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Copy pathheld2014_binary.json
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872 lines (872 loc) · 20.1 KB
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[
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "7440-23-5",
"name": "sodium ion",
"formula": "Na",
"smiles": "[Na+]"
},
"k_ij": 0.0045
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "16887-00-6",
"name": "chloride ion",
"formula": "Cl",
"smiles": "[Cl-]"
},
"k_ij": -0.25
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "3812-32-6",
"name": "carbonate",
"formula": "CO3",
"smiles": "O=C([O-])[O-]"
},
"k_ij": -0.25
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "13968-08-6",
"name": "hydronium",
"formula": "H",
"smiles": "[H+]"
},
"k_ij": 0.25
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "17341-24-1",
"name": "lithium ion",
"formula": "Li",
"smiles": "[Li+]"
},
"k_ij": -0.25
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "24203-36-9",
"name": "potassium ion",
"formula": "K",
"smiles": "[K+]"
},
"k_ij": 0.1997
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "18459-37-5",
"name": "cesium ion",
"formula": "Cs",
"smiles": "[Cs+]"
},
"k_ij": 0.081
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "14798-03-9",
"name": "ammonium ion",
"formula": "NH4",
"smiles": "[NH4+]"
},
"k_ij": 0.064
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "16887-00-6",
"name": "chloride ion",
"formula": "Cl",
"smiles": "[Cl-]"
},
"k_ij": -0.25
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "24959-67-9",
"name": "bromide ion",
"formula": "Br",
"smiles": "[Br-]"
},
"k_ij": -0.25
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "20461-54-5",
"name": "iodide ion",
"formula": "I",
"smiles": "[I-]"
},
"k_ij": -0.25
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "14797-55-8",
"name": "nitrate ion",
"formula": "NO3",
"smiles": "[N+](=O)([O-])[O-]"
},
"k_ij": 0.098
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "14280-30-9",
"name": "hydroxide",
"formula": "OH",
"smiles": "[OH-]"
},
"k_ij": -0.25
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "14797-73-0",
"name": "perchlorate ion",
"formula": "ClO4",
"smiles": "[O-]Cl(=O)(=O)=O"
},
"k_ij": -0.25
},
{
"id1": {
"cas": "7732-18-5",
"name": "water",
"iupac_name": "oxidane",
"smiles": "O",
"inchi": "InChI=1/H2O/h1H2",
"formula": "H2O"
},
"id2": {
"cas": "14066-20-7",
"name": "dihydrogenphosphate ion",
"formula": "H2PO4",
"smiles": "OP(=O)(O)[O-]"
},
"k_ij": 0.25
},
{
"id1": {
"cas": "16887-00-6",
"name": "chloride ion",
"formula": "Cl",
"smiles": "[Cl-]"
},
"id2": {
"cas": "13968-08-6",
"name": "hydronium",
"formula": "H",
"smiles": "[H+]"
},
"k_ij": 0.654
},
{
"id1": {
"cas": "24959-67-9",
