| 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 (2010) |
| Auteurs : | Anne-Laure Revelli, Auteur ; Fabrice Mutelet, Auteur ; Jaubert, Jean-Noël, Auteur |
| Type de document : | Article : texte imprimé |
| Dans : | Industrial & engineering chemistry research (Vol. 49 N° 8, Avril 2010) |
| Article en page(s) : | pp. 3883–3892 |
| Note générale : | Industrial Chemistry |
| Langues : | Anglais |
| Tags : | 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 |
