Correlation and Prediction of Phase Behavior of Organic Compounds in Ionic Liquids Using the Nonrandom Two-Liquid Segment Activity Coefficient Model

Room-temperature ionic liquids have shown great potential as media for reactions and separations. Information on how organic compounds interact with these ionic liquids is crucial in assessing their usefulness. Here, the nonrandom two-liquid segment activity coefficient (NRTL-SAC) model is used first to correlate values of infinite-dilution activity coefficients for organic compounds in ionic liquids and then to predict the phase behavior of various mixtures involving these ionic liquids. NRTL-SAC provides a robust, qualitative predictive model based on four molecular descriptors that are designed to capture molecular surface interaction characteristics: hydrophobicity, hydrophilicity, polarity, and solvation strength.