Characterization of Room‐Temperature Ionic Liquids by the Abraham Model with Cation‐Specific and Anion‐Specific Equation Coefficients.

Abstract

Gas-to-RTIL (room-temperature ionic liquid) partition coefficients have been compiled for 592 different solute-RTIL combinations. These partition coefficients were converted into water-to-RTIL partition coefficients using the corresponding gas-to-water partition coefficients. Both sets of partition coefficients were analyzed using the Abraham solvation parameter model with cation-specific and anion-specific equation coefficients. The derived equations correlated the experimental gas-to-RTIL and water-to-RTIL partition coefficient data to within 0.10 and 0.14 log units, respectively. The 8 sets of calculated cation-specific equation coefficients and 4 sets of calculated anion-specific equation coefficients can be combined to yield expressions capable of predicting the partition coefficients of solutes in 32 different RTILs.

Linear Free Energy Relationship Correlations for Room Temperature Ionic Liquids: Revised Cation-Specific and Anion-Specific Equation Coefficients for Predictive Applications Covering a Much Larger Area of Chemical Space

“…Past studies 1,2 have shown that very little loss in predictive ability results from splitting the equation coefficients into separate anion-specific and cation-specific contributions. The computation methodology that we employ of separating the equation coefficients into cation-specific and anion-specific equation coefficients can be applied in principle to other quantitative structure activity relationship (QSAR) and linear free energy relationship (LFER) models.…”

Study of Ether-, Alcohol-, or Cyano-Functionalized Ionic Liquids Using Inverse Gas Chromatography

“…Acree and co-workers reported mathematical correlations based on the general Abraham solvation parameter model for the gas-to-solvent, K L , and water-to-solvent, P, partition coefficients. [37][38][39] Sprunger et al [40][41][42] modified the Abraham solvation parameter model as follows:…”

Interactions between Organic Compounds and Ionic Liquids. Selectivity and Capacity Characteristics of Ionic Liquids

“…Recently, (Sprunger et al, 2007;Sprunger et al, 2008;Sprunger et al, 2009a;Sprunger et al, 2009b) modified the Abraham solvation parameter model:…”

“…The experimental data used to calculate Abraham's model ion-specific equation coefficients were taken from the collection of (Sprunger et al, 2007;Sprunger et al, 2008;Sprunger et al, 2009a;Sprunger et al, 2009b) and were updated with recent data (Revelli et al, 2010a). A total of 1450 gas-liquid partition coefficients and 1410 water-to-liquid partition coefficients were used for the calculation.…”