Using topological indices in the prediction of gas chromatographic retention indices of linear alkylbenzene isomers

The Balaban, Wiener, Electrotopological state and molecular shape indices were determined and correlated with the retention indices of linear alkylbenzene isomers with C-10-C-14 linear alkyl chains. The Wiener index is the only one which shows a good single linear correlation with the retention indices and a correct elution sequence. Multiple linear regression analysis with the connectivity index ((1) chi) and electrotopological state index (S) for the C-7 position of the linear alkyl chain, which encode complementary information, also gives a good correlation coefficient and a good elution sequence (it is not correct only for four compounds). The different orders of shape indeces (kappa values), indices of molecular shape, also give a good correlation by a multiple linear regression, the best correlation coefficient being obtained with the (1) kappa, (6) kappa indices, and the (1) kappa, (7) kappa indices (the elution sequence is not correct for five compounds).