"name": "bromide ion",
"formula": "Br",
"smiles": "[Br-]"
},
"id2": {
"cas": "13968-08-6",
"name": "hydronium",
"formula": "H",
"smiles": "[H+]"
},
"k_ij": 0.645
},
{
"id1": {
"cas": "20461-54-5",
"name": "iodide ion",
"formula": "I",
"smiles": "[I-]"
},
"id2": {
"cas": "13968-08-6",
"name": "hydronium",
"formula": "H",
"smiles": "[H+]"
},
"k_ij": 0.497
},
{
"id1": {
"cas": "14797-73-0",
"name": "perchlorate ion",
"formula": "ClO4",
"smiles": "[O-]Cl(=O)(=O)=O"
},
"id2": {
"cas": "13968-08-6",
"name": "hydronium",
"formula": "H",
"smiles": "[H+]"
},
"k_ij": 0.861
},
{
"id1": {
"cas": "16887-00-6",
"name": "chloride ion",
"formula": "Cl",
"smiles": "[Cl-]"
},
"id2": {
"cas": "17341-24-1",
"name": "lithium ion",
"formula": "Li",
"smiles": "[Li+]"
},
"k_ij": 0.669
},
{
"id1": {
"cas": "24959-67-9",
"name": "bromide ion",
"formula": "Br",
"smiles": "[Br-]"
},
"id2": {
"cas": "17341-24-1",
"name": "lithium ion",
"formula": "Li",
"smiles": "[Li+]"
},
"k_ij": 0.591
},
{
"id1": {
"cas": "20461-54-5",
"name": "iodide ion",
"formula": "I",
"smiles": "[I-]"
},
"id2": {
"cas": "17341-24-1",
"name": "lithium ion",
"formula": "Li",
"smiles": "[Li+]"
},
"k_ij": 0.002
},
{
"id1": {
"cas": "14797-73-0",
"name": "perchlorate ion",
"formula": "ClO4",
"smiles": "[O-]Cl(=O)(=O)=O"
},
"id2": {
"cas": "17341-24-1",
"name": "lithium ion",
"formula": "Li",
"smiles": "[Li+]"
},
"k_ij": 0.406
},
{
"id1": {
"cas": "14797-55-8",
"name": "nitrate ion",
"formula": "NO3",
"smiles": "[N+](=O)([O-])[O-]"
},
"id2": {
"cas": "17341-24-1",
"name": "lithium ion",
"formula": "Li",
"smiles": "[Li+]"
},
"k_ij": 0.364
},
{
"id1": {
"cas": "14280-30-9",
"name": "hydroxide",
"formula": "OH",
"smiles": "[OH-]"
},
"id2": {
"cas": "17341-24-1",
"name": "lithium ion",
"formula": "Li",
"smiles": "[Li+]"
},
"k_ij": -0.566
},
{
"id1": {
"cas": "16984-48-8",
"name": "fluoride ion",
"formula": "F",
"smiles": "[F-]"
},
"id2": {
"cas": "7440-23-5",
"name": "sodium ion",
"formula": "Na",
"smiles": "[Na+]"
},
"k_ij": 0.665
},
{
"id1": {
"cas": "16887-00-6",
"name": "chloride ion",
"formula": "Cl",
"smiles": "[Cl-]"
},
"id2": {
"cas": "7440-23-5",
"name": "sodium ion",
"formula": "Na",
"smiles": "[Na+]"
},
"k_ij": 0.317
},
{
"id1": {
"cas": "24959-67-9",
"name": "bromide ion",
"formula": "Br",
"smiles": "[Br-]"
},
"id2": {
"cas": "7440-23-5",
"name": "sodium ion",
"formula": "Na",
"smiles": "[Na+]"
},
"k_ij": 0.29
},
{
"id1": {
"cas": "20461-54-5",
"name": "iodide ion",
"formula": "I",
"smiles": "[I-]"
},
"id2": {
"cas": "7440-23-5",
"name": "sodium ion",
"formula": "Na",
"smiles": "[Na+]"
},
"k_ij": 0.018
},
{
"id1": {
"cas": "14797-73-0",
"name": "perchlorate ion",
"formula": "ClO4",
"smiles": "[O-]Cl(=O)(=O)=O"
},
"id2": {
"cas": "7440-23-5",
