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Copy pathgross2002_binary.json
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173 lines (173 loc) · 4.73 KB
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[
{
"id1": {
"cas": "67-56-1",
"name": "methanol",
"iupac_name": "methanol",
"smiles": "CO",
"inchi": "InChI=1/CH4O/c1-2/h2H,1H3",
"formula": "CH4O"
},
"id2": {
"cas": "110-82-7",
"name": "cyclohexane",
"iupac_name": "cyclohexane",
"smiles": "C1CCCCC1",
"inchi": "InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2",
"formula": "C6H12"
},
"k_ij": 0.051
},
{
"id1": {
"cas": "67-56-1",
"name": "methanol",
"iupac_name": "methanol",
"smiles": "CO",
"inchi": "InChI=1/CH4O/c1-2/h2H,1H3",
"formula": "CH4O"
},
"id2": {
"cas": "111-87-5",
"name": "1-octanol",
"iupac_name": "octan-1-ol",
"smiles": "CCCCCCCCO",
"inchi": "InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",
"formula": "C8H18O"
},
"k_ij": 0.02
},
{
"id1": {
"cas": "64-17-5",
"name": "ethanol",
"iupac_name": "ethanol",
"smiles": "CCO",
"inchi": "InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3",
"formula": "C2H6O"
},
"id2": {
"cas": "106-97-8",
"name": "butane",
"iupac_name": "butane",
"smiles": "CCCC",
"inchi": "InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",
"formula": "C4H10"
},
"k_ij": 0.028
},
{
"id1": {
"cas": "71-23-8",
"name": "1-propanol",
"iupac_name": "propan-1-ol",
"smiles": "CCCO",
"inchi": "InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",
"formula": "C3H8O"
},
"id2": {
"cas": "71-43-2",
"name": "benzene",
"iupac_name": "benzene",
"smiles": "c1ccccc1",
"inchi": "InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H",
"formula": "C6H6"
},
"k_ij": 0.02
},
{
"id1": {
"cas": "71-23-8",
"name": "1-propanol",
"iupac_name": "propan-1-ol",
"smiles": "CCCO",
"inchi": "InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",
"formula": "C3H8O"
},
"id2": {
"cas": "100-41-4",
"name": "ethylbenzene",
"iupac_name": "ethylbenzene",
"smiles": "CCc1ccccc1",
"inchi": "InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3",
"formula": "C8H10"
},
"k_ij": 0.023
},
{
"id1": {
"cas": "67-63-0",
"name": "2-propanol",
"iupac_name": "propan-2-ol",
"smiles": "CC(C)O",
"inchi": "InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3",
"formula": "C3H8O"
},
"id2": {
"cas": "71-43-2",
"name": "benzene",
"iupac_name": "benzene",
"smiles": "c1ccccc1",
"inchi": "InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H",
"formula": "C6H6"
},
"k_ij": 0.021
},
{
"id1": {
"cas": "71-36-3",
"name": "1-butanol",
"iupac_name": "butan-1-ol",
"smiles": "CCCCO",
"inchi": "InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",
"formula": "C4H10O"
},
"id2": {
"cas": "106-97-8",
"name": "butane",
"iupac_name": "butane",
"smiles": "CCCC",
"inchi": "InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3",
"formula": "C4H10"
},
"k_ij": 0.015
},
{
"id1": {
"cas": "71-41-0",
"name": "1-pentanol",
"iupac_name": "pentan-1-ol",
"smiles": "CCCCCO",
"inchi": "InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",
"formula": "C5H12O"
},
"id2": {
"cas": "71-43-2",
"name": "benzene",
"iupac_name": "benzene",
"smiles": "c1ccccc1",
"inchi": "InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H",
"formula": "C6H6"
},
"k_ij": 0.0135
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "71-41-0",
"name": "1-pentanol",
"iupac_name": "pentan-1-ol",
"smiles": "CCCCCO",
"inchi": "InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",
"formula": "C5H12O"
},
"k_ij": 0.016
}
]