Prediction of Partition Coefficients of Organic Compounds in Ionic Liquids: Use of a Linear Solvation Energy Relationship with Parameters Calculated through a Group ContributionMethod

ABSTRACT: A temperature-dependent linear solvation energy relationship (LSER) is proposed for estimating the gas-to-ionic liquid partition coefficients. The model calculates the LSER parameters using a group contribution method. Large sets of partition coefficients were analyzed using the Abraham solvation parameter 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 coefficient data to within 0.13 log units. The 21 group parameters are used to predict the partition coefficients of solutes in alkyl or functionalized ionic liquids with good accuracy. Ionic liquids (IL) have been widely promoted as interesting substitutes for traditional industrial solvents such as volatile organic compounds. Much of the interest in ionic liquids is based on their physicochemical properties: good thermal stabi