Comparative study of topological and linear free energy-related parameters for the prediction of GC retention indices.
The different molecular connectivity indices were considered as to their capacity for describing GC retention indices of a data set consisting of molecules of different chemical families. 1 kappa describes best the chromatographic behavior on nonpolar stationary phases, whereas 3 kappa p in combination with an electronic parameter (sigma) yields the best results when using the polar stationary phases.
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D002849:Chromatography, Gas / Q000592:standards*; D008956:Models, Chemical; D012044:Regression Analysis; D013816:Thermodynamics