Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

ABSTRACT

Experimental solubilities are reported for phenanthrene in binary solvent mixtures of methanol + 1-propanol, methanol + 1-butanol, ethanol + 1-propanol, ethanol + 1-butanol, and 1-propanol + 1-butanol at 298.2 K. Results of these measurements were used to evaluate the prediction capability of previously developed quantitative structure-property relationships employing the solubility data in monosolvents and the mean deviations (MDs) of the models' predicted values from the measured data varied between (1.7 and 42.5) %. The overall MDs (OMDs) for the prediction methods were 2.8 (+- 2.7) % and 14.3 (+- 23.3) %, respectively, for water-to-solvent and gas-to-solvent coefficients. Using ab initio prediction methods, the MDs varied between (6.2 and 155.8) %, and the OMDs were 11.4 (+- 6.5) % and 92.1 (+- 48.0) %.