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PUBLICATIONS

ThermoData Engine (TDE) Version 8.0 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions); NIST Standard Reference Database 103b

Published

Author(s)

Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Kenneth Kroenlein, Chris Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Eric Lemmon

Abstract

The ThermoData Engine is a software expert systems implementing the concept of dynamic data evaluation. This new release includes four important new features. (1) Implementation of the Peng-Robinson EOS for mixtures. (2) Evaluation of ideal-gas entropies for pure components based on experimental data (heat capacities, vapor pressures, phase transition properties), plus comparison with a static database included with TDE (Frenkel et al. compilation, 1994). (3) Implementation of a NIST parameterization of the "modified UNIFAC" for VLE predictions, and (4) New search tools to aid identification of structurally-related compounds (or mixture components) with specified experimental data available, which allows a compound or mixture search based on data availability for homologous series.
Citation
NIST Standard Reference Database 103b
Pub Type
Others

Keywords

dynamic data evaluation, thermodynamic properties, transport properties, critical evaluation, phase equilibrium, critically evaluated data, on-demand evaluation
Thermodynamics

Citation

Frenkel, M. , Chirico, R. , Diky, V. , Kroenlein, K. , Muzny, C. , Kazakov, A. , Magee, J. , Abdulagatov, I. and Lemmon, E. (2013), ThermoData Engine (TDE) Version 8.0 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions); NIST Standard Reference Database 103b, NIST Standard Reference Database 103b (Accessed October 8, 2025)

Issues

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Created December 30, 2013, Updated October 12, 2021
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