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

Farhad Gharagheizi 1 Ali Eslamimanesh 2 Amir H. Mohammadi 2 Dominique Richon 2 
2 CEP/Fontainebleau
CEP - Centre Énergétique et Procédés
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.
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Submitted on : Tuesday, December 13, 2011 - 2:47:37 PM
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Farhad Gharagheizi, Ali Eslamimanesh, Amir H. Mohammadi, Dominique Richon. QSPR approach for determination of parachor of non-electrolyte organic compounds. Chemical Engineering Science, Elsevier, 2011, 66 (13), pp.2959-2967. ⟨10.1016/j.ces.2011.03.039⟩. ⟨hal-00651379⟩



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