QSPR Treatment of Solvent Scales
ALAN ROY KATRITZKY, Tarmo Tamm, Yilin Wang, Sulev Sild, Mati M. Karelson · Journal of Chemical Information and Computer Sciences · 1999
The results of the quantitative structure−property relationship (QSPR) analysis of 45 different solvent scales and 350 solvents using the CODESSA program are presented. The QSPR models for each of the scales are constructed using only theoretical descriptors. The high quality of the models (32 of the 45 give R 2 > 0.90, only two have R 2 < 0.82) enables direct calculation of predicted values for any scale for any previously unmeasured solvent. The descriptors involved are shown to be in good agreement with the physical concepts invoked by the original authors of the scales.