Determination of Abraham Model Solute Descriptors for 62 Additional C₁₀ through C₁₃ Methyl- and Ethyl-Branched Alkanes

Abstract

Abraham model solute descriptors are reported for the first time for 62 additional C10 through C13 methyl- and ethyl-branched alkanes. The numerical values were determined using published gas chromatographic retention Kováts retention indices for 157 alkane solutes eluted from a squalane stationary phase column. The 95 alkane solutes that have known descriptor values were used to construct the Abraham model KRI versus L-solute descriptor correlation needed in our calculations. The calculated solute descriptors can be used in conjunction with previously published Abraham model correlations to predict a wide range of important physico-chemical and biological properties. The predictive computations are illustrated by estimating the air-to-polydimethylsiloxane partition coefficient for each of the 157 alkane solutes.

Keywords

• Abraham model
• solute descriptors
• kováts retention indices
• methylated alkanes
• ethylated alkanes