QSPR-Modeling for the Second Virial Cross-Coefficients of Binary Organic Mixtures
Olena Mokshyna, Павел Геннадьевич Полищук, В. И. Недоступ, V. Е. Kuz’min · International Journal of Quantitative Structure-Property Relationships · 2016
The second virial cross-coefficient is an important characteristic of the pair intermolecular interactions that describes solely the heterogeneous interactions. In the current study, the authors made the first attempt to develop rigorous QSPR models for analysis and prediction of the second virial cross-coefficient. Novel descriptors to describe pair intermolecular interactions were implemented. Statistical characteristics of the obtained models showed high performance. Prediction errors are comparable to the errors of data. Theoretically predicted values of the second virial cross-coefficient may be used to derive PVT-properties of mixtures at the different temperatures as well as to calculate intermolecular pair potential.