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 5.50 s across all compounds, phases, and temperature ranges studied. Considering just the alcohols, the error of prediction was 2.79s across all phases and temperatures. (C) 2010 Elsevier B.V. All rights reserved.