LFER correlations for the solubilising characterisation of room temperature ionic liquids containing trifluoromethanesulfonate and trifluoroacetate anions

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

“…Calculation of additional ion values at some later time would be difficult as there is no guarantee that the next regression analyses would find the same reference point. In accordance with the computational methodology that we recommended in our earlier papers [1][2][3] we have set the anion-specific equation coefficients of [(Tf) 2 N] -equal to zero. In many respects our fixed reference point is analogous to how the chemical potentials of the individual ions are determined.…”

“…Previously we have reported linear free energy relationship (LFER) correlations for the gasto-RTIL partition coefficients, K, for gas and organic vapors dissolved in RTILs [1][2][3] and for the partitioning of solutes between water and a RTIL, where P is the water-to-RTIL partition coefficient based on both the Abraham model (eqs 1 and 3) 4-10 and the Goss modified form of the Abraham model (eqs 2 and 4). [11][12][13][14][15][16] The independent variables in eqs 1-4 are solute descriptors as follows: E and S refer to the excess molar refraction in units of (cm 3 mol -1 )/10 and dipolarity/polarizability descriptors of the solute, respectively, A and B are measures of the solute hydrogen-bond acidity and basicity, V is the McGowan volume in units of (cm 3 mol -1 )/100 and L is the logarithm of the gasto-hexadecane partition coefficient at 298.15 K. The regression coefficients and constants are determined by regression analyses of the experimental data for the given partition process.…”

“…[1][2][3] Most of the experimental log K and log P values used in our regression analyses have come from gas solubilities and infinite dilution activity coefficients determined by gas-liquid chromatographic measurements. Solutes studied have typically been inert gases, diatomic gas molecules, linear and branched alcohols, linear and cyclic monoethers (plus 1,4-dioxane), alkanoates, chlorinated methanes, and a few small aldehydes and ketones.…”

Selection of Ionic Liquid Solvents for Chemical Separations Based on the Abraham Model

“…For notation purposes gas-to-liquid partition coefficients are denoted as K in the chapter, while condensed phase-to-condensed phase partition coefficients are referred to as P. Proctor et al, 2008;Sprunger et al, 2007b;Sprunger et al, 2008;Sprunger et al, 2009a,b,c;Sprunger et al, 2010;Abraham et al, 2009). Not all chemical separations take place at 298 K or even under isothermal conditions.…”

“…Published applications include the partitioning of solutes into organic and IL solvents both from the gas phase and from water Proctor et al, 2008;Sprunger et al, 2007b;Sprunger et al, 2008;Sprunger et al, 2009a,b,c;Sprunger et al, 2010;Abraham et al, 2009), partitioning of volatile organic compounds and drug molecules between human/rat blood and select body organs/tissues Abraham et al, 2007;Abraham et al, 2008), partitioning of solutes into humic acid (Mintz et al, 2008a), sorption of gases and organic solutes onto polydimethylsiloxane solidphase microextraction surfaces, (Sprunger et al, 2007c) and the distribution of solutes between water and sodium dodecyl sulfate (SDS) micelles (Sprunger et al, 2007a). The method relies on two linear free energy relationships (lfers), one for transfer processes occurring within condensed phases (Abraham, 1993a,b;Abraham et al, 2004):…”