QSPR modeling of critical properties of organic binary mixtures

QSPR modeling of critical properties of organic binary mixtures

QSPR models for the critical temperatures, critical volumes, and critical pressures of binary organic mixtures are given. The binary organic mixtures have been described in terms of the mixture modification of simplex representation of molecular structure. The accuracy of the obtained models is comp...

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Veröffentlicht in:Russian journal of organic chemistry 2016, Vol.52 (1), p.5-10
Hauptverfasser: Mokshyna, E. G., Polishchuk, P. G., Nedostup, V. I., Kuz’min, V. E.
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Organic Chemistry
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container_title Russian journal of organic chemistry
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creator Mokshyna, E. G.
Polishchuk, P. G.
Nedostup, V. I.
Kuz’min, V. E.
description QSPR models for the critical temperatures, critical volumes, and critical pressures of binary organic mixtures are given. The binary organic mixtures have been described in terms of the mixture modification of simplex representation of molecular structure. The accuracy of the obtained models is comparable to the recommended one, the mean error ranging from 6.8 to 14.6%. The models imply that electronic polarizability is the most important factor for the critical volume and that the critical temperature and critical pressure are determined primarily by van der Waals and electrostatic interactions.
doi_str_mv 10.1134/S1070428016010024
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Organic Chemistry
title QSPR modeling of critical properties of organic binary mixtures
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