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Prediction of partition coefficients of organic compounds in Ionic liquids / Anne-Laure Revelli in Industrial & engineering chemistry research, Vol. 49 N° 8 (Avril 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 8 (Avril 2010) . - pp. 3883–3892 Titre : Prediction of partition coefficients of organic compounds in Ionic liquids : use of a linear solvation energy relationship with parameters calculated through a group contribution method Type de document : texte imprimé Auteurs : Anne-Laure Revelli, Auteur ; Fabrice Mutelet, Auteur ; Jaubert, Jean-Noël, Auteur Année de publication : 2010 Article en page(s) : pp. 3883–3892 Note générale : Industrial Chemistry Langues : Anglais (eng) Mots-clés : PredictionOrganic  Compounds  CoLiquids  Energy  Relationship Résumé : A group contribution method is proposed to determine linear solvation energy relationship parameters (GC-LSER) in view of estimating the gas-to-ionic liquid partition coefficients and water-to-ionic liquid partition coefficients. Large sets of partition coefficients were analyzed using the Abraham solvation model to determine the contributions of 21 groups: 12 groups characterizing the cations and 9 groups for the anions. The derived equations correlate the experimental gas-to-ionic liquid and water-to-ionic liquid partition coefficient data to within 0.15 and 0.17 log units, respectively. The 21 group-parameters can be used to predict the partition coefficients of solutes in alkyl or functionalized ionic liquids with a good accuracy. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901776z [article] Prediction of partition coefficients of organic compounds in Ionic liquids : use of a linear solvation energy relationship with parameters calculated through a group contribution method [texte imprimé] / Anne-Laure Revelli, Auteur ; Fabrice Mutelet, Auteur ; Jaubert, Jean-Noël, Auteur . - 2010 . - pp. 3883–3892. Industrial Chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 8 (Avril 2010) . - pp. 3883–3892 Mots-clés : PredictionOrganic  Compounds  CoLiquids  Energy  Relationship Résumé : A group contribution method is proposed to determine linear solvation energy relationship parameters (GC-LSER) in view of estimating the gas-to-ionic liquid partition coefficients and water-to-ionic liquid partition coefficients. Large sets of partition coefficients were analyzed using the Abraham solvation model to determine the contributions of 21 groups: 12 groups characterizing the cations and 9 groups for the anions. The derived equations correlate the experimental gas-to-ionic liquid and water-to-ionic liquid partition coefficient data to within 0.15 and 0.17 log units, respectively. The 21 group-parameters can be used to predict the partition coefficients of solutes in alkyl or functionalized ionic liquids with a good accuracy. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901776z