COMPREHENSIVE DESCRIPTORS FOR STRUCTURAL AND STATISTICAL-ANALYSIS .1.CORRELATIONS BETWEEN STRUCTURE AND PHYSICAL-PROPERTIES OF SUBSTITUTEDPYRIDINES

Boiling points, melting points, flash points, partition coefficients, and GC retention indices have been correlated with structures for grou ps of 50-141 diversely substituted pyridines. Over 400 descriptors wer e generated for each structure using the CODESSA program with MOPAC 6. 0 employed for die calculation of quantum-chemical descriptors. In eac h case confident multilinear regression models employed only a few (fi ve to sis) descriptors and gave correlations of R-2 ranging from 0.94 to 0.77. The predictive power of the equations developed aas evaluated using different relationships between individual descriptors of signi ficance, and the manner in which structure influences properties is di scussed.