QSPR approach for determination of parachor of non-electrolyte organic compounds

Abstract

In this work, the Quantitative Structure–Property Relationship (QSPR) method is applied to represent/predict the parachor of pure non-electrolyte organic compounds. A Genetic-Algorithm-based Multivariate Linear Regression (GA-MLR) is used to select the most statistically effective molecular descriptors for evaluating this property. To propose a predictive model, 227 pure non-electrolyte organic compounds are investigated. 2.8% absolute average deviation for the represented/predicted parachors of investigated compounds is found from the corresponding experimental values.