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gross2005_fit.json
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121 lines (121 loc) · 3 KB
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[
{
"identifier": {
"cas": "124-38-9",
"name": "carbon dioxide",
"iupac_name": "carbon dioxide",
"smiles": "O=C=O",
"inchi": "InChI=1/CO2/c2-1-3",
"formula": "CO2"
},
"model_record": {
"m": 1.6298,
"sigma": 3.0867,
"epsilon_k": 163.34,
"q": 3.9546
},
"molarweight": 44.01
},
{
"identifier": {
"cas": "75-15-0",
"name": "carbon disulfide",
"iupac_name": "carbon disulfide",
"smiles": "S=C=S",
"inchi": "InChI=1/CS2/c2-1-3",
"formula": "CS2"
},
"model_record": {
"m": 1.3906,
"sigma": 3.9453,
"epsilon_k": 344.25,
"q": 7.3662
},
"molarweight": 76.143
},
{
"identifier": {
"cas": "74-85-1",
"name": "ethylene",
"iupac_name": "ethene",
"smiles": "C=C",
"inchi": "InChI=1/C2H4/c1-2/h1-2H2",
"formula": "C2H4"
},
"model_record": {
"m": 1.5477,
"sigma": 3.4475,
"epsilon_k": 179.19,
"q": 1.9155
},
"molarweight": 28.05
},
{
"identifier": {
"cas": "74-86-2",
"name": "acetylene",
"iupac_name": "acetylene",
"smiles": "C#C",
"inchi": "InChI=1/C2H2/c1-2/h1-2H",
"formula": "C2H2"
},
"model_record": {
"m": 1.5587,
"sigma": 3.3325,
"epsilon_k": 174.68,
"q": 4.5415
},
"molarweight": 26.04
},
{
"identifier": {
"cas": "7727-37-9",
"name": "nitrogen",
"iupac_name": "molecular nitrogen",
"smiles": "N#N",
"inchi": "InChI=1/N2/c1-2",
"formula": "N2"
},
"model_record": {
"m": 1.1879,
"sigma": 3.3353,
"epsilon_k": 90.99,
"q": 1.1151
},
"molarweight": 28.01
},
{
"identifier": {
"cas": "7782-50-5",
"name": "chlorine",
"iupac_name": "molecular chlorine",
"smiles": "ClCl",
"inchi": "InChI=1/Cl2/c1-2",
"formula": "Cl2"
},
"model_record": {
"m": 1.4682,
"sigma": 3.448,
"epsilon_k": 269.67,
"q": 3.0724
},
"molarweight": 70.905
},
{
"identifier": {
"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"
},
"model_record": {
"m": 2.2463,
"sigma": 3.7852,
"epsilon_k": 296.24,
"q": 5.5907
},
"molarweight": 78.114
}
]