Abstract
Abstract A thermodynamic model (SOFA) was used to derive molar (subcooled) liquid volume, heat of vaporization and Scatchard-Hildebrand solubility parameters of polychlorinated biphenyls. Differences in molar volume and heat of vaporization between cis-trans isomers and between enantiomers were accounted for by specific fragment contributions and by an increase or decrease of molar volume and heat of vaporization when mixed cis-trans isomers or D-L enantiomers, respectively, occur. The SOFA model was extended by the inclusion of an orientational disorder entropy term. An accurate set of gas chromato-graphic relative retention times (N = 210) and semi-empirical data on heats of vaporization (N = 7) and molar volumes (N = 11) was used for the derivation. An extremely accurate prediction was obtained. The mean deviations between calculated and experimental values were close to experimental errors. The corresponding correlation coeficients amounted to r = 0.9989, 0.9988, and 0.99996 for heat of vaporization, molar volume and chromatographic retention, respectively. Cis-trans isomerism was predicted in accordance with experimental crystalline data.
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