Prediction Methods

Normal Boiling TemperatureConstantinou-Gani (CG), Marrero-Pardillo (MP)GC2, 3
Normal Boiling TemperatureNRRC (Nannoolal, et al.), RiaziGC, n-alkane correlation27, 35
Critical TemperatureModified Joback (J), CG, MP, Wilson-Jasperson (WJ)GC1, 2, 3, 4
Critical TemperatureNIST/TRC QSPR method, TDE correlationQSPR, n-alkane correlation28, 36
Critical PressureNIST/TRC QSPR method, TDE correlationQSPR28, 36
Critical PressureJ, CG, MP, WJGC1, 2, 3, 4
Critical DensityJ, CG, MPGC1, 2, 3
Density (saturated liquid)Modified RackettCS6
Density (saturated liquid)RiedelCS14
Heat Capacity (ideal gas) Modified JobackCS1
Heat Capacity (sat'd liquid)Modified BondiCS7
2nd Virial CoefficientXiangCS8
3rd Virial CoefficientLiu-XiangCS13
Vapor PressureAmbrose-WaltonCS5
Viscosity (gas)LucasCS9
Viscosity (sat'd liquid)Sastri-RaoCombined10
Thermal Conductivity (gas)Chung-1984CS11
Thermal Conductivity (sat'd liquid)Chung-1984CS12
Intrinsic Entropy (Ideal gas)BensonGC7
Symmetry NumberNIST/TRC methodStructure-basedTDE-4
Enthalpy of Formation (Ideal gas)BensonGC7, NIST/TRC extensions

GC = Group Contribution method
CS = Corresponding States method QSPR = Quantitative Structure Property Relationship developed at NIST/TRC based on computed 3-dimensional structures Structure-based = The program uses locally stored 3-dimensional structures to determine the symmetry number. This symmetry number includes the contributions from the molecule, as a whole, and internal rotations. Symmetries of structural elements are consistent with those of the groups used in estimation of the intrinsic entropies. The symmetry number is included in the TDE text output.