"name": "sodium ion",
"formula": "Na",
"smiles": "[Na+]"
},
"k_ij": -0.118
},
{
"id1": {
"cas": "14797-55-8",
"name": "nitrate ion",
"formula": "NO3",
"smiles": "[N+](=O)([O-])[O-]"
},
"id2": {
"cas": "7440-23-5",
"name": "sodium ion",
"formula": "Na",
"smiles": "[Na+]"
},
"k_ij": -0.3
},
{
"id1": {
"cas": "7440-23-5",
"name": "sodium ion",
"formula": "Na",
"smiles": "[Na+]"
},
"id2": {
"cas": "14066-20-7",
"name": "dihydrogenphosphate ion",
"formula": "H2PO4",
"smiles": "OP(=O)(O)[O-]"
},
"k_ij": -0.071
},
{
"id1": {
"cas": "14280-30-9",
"name": "hydroxide",
"formula": "OH",
"smiles": "[OH-]"
},
"id2": {
"cas": "7440-23-5",
"name": "sodium ion",
"formula": "Na",
"smiles": "[Na+]"
},
"k_ij": 0.649
},
{
"id1": {
"cas": "7440-23-5",
"name": "sodium ion",
"formula": "Na",
"smiles": "[Na+]"
},
"id2": {
"cas": "3812-32-6",
"name": "carbonate",
"formula": "CO3",
"smiles": "O=C([O-])[O-]"
},
"k_ij": -1.0
},
{
"id1": {
"cas": "7440-23-5",
"name": "sodium ion",
"formula": "Na",
"smiles": "[Na+]"
},
"id2": {
"cas": "72-52-3",
"name": "hydrogen-carbonate",
"formula": "HCO3",
"smiles": "C(=O)(O)[O-]"
},
"k_ij": -0.514
},
{
"id1": {
"cas": "16984-48-8",
"name": "fluoride ion",
"formula": "F",
"smiles": "[F-]"
},
"id2": {
"cas": "24203-36-9",
"name": "potassium ion",
"formula": "K",
"smiles": "[K+]"
},
"k_ij": 1.0
},
{
"id1": {
"cas": "16887-00-6",
"name": "chloride ion",
"formula": "Cl",
"smiles": "[Cl-]"
},
"id2": {
"cas": "24203-36-9",
"name": "potassium ion",
"formula": "K",
"smiles": "[K+]"
},
"k_ij": 0.064
},
{
"id1": {
"cas": "24959-67-9",
"name": "bromide ion",
"formula": "Br",
"smiles": "[Br-]"
},
"id2": {
"cas": "24203-36-9",
"name": "potassium ion",
"formula": "K",
"smiles": "[K+]"
},
"k_ij": -0.102
},
{
"id1": {
"cas": "20461-54-5",
"name": "iodide ion",
"formula": "I",
"smiles": "[I-]"
},
"id2": {
"cas": "24203-36-9",
"name": "potassium ion",
"formula": "K",
"smiles": "[K+]"
},
"k_ij": -0.312
},
{
"id1": {
"cas": "14797-55-8",
"name": "nitrate ion",
"formula": "NO3",
"smiles": "[N+](=O)([O-])[O-]"
},
"id2": {
"cas": "24203-36-9",
"name": "potassium ion",
"formula": "K",
"smiles": "[K+]"
},
"k_ij": -0.585
},
{
"id1": {
"cas": "24203-36-9",
"name": "potassium ion",
"formula": "K",
"smiles": "[K+]"
},
"id2": {
"cas": "14066-20-7",
"name": "dihydrogenphosphate ion",
"formula": "H2PO4",
"smiles": "OP(=O)(O)[O-]"
},
"k_ij": -0.018
},
{
"id1": {
"cas": "14280-30-9",
"name": "hydroxide",
"formula": "OH",
"smiles": "[OH-]"
},
"id2": {
"cas": "24203-36-9",
"name": "potassium ion",
"formula": "K",
"smiles": "[K+]"
},
"k_ij": 1.0
},
{
"id1": {
"cas": "24203-36-9",
"name": "potassium ion",
"formula": "K",
"smiles": "[K+]"
},
"id2": {
"cas": "3812-32-6",
"name": "carbonate",
"formula": "CO3",
