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PUBLICATIONS

Reparameterization of COSMO-SAC for Phase Equilibrium Properties Based on Critically Evaluated Data

Published

Author(s)

Yauheni Paulechka, Vladimir Diky, Andrei F. Kazakov, Kenneth G. Kroenlein, Michael D. Frenkel

Abstract

COSMO-SAC model was re-parameterized using the critically evaluated data generated by the NIST ThermoData Engine for vapor-liquid equilibria, excess enthalpies for binary mixtures, and activity coefficients of components of binary mixtures. The calculated -profile library contained 897 individual compounds. The temperature-dependent -profiles included contributions of up to 40 conformers or enantiomers of a molecule. Splitting of the H-bonding -profiles into OH- and non-OH-parts decreased the root-mean square deviation from the experimental data points by about 10 % compared to the model using one H-bonding parameter. The original UNIFAC model demonstrated comparable performance with the more advanced COSMO-SAC variation. The problems of evaluation of uncertainties for parameters of the model and the predicted values are discussed.
Citation
Journal of Chemical and Engineering Data
Pub Type
Journals

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Keywords

physicochemical properties of liquids, activity coefficients, predictive methods, COSMO
Chemistry, Theoretical chemistry and modeling, Flow metrology and rheology and Thermodynamics

Citation

Paulechka, Y. , Diky, V. , Kazakov, A. , Kroenlein, K. and Frenkel, M. (2015), Reparameterization of COSMO-SAC for Phase Equilibrium Properties Based on Critically Evaluated Data, Journal of Chemical and Engineering Data, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=918682 (Accessed October 16, 2025)

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Created September 25, 2015, Updated February 19, 2017
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