Quantitative Structure–Property Relationship (QSPR) Modeling of Normal Boiling Point Temperature and Composition of Binary Azeotropes

Abstract

Quantitative structure–property relationship (QSPR) modeling of normal boiling point temperature (Taz) and the composition (weight fraction, X1w) of 176 binary azeotropic mixtures was performed using ensemble multiple linear regression analysis and fragment descriptors implemented in ISIDA software. The models have been validated in external 5-fold cross-validations procedure and on an additional test set of 24 azeotropes. The prediction errors (3–4 K for Taz and 10–14 wt % for X1w) are comparable with the noise in experimental data. A simple empirical relationship linking Taz with boiling points of two molecular components of azeotrope has been suggested.