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

A.L. Revelli (1) , F. Mutelet (1) , J.N. Jaubert (1)

1 LRGP - Laboratoire Réactions et Génie des Procédés

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. © 2010 American Chemical Society.

Mots clés: Abraham solvation model; Functionalized; Group contribution method; Linear solvation energy relationships; Partition coefficient Engineering controlled terms: Hydrocarbons; Ionization of liquids; Ions; Partitions (building); Solvation Engineering main heading: Ionic liquids

Domaines: Génie des procédés

A.L. Revelli, F. Mutelet, J.N. Jaubert. 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. Industrial and engineering chemistry research, 2010, 49 (8), pp.3883-3892. ⟨10.1021/ie901776z⟩. ⟨hal-00489865⟩