Home >> Physics and Chemistry of Liquids, Volume 42, Number 3

Thermochemical behavior of dissolved Carboxylic Acid solutes: Part 3 - Mathematical Correlation of 2-Methylbenzoic acid solubilities with the Abraham Solvation Parameter Model

Authors: Rodrick Coaxum1; Kaci R. Hoover1; Eric Pustejovsky1; Dawn M. Stovall1; William E. Acree1; Michael H. Abraham2

Source: Physics and Chemistry of Liquids, Volume 42, Number 3, June 2004 , pp. 313-322(10)

Publisher: Taylor and Francis Ltd

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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, R2 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 R2 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(CS/CW) and log(CS/CG) values with a standard deviation of only 0.076 log units.

Keywords: 2-Methylbenzoic acid solubilities; Alcohol solvents; Partition coefficients; Molecular solute descriptors

Document Type: Research article

DOI: http://dx.doi.org/10.1080/00319100410001658768

Affiliations: 1: Department of Chemistry P.O. Box 305070 University of North Texas Denton TX 76203-5070 USA 2: Department of Chemistry University College London 20 Gordon Street London WC1H 0AJ UK

Publication date: 2004-06-01

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