Prediction of gas chromatographic retention time via an additive thermodynamic model.

A straightforward group contribution model based on thermodynamic parameters was developed to predict retention times for a series of alcohols and ketones on three different stationary phases. Thermodynamic parameters determined from gas chromatographic retention data for structurally similar compounds via a three-parameter model were used to predict the retention times of test molecules consisting of ketones and alcohols. The model worked well for the compounds tested with a root mean square error of prediction of 5.50s across all compounds, phases, and temperature ranges studied. Considering just the alcohols, the error of prediction was 2.79s across all phases and temperatures.