Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

ABSTRACT

The Abraham solvation parameter model is used to calculate the numerical values of the solute descriptors for 9-fluorenone, thianthrene and xanthene from experimental solubilities in organic solvents. The mathematical correlations take the form of log? CS CW ? = c + eE + sS + aA + bB + vV log?CS CG ? = c + eE + sS + aA + bB + lL where CS and CW refer to the solute solubility in the organic solvent andwater, respectively, CG the gas phase concentration, E the solute excess molar refraction, V the McGowan volume of the solute, A and B the measures of the solute hydrogen-bond acidity and hydrogen-bond basicity, S the solute dipolarity/polarizability descriptor and L is the logarithm of 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. The Abraham solvation parameter model was found to accurately describe the experimental solubility data and published gas chromatographic retention data of 9-fluorenone, thianthrene and xanthene to within overall standard deviations of 0.145, 0.121 and 0.086 log units, respectively.