Calculation of Abraham solute descriptors from McReynolds gas chromatographic retention data

Quantitative descriptors of solubility properties are useful in the investigation of a wide variety of chemical and biological phenomena. Several solutes which may be useful in such studies are not suitable because these values have not been previously determined experimentally. Several solute descriptors used in the linear solvation energy relationship developed by Abraham and co-workers have been calculated either algebraically or by multiple linear regression analysis. Values for those descriptors which have been calculated are reported and the methods of calculation of these descriptors are also discussed. It is shown that both methods of determination of missing solute descriptor values agree statistically with each other and that the values reported for the calculated descriptors correlate well with data previously reported for similar homologs.