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2,2-dimethyl-1-propanol.json
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{
"LibraryIndex": {
"name": "Index",
"value": [
1113.0
]
},
"CompoundID": {
"name": "Name",
"value": [
"2,2-dimethyl-1-propanol"
]
},
"StructureFormula": {
"name": "Structure",
"value": [
"(CH3)3CCH2OH"
]
},
"Family": {
"name": "Family",
"value": [
46.0
]
},
"CriticalTemperature": {
"name": "Critical temperature",
"units": "K",
"value": [
552.7
]
},
"CriticalPressure": {
"name": "Critical pressure",
"units": "Pa",
"value": [
4078000.0
]
},
"CriticalVolume": {
"name": "Critical volume",
"units": "m3/kmol",
"value": [
0.327
]
},
"CriticalCompressibility": {
"name": "Critical compressibility factor",
"units": "_",
"value": [
0.29
]
},
"NormalBoilingPointTemperature": {
"name": "Normal boiling point",
"units": "K",
"value": [
386.25
]
},
"NormalMeltingPointTemperature": {
"name": "Melting point",
"units": "K",
"value": [
328.15
]
},
"TriplePointTemperature": {
"name": "Triple point temperature",
"units": "K",
"value": [
328.15
]
},
"TriplePointPressure": {
"name": "Triple point pressure",
"units": "Pa",
"value": [
8050.0
]
},
"MolecularWeight": {
"name": "Molecular weight",
"units": "kg/kmol",
"value": [
88.14818
]
},
"LiquidVolumeAtNormalBoilingPoint": {
"name": "Liquid molar volume at normal boiling point",
"units": "m3/kmol",
"value": [
0.1255
]
},
"AcentricityFactor": {
"name": "Acentric factor",
"units": "_",
"value": [
0.595013
]
},
"RadiusOfGyration": {
"name": "Radius of gyration",
"units": "m",
"value": [
3.388e-10
]
},
"SolubilityParameter": {
"name": "Solubility parameter",
"units": "J0.5/m1.5",
"value": [
19040.0
]
},
"DipoleMoment": {
"name": "Dipole moment",
"units": "Coulomb.m",
"value": [
5.47e-30
]
},
"VanDerWaalsVolume": {
"name": "Van der Waals volume",
"units": "m3/kmol",
"value": [
0.06261
]
},
"VanDerWaalsArea": {
"name": "Van der Waals area",
"units": "m2/kmol",
"value": [
917000000.0
]
},
"HeatOfFormation": {
"name": "IG heat of formation",
"units": "J/kmol",
"value": [
-302100000.0
]
},
"GibbsEnergyOfFormation": {
"name": "IG Gibbs energy of formation",
"units": "J/kmol",
"value": [
-140000000.0
]
},
"AbsEntropy": {
"name": "IG absolute entropy",
"units": "J/kmol/K",
"value": [
370000.0
]
},
"HeatOfFusionAtMeltingPoint": {
"name": "Heat of fusion at melting point",
"units": "J/kmol",
"value": [
3500000.0
]
},
"MatthiasCopemanC1": {
"name": "Mathias-Copeman C1",
"units": "_",
"value": [
1.1247
]
},
"HeatOfCombustion": {
"name": "Standard net heat of combustion LHV",
"units": "J/kmol",
"value": [
-3061000000.0
]
},
"SolidDensity": {
"name": "Solid density",
"units": "kmol/m3",
"eqno": {
"value": "2"
},
"A": {
"value": "9.9642"
},
"B": {
"value": "-0.0024076"
},
"C": {
"value": "0"
},
"D": {
"value": "0"
},
"E": {
"value": "0"
},
"Tmin": {
"units": "K",
"value": "242.1"
},
"Tmax": {
"units": "K",
"value": "328.15"
}
},
"LiquidDensity": {
"name": "Liquid density",
"units": "kmol/m3",
"eqno": {
"value": "105"
},
"A": {
"value": "0.88741"
},
"B": {
"value": "0.29"
},
"C": {
"value": "552.7"
},
"D": {
"value": "0.28571"
},
"Tmin": {
"units": "K",
"value": "328.15"
},
"Tmax": {
"units": "K",
"value": "552.7"
}
},
"VaporPressure": {
"name": "Vapour pressure",
"units": "Pa",
"eqno": {
"value": "101"
},
"A": {
"value": "192.4683"
},
"B": {
"value": "-12413.62"
},
"C": {
"value": "-25.59931"
},
"D": {
"value": "0.0000246643"
},
"E": {
"value": "2"
},
"Tmin": {
"units": "K",
"value": "298.15"
},
"Tmax": {
"units": "K",
"value": "552.7"
}
},
"HeatOfVaporization": {
