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Article Dans Une Revue Chemical Engineering Science Année : 2011

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

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Ali Eslamimanesh
  • Fonction : Auteur
  • PersonId : 915940
Amir H. Mohammadi
  • Fonction : Auteur
  • PersonId : 915863
Dominique Richon
  • Fonction : Auteur
  • PersonId : 915941

Résumé

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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Dates et versions

hal-00651379 , version 1 (13-12-2011)

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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, 2011, 66 (13), pp.2959-2967. ⟨10.1016/j.ces.2011.03.039⟩. ⟨hal-00651379⟩
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