }, + "id2": { + "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;" + }, + "model_record": { + "k_ij": -0.0555379772992861 + } + }, + { + "id1": { + "cas": "1445-79-0", + "name": "trimethylgallium", + "iupac_name": "trimethylgallane", + "smiles": "[CH3].[CH3].[CH3].[Ga]", + "inchi": "InChI=1S/3CH3.Ga/h3*1H3;" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": -0.003402383126584 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0186120943493763 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0087398817844883 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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+" + }, + "model_record": { + "k_ij": 0.0065378124552367 + } + }, + { + "id1": { + "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" + }, + "id2": { + "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" + }, + "model_record": { + "k_ij": 0.0125714845198128 + } + }, + { + "id1": { + "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+" + }, + "id2": { + "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+" + }, + "model_record": { + "k_ij": 0.0080135025939028 + } + } +] \ No newline at end of file