Damini Grover

Determination of Abraham model solute descriptors for isophthalic acid from experimental solubility data in organic solvents at 298 K

ABSTRACT Experimental solubilities have been measured for isophthalic acid dissolved in eleven primary alcohol, three secondary alcohol and three alkoxyalcohol solvents at 298 K. Results of the experimental measurements, combined with published solubility data for isophthalic acid in ethyl acetate, acetic acid, acetophenone, acetone, cyclohexanone, propyl acetate, N-methyl-2-pyrrolidone and tetrahydrofuran, were used to determine the Abraham model solute descriptors for isophthalic acid. The calculated solute descriptors described the measured solubility data to within an overall average standard deviation of 0.15 log units.

Abraham model enthalpy of solvation correlations for solutes dissolved in dimethyl carbonate and diethyl carbonate

Experimental data have been compiled from the published chemical and engineering literature on the enthalpies of solvation for 80 different inorganic gases and organic vapours in diethyl carbonate and for 57 different gaseous compounds in dimethyl carbonate. The compiled data are used to derive mathematical correlations based on the Abraham solvation parameter model. The derived expressions describe the experimental solvation enthalpies in diethyl carbonate and dimethyl carbonate to within standard deviations of 2.1 and 2.7 kJ mol−1, respectively.

Abraham model enthalpy of solvation correlations for solutes dissolved in 1-alkanol solvents (C4–C6)

Experimental data have been compiled from the published literature pertaining to enthalpies of solvation of inorganic gases and organic solutes dissolved in 1-butanol, 1-pentanol and 1-hexanol at 298 K. It is shown that the Abraham model can be used to satisfactorily correlate the measured enthalpies of solvation in 1-butanol, 1-pentanol and 1-hexanol to within standard deviations of 2.86 kJ/mole for 131 data points, 2.67 kJ/mole for 92 data points and 2.89 kJ/mole for 84 data points, respectively. The derived equations were validated by training set and test set analyses.

Development of Abraham model expressions for predicting the enthalpies of solvation of solutes dissolved in acetic acid

ABSTRACT Experimental data have been compiled from the published chemical and engineering literature on the enthalpies of solvation for 92 different inorganic gases and organic vapours in acetic acid. The compiled data are used to derive mathematical correlations based on the Abraham solvation parameter model. The derived expressions describe the experimental solvation enthalpies in acetic acid to within a standard deviation (SD) of 2.2 kJ mol−1. Principal Component Analysis (PCA) on the five equation coefficients from a derived Abraham model correlation shows that acetic acid does not resemble hydroxylic solvents in terms of enthalpic interactions, but is more akin to moderately polar solvents such as ethyl acetate or acetone.