QSPR treatment of solvent effects on physical chemical properties in liquids and solutions.

摘要

Quantitative structure-property relationships (QSPR) approach has been applied to develop models to predict normal boiling points, gas solubilities and the nonspecific solvent polarity scale (S;Normal boiling points models were developed for a structurally wide variety of organic compounds using the CODESSA (comprehensive descriptors for structural and statistical analysis) technique. A two-parameter correlation was developed ;QSPR models developed for the prediction of the solubilities of organic gases and vapors in water involved a limited number of theoretical molecular descriptors. These descriptors are mostly derived from the quantum-chemical charge distribution of the molecules, and have definite physical meaning corresponding to different solute-solvent interactions in solutions. A two parameter correlation with the squared correlation coefficient ;QSPR models for the unified nonspecific solvent polarity scale (S