Application of two methods of calculation of solvation descriptor L to estimate C-5-C-7 alkenes retention
Abstrakt
The solvation descriptor L for 59 isomers of all C-5-C-7 alkenes was calculated using two methods based on additive contributions of particular fragments in the molecule by the method of Havelec and Sevcik and the method of Platts and Butina. These descriptors were used to estimate the gas chromatography retention of alkenes on squalane and polydimethylsiloxane stationary phases.
The retention was described better by the Platts-Butina method. Modification of the Havelec-Sevcik method by omitting the contribution for interaction of the cis isomers led to a substantial improvement in the estimation ability of the model.
The modified Havelec-Sevcik method was found to be preferable for estimation of the descriptor L compared to the Platts-Butina method. A more comprehensive description of the retention of alkenes was achieved by inclusion of an additional descriptor E.
This model with the descriptors L and E yielded better estimation for alkenes compared to the model with a single descriptor.