"name": "Heat of vaporization",
"units": "J/kmol",
"eqno": {
"value": "106"
},
"A": {
"value": "4.5224E+07"
},
"B": {
"value": "-1.2435"
},
"C": {
"value": "2.138"
},
"D": {
"value": "0.13988"
},
"E": {
"value": "-0.73989"
},
"Tmin": {
"units": "K",
"value": "274.2"
},
"Tmax": {
"units": "K",
"value": "552.7"
}
},
"SolidHeatCapacityCp": {
"name": "Solid heat capacity",
"units": "J/kmol/K",
"eqno": {
"value": "100"
},
"A": {
"value": "2.6373E+07"
},
"B": {
"value": "-380330"
},
"C": {
"value": "2052.3"
},
"D": {
"value": "-4.8887"
},
"E": {
"value": "0.004351"
},
"Tmin": {
"units": "K",
"value": "242.1"
},
"Tmax": {
"units": "K",
"value": "328.15"
}
},
"LiquidHeatCapacityCp": {
"name": "Liquid heat capacity",
"units": "J/kmol/K",
"eqno": {
"value": "16"
},
"A": {
"value": "124850"
},
"B": {
"value": "368.96"
},
"C": {
"value": "4.9094"
},
"D": {
"value": "0.027472"
},
"E": {
"value": "-0.00002893"
},
"Tmin": {
"units": "K",
"value": "294.4"
},
"Tmax": {
"units": "K",
"value": "386.25"
}
},
"IdealGasHeatCapacityCp": {
"name": "Ideal gas heat capacity",
"units": "J/kmol/K",
"eqno": {
"value": "16"
},
"A": {
"value": "72294.67"
},
"B": {
"value": "-550.0374"
},
"C": {
"value": "12.86817"
},
"D": {
"value": "0.000039202"
},
"E": {
"value": "-1.255351E-08"
},
"Tmin": {
"units": "K",
"value": "100"
},
"Tmax": {
"units": "K",
"value": "1500"
}
},
"SecondVirialCoefficient": {
"name": "Second virial coefficient",
"units": "m3/kmol",
"eqno": {
"value": "104"
},
"A": {
"value": "0.22295"
},
"B": {
"value": "-222.2"
},
"C": {
"value": "-30.28"
},
"D": {
"value": "12264"
},
"E": {
"value": "-130500"
},
"Tmin": {
"units": "K",
"value": "276.35"
},
"Tmax": {
"units": "K",
"value": "1500"
}
},
"LiquidViscosity": {
"name": "Liquid viscosity",
"units": "Pa.s",
"eqno": {
"value": "101"
},
"A": {
"value": "-12.693"
},
"B": {
"value": "3446.8"
},
"C": {
"value": "-0.71456"
},
"D": {
"value": "0.0000011322"
},
"E": {
"value": "2"
},
"Tmin": {
"units": "K",
"value": "328.15"
},
"Tmax": {
"units": "K",
"value": "386.25"
}
},
"VaporViscosity": {
"name": "Vapour viscosity",
"units": "Pa.s",
"eqno": {
"value": "102"
},
"A": {
"value": "0.000021696"
},
"B": {
"value": "0.15612"
},
"C": {
"value": "1926.2"
},
"D": {
"value": "5137.4"
},
"Tmin": {
"units": "K",
"value": "328.15"
},
"Tmax": {
"units": "K",
"value": "1000"
}
},
"LiquidThermalConductivity": {
"name": "Liquid thermal conductivity",
"units": "W/m/K",
"eqno": {
"value": "16"
},
"A": {
"value": "-0.11602"
},
"B": {
"value": "10.416"
},
"C": {
"value": "-1.227"
},
"D": {
"value": "-0.00033355"
},
"E": {
"value": "-0.00000113"
},
"Tmin": {
"units": "K",
"value": "165"
},
"Tmax": {
"units": "K",
"value": "435"
}
},
"VaporThermalConductivity": {
"name": "Vapour thermal conductivity",
"units": "W/m/K",
"eqno": {
"value": "102"
},
"A": {
"value": "1.2842E-07"
},
"B": {
"value": "1.9773"
},
"C": {
"value": "-61.933"
},
"D": {
"value": "2946"
},
"Tmin": {
"units": "K",
"value": "274"
},
"Tmax": {
"units": "K",
"value": "1000"
}
},
"SurfaceTension": {
"name": "Surface tension",
"units": "N/m",
"eqno": {
"value": "16"
},
"A": {
"value": "-0.0041579"
},
"B": {
"value": "905.49"
},
"C": {
"value": "-11.129"
},
"D": {
"value": "0.02249"
},
"E": {
"value": "-0.000027579"
},
"Tmin": {
"units": "K",
"value": "327.15"
},
"Tmax": {
"units": "K",
"value": "552.7"
}
},
"RPPHeatCapacityCp": {
"name": "Ideal gas heat capacity (RPP)",
"units": "J/kmol/K",
"eqno": {
"value": "4"
},
"A": {
"value": "56025"
},
"B": {
"value": "298.25"
},
"C": {
"value": "-0.0082083"
},
"D": {
"value": "-0.000042003"
