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Predictive QSPR Modelling for the Second Virial Coefficient of the Pure Organic Compounds
Author(s) -
Mokshyna E.,
Polishchuk P. G.,
Nedostup V. I.,
Kuzmin V. E.
Publication year - 2015
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201400081
Subject(s) - virial coefficient , quantitative structure–activity relationship , thermodynamics , chemistry , intermolecular force , work (physics) , computational chemistry , statistical physics , organic chemistry , molecule , stereochemistry , physics
In this article we developed a system of the predictive models for the second virial coefficients of the pure compounds. Second virial coefficient is the property derived from the virial equation of state, and is of particular interest as it describes pair intermolecular interactions. The two‐layer QSPR models were developed, which exploited the well‐known physical equations and allowed us to include this information into traditional QSPR methodology. This shows some new perspectives for work with temperature‐dependent properties. It was shown that 2D descriptors can be successfully used for modeling of complex thermodynamic properties like virial coefficients.