Abstract
The Abraham general solvation model is used to calculate the numerical values of the solute descriptors for 2-methylbenzoic acid from experimental solubilities in organic solvents. The mathematical correlations take the form of where CS and CW refer to the solute solubility in the organic solvent and water, respectively, CG is a gas phase concentration, R 2 is the solute excess molar refraction, Vx is McGowan volume of the solute, are measures of the solute hydrogen-bond acidity and hydrogen-bond basicity, denotes the solute dipolarity/polarizability descriptor and L (16) is the solute gas phase dimensionless Ostwald partition coefficient into hexadecane at 298 K. The remaining symbols in the above expressions are known solvent coefficients, which have been determined previously for a large number of gas/solvent and water/solvent systems. We estimate R 2 as 0.7300 and calculate Vx as 1.0726, and then solve a total of 47 equations to yield = 0.8400, = 0.4200, = 0.4400 and log L (16) = 4.6770. These descriptors reproduce the observed log(C S /C W ) and log(C S /C G ) values with a standard deviation of only 0.076 log units.
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