Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9588814 | Journal of Molecular Liquids | 2005 | 10 Pages |
Abstract
The Abraham general solvation model is used to calculate the numerical values of the solute descriptors for 3-nitrobenzoic acid from experimental solubilities in organic solvents. The mathematical correlations take the form oflog(CS/CW)=c+rR2+sÏ2H+aΣα2H+bΣβ2H+vVxlog(CS/CG)=c+rR2+sÏ2H+aΣα2H+bΣβ2H+lâ¢logL(16)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; Σα2H and Σβ2H are measures of the solute hydrogen-bond acidity and hydrogen-bond basicity; Ï2H 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 0.9900 and calculate Vx as 1.1059, and then solve a total of 48 equations to yield Ï2H=1.1800, Σα2H=0.7300, Σβ2H=0.5200 and log L(16)=5.6011. These descriptors reproduce the experimental data with a standard deviation of only 0.082 log units.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Amanda K. Charlton, Charlisa R. Daniels, Rhiannon M. Wold, Eric Pustejovsky, William E. Jr., Michael H. Abraham,