Quantitative structure-retention relationship modeling of gas chromatographic retention times based on thermodynamic data.Thermodynamic parameters of ΔH(T0), ΔS(T0), and ΔCP for 156 compounds comprising alkanes, alkyl halides and alcohols were determined for a 5% phenyl 95% methyl stationary phase.  The determination of thermodynamic parameters relies on a Nelder-Mead simplex optimization to rapidly obtain the parameters.  Two methodologies of external and leave one out cross validations were applied to assess the robustness of the estimations of thermodynamic parameters.  The possibility of an in silico extension of the thermodynamic library was tested using a quantitative structure-retention relationship (QSRR) methodology.  The estimated thermodynamic parameters were utilized to develop QSRR models. 
THERM