Mass distribution descriptors in modelling of sorption properties

Abstract

1Al-Farabi Kazakh National University, Almaty, Kazakhstan 2Kazakh-British Technical University, Almaty, Kazakhstan *E-mail: akyl.s.tulegenov@gmail.com The objective of present work is to construct structure-property models for the prediction of applied thermochemical properties of polyatomic molecules based on the mass distribution descriptors. The performance of the model was assessed based on the values of coefficients of determination and root mean square deviations. The results were compared with existing literature values, and it was observed that the mass distribution descriptors not relying on quantum-chemical information exhibit a similar performance compared to quantum-chemical QSPR models and can at least form the reliable foundation for the construction of the quantitative structure-property models. Conclusions were made about the possible applicability of the model.