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In order to complement existing experimental data sets, the ThermoData Engine software, underlying most of the property values given here, implements a series of property estimation techniques. This approach allows for filling of data "gaps", detection of anomalous values from the literature, and a more complete representation of a compound's thermophysical properties.
| Property | Method | Type | References |
|---|---|---|---|
| Normal Boiling Point | Constantinou-Gani | GC | 12 |
| Marrero-Pardillo | GC | 13 | |
| Critical Temperature | Modified Joback | GC | 11 |
| Constantinou-Gani | GC | 12 | |
| Marrero-Pardillo | GC | 13 | |
| Wilson-Jasperson | GC | 14 | |
| NIST/TRC QSPR method | QSPR | 25 | |
| Critical Pressure | Modified Joback | GC | 11 |
| Constantinou-Gani | GC | 12 | |
| Marrero-Pardillo | GC | 13 | |
| Wilson-Jasperson | GC | 14 | |
| NIST/TRC QSPR method | QSPR | 25 | |
| Critical Density | Modified Joback | GC | 11 |
| Constantinou-Gani | GC | 12 | |
| Marrero-Pardillo | GC | 13 | |
| Density (saturated liquid) | Modified Rackett | CS | 16 |
| Riedel | CS | 23, 24 | |
| Heat Capacity (ideal gas) | Modified Joback | CS | 11 |
| Heat Capacity (sat'd liquid) | Modified Bondi | CS | 17 |
| 2nd Virial Coefficient | Xiang | CS | 18 |
| 3nd Virial Coefficient | Liu-Xiang | CS | 22 |
| Vapor Pressure | Ambrose-Walton | CS | 15 |
| Viscosity (gas) | Lucas | CS | 17 |
| Viscosity (sat'd liquid) | Sastri-Rao | Combined | 19 |
| Thermal Conductivity (gas) | Chung-1984 | CS | 20 |
| Thermal Conductivity (sat'd liquid) | Chung-1984 | CS | 21 |
| Intrinsic Entropy (Ideal gas) | Benson | GC | 17 |
| Enthalpy of Formation (Ideal gas) | Benson | GC | 17, 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
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| TDE-SOURCE Archive of Experimental Property Data | Uncertainties |
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