"smiles": "O=C([O-])[O-]"
},
"k_ij": 1.0
},
{
"id1": {
"cas": "24203-36-9",
"name": "potassium ion",
"formula": "K",
"smiles": "[K+]"
},
"id2": {
"cas": "72-52-3",
"name": "hydrogen-carbonate",
"formula": "HCO3",
"smiles": "C(=O)(O)[O-]"
},
"k_ij": -0.476
},
{
"id1": {
"cas": "16984-48-8",
"name": "fluoride ion",
"formula": "F",
"smiles": "[F-]"
},
"id2": {
"cas": "18459-37-5",
"name": "cesium ion",
"formula": "Cs",
"smiles": "[Cs+]"
},
"k_ij": 1.0
},
{
"id1": {
"cas": "16887-00-6",
"name": "chloride ion",
"formula": "Cl",
"smiles": "[Cl-]"
},
"id2": {
"cas": "18459-37-5",
"name": "cesium ion",
"formula": "Cs",
"smiles": "[Cs+]"
},
"k_ij": -0.417
},
{
"id1": {
"cas": "24959-67-9",
"name": "bromide ion",
"formula": "Br",
"smiles": "[Br-]"
},
"id2": {
"cas": "18459-37-5",
"name": "cesium ion",
"formula": "Cs",
"smiles": "[Cs+]"
},
"k_ij": -0.67
},
{
"id1": {
"cas": "20461-54-5",
"name": "iodide ion",
"formula": "I",
"smiles": "[I-]"
},
"id2": {
"cas": "18459-37-5",
"name": "cesium ion",
"formula": "Cs",
"smiles": "[Cs+]"
},
"k_ij": -1.0
},
{
"id1": {
"cas": "14797-55-8",
"name": "nitrate ion",
"formula": "NO3",
"smiles": "[N+](=O)([O-])[O-]"
},
"id2": {
"cas": "18459-37-5",
"name": "cesium ion",
"formula": "Cs",
"smiles": "[Cs+]"
},
"k_ij": -0.855
},
{
"id1": {
"cas": "14280-30-9",
"name": "hydroxide",
"formula": "OH",
"smiles": "[OH-]"
},
"id2": {
"cas": "18459-37-5",
"name": "cesium ion",
"formula": "Cs",
"smiles": "[Cs+]"
},
"k_ij": 0.564
},
{
"id1": {
"cas": "16887-00-6",
"name": "chloride ion",
"formula": "Cl",
"smiles": "[Cl-]"
},
"id2": {
"cas": "14798-03-9",
"name": "ammonium ion",
"formula": "NH4",
"smiles": "[NH4+]"
},
"k_ij": -0.566
},
{
"id1": {
"cas": "24959-67-9",
"name": "bromide ion",
"formula": "Br",
"smiles": "[Br-]"
},
"id2": {
"cas": "14798-03-9",
"name": "ammonium ion",
"formula": "NH4",
"smiles": "[NH4+]"
},
"k_ij": -0.639
},
{
"id1": {
"cas": "20461-54-5",
"name": "iodide ion",
"formula": "I",
"smiles": "[I-]"
},
"id2": {
"cas": "14798-03-9",
"name": "ammonium ion",
"formula": "NH4",
"smiles": "[NH4+]"
},
"k_ij": -0.787
},
{
"id1": {
"cas": "14797-73-0",
"name": "perchlorate ion",
"formula": "ClO4",
"smiles": "[O-]Cl(=O)(=O)=O"
},
"id2": {
"cas": "14798-03-9",
"name": "ammonium ion",
"formula": "NH4",
"smiles": "[NH4+]"
},
"k_ij": -1.0
},
{
"id1": {
"cas": "14797-55-8",
"name": "nitrate ion",
"formula": "NO3",
"smiles": "[N+](=O)([O-])[O-]"
},
"id2": {
"cas": "14798-03-9",
"name": "ammonium ion",
"formula": "NH4",
"smiles": "[NH4+]"
},
"k_ij": -0.419
},
{
"id1": {
"cas": "14798-03-9",
"name": "ammonium ion",
"formula": "NH4",
"smiles": "[NH4+]"
},
"id2": {
"cas": "14066-20-7",
"name": "dihydrogenphosphate ion",
"formula": "H2PO4",
"smiles": "OP(=O)(O)[O-]"
},
"k_ij": -1.0
}
]