The use of predicted boiling points for the identification of halobenzenes and substituted phenols in capillary gas chromatography

Abstract

SummaryQuantitative correlations between physicochemical parameters and structure of various solutes and their gas chromatographic behavior were investigated in order to predict the retention values. The identification of unknown samples in gas chromatographic routine analysis of environmental samples is enhanced by the use of these correlations in conjunction with other chromatographic methods and with mass spectrometry. The boiling points of many compounds are easily found in literature and therefore their correlation with retention values obtained in isothermal or programmed temperature analysis permit restriction of the choice of names of unknown compound to within a narrow range. The correlation between the boiling points and the retention times of chloro-and bromo-benzenes and of some chloro-and nitro-substituted phenols was investigated on non-polar capillary columns and permitted the tentative identification of many compounds belonging to these homologous series.

Considerations for the automated collection of thermodynamic data in gas chromatography

“…Many models exist to predict specific gas chromatographic retention parameters such as retention index [1,3] or relative retention [4,5] for 1D GC separations. These models can be grouped into several different varieties, such as quantitative structure retention or property relationships (QS-RRs or QSPRs) [6][7][8][9][10][11][12][13], additive models [14,15], and boilingpoint-to-retention-time correlations [16][17][18][19][20]. Kovats retention indices and linear temperature-programed retention indices (LTPRI) are the most popular retention metrics to model [21].…”