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

Farhad Gharagheizi (1) , Ali Eslamimanesh (2) , Amir H. Mohammadi (2) , Dominique Richon (2)

1 Saman Energy Giti Co.
2 CEP/Fontainebleau

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.

Mots clés: Genetic-Algorithm-Based Multivariate Linear Regression; Interfacial tension; Parachor; Predictive model; Quantitative Structure-Property Relationship; Surface tension; Linear regression; Organic compounds; Predictive control systems; Surface properties; Genetic algorithms

Domaines: Génie des procédés

Farhad Gharagheizi, Ali Eslamimanesh, Amir H. Mohammadi, Dominique Richon. QSPR approach for determination of parachor of non-electrolyte organic compounds. Chemical Engineering Science, 2011, 66 (13), pp.2959-2967. ⟨10.1016/j.ces.2011.03.039⟩. ⟨hal-00651379⟩