},
"Tmin": {
"units": "K",
"value": "100"
},
"Tmax": {
"units": "K",
"value": "1500"
}
},
"RelativeStaticPermittivity": {
"name": "Relative static permittivity",
"units": "_",
"eqno": {
"value": "120"
},
"A": {
"value": "-5.2"
},
"B": {
"value": "-4175"
},
"C": {
"value": "-25.05"
},
"Tmin": {
"units": "K",
"value": "280"
},
"Tmax": {
"units": "K",
"value": "450"
}
},
"AntoineVaporPressure": {
"name": "Antoine",
"units": "Pa",
"eqno": {
"value": "10"
},
"A": {
"value": "21.192"
},
"B": {
"value": "2694.4"
},
"C": {
"value": "-107.63"
},
"Tmin": {
"units": "K",
"value": "333.15"
},
"Tmax": {
"units": "K",
"value": "490.57"
}
},
"LiquidViscosityRPS": {
"name": "Liquid viscosity (RPS)",
"units": "Pa.s",
"eqno": {
"value": "12"
},
"A": {
"value": "3.1165"
},
"B": {
"value": "-0.028526"
},
"Tmin": {
"units": "K",
"value": "328.15"
},
"Tmax": {
"units": "K",
"value": "386.25"
}
},
"COSTALDVolume": {
"name": "COSTLD characteristic volume (V*)",
"units": "m3/kmol",
"value": [
0.335173
]
},
"DiameterLJ": {
"name": "Lennard Jones diameter",
"units": "m",
"value": [
5.678278e-10
]
},
"EnergyLJ": {
"name": "Lennard Jones energy",
"units": "K",
"value": [
418.8277
]
},
"RacketParameter": {
"name": "Rackett parameter",
"units": "_",
"value": [
0.29
]
},
"FullerVolume": {
"name": "Fuller et al. diffusion volume",
"units": "_",
"value": [
113.33
]
},
"MatthiasCopemanC2": {
"name": "Mathias-Copeman C2",
"units": "_",
"value": [
2.4275
]
},
"Parachor": {
"name": "Parachor",
"units": "kg0.25.m3/s0.5/kmol",
"value": [
0.0437982
]
},
"SpecificGravity": {
"name": "Specific gravity",
"units": "_",
"value": [
0.735646
]
},
"Charge": {
"name": "Charge",
"units": "_",
"value": [
0.0
]
},
"CostaldAcentricFactor": {
"name": "SRK acentric factor",
"units": "_",
"value": [
0.595013
]
},
"WilsonVolume": {
"name": "Wilson volume",
"units": "m3/kmol",
"value": [
0.1255
]
},
"UniquacR": {
"name": "UNIQUAC r",
"units": "_",
"value": [
4.5972
]
},
"UniquacQ": {
"name": "UNIQUAC q",
"units": "_",
"value": [
4.284
]
},
"MatthiasCopemanC3": {
"name": "Mathias-Copeman C3",
"units": "_",
"value": [
-4.9571
]
},
"ChaoSeaderAcentricFactor": {
"name": "Chao-Seader acentric factor",
"units": "_",
"value": [
0.595013
]
},
"ChaoSeaderSolubilityParameter": {
"name": "Chao-Seader solubility parameter",
"units": "J0.5/m1.5",
"value": [
19040.0
]
},
"ChaoSeaderLiquidVolume": {
"name": "Chao-Seader liquid volume",
"units": "m3/kmol",
"value": [
0.1255
]
},
"UnifacVLE": {
"name": "UNIFAC",
"group": [
{
"id": "1",
"value": "3"
},
{
"id": "2",
"value": "1"
},
{
"id": "4",
"value": "1"
},
{
"id": "15",
"value": "1"
}
]
},
"UnifacLLE": {
"name": "UNIFAC-LLE",
"group": [
{
"id": "1",
"value": "3"
},
{
"id": "2",
"value": "1"
},
{
"id": "4",
"value": "1"
},
{
"id": "14",
"value": "1"
}
]
},
"Asog": {
"name": "ASOG",
"group": [
{
"id": "1",
"value": "3"
},
{
"id": "2",
"value": "1"
},
{
"id": "4",
"value": "1"
},
{
"id": "15",
"value": "1"
}
]
},
"GCmethod": {
"name": "PPR78",
"group": [
{
"id": "1",
"value": "3"
},
{
"id": "2",
"value": "1"
},
{
"id": "4",
"value": "1"
},
{
"id": "41",
"value": "1"
}
]
},
"Umr": {
"name": "UMR",
"group": [
{
"id": "1",
"value": "3"
},
{
"id": "2",
"value": "1"
},
{
"id": "4",
"value": "1"
},
{
"id": "15",
"value": "1"
}
]
},
"ModifiedUnifac": {
"name": "Modified UNIFAC",
"group": [
{
"id": "1",
"value": "3"
},
{
"id": "2",
"value": "1"
},
{
"id": "4",
"value": "1"
},
{
"id": "14",
"value": "1"
}
]
},
"CAS": {
"name": "CAS number",
"value": [
"75-84-3"
]
},
"Smiles": {
"name": "SMILES",
"value": [
"OCC(C)(C)C"
]
}
}