A QSPR STUDY OF THE SOLUBILITY OF GASES AND VAPORS IN WATER

QSPR correlation equations were developed for the prediction of the so lubilities of organic gases and vapors in water. A two-parameter corre lation with the squared correlation coefficient R(2) = 0.977 gives exc ellent predictions for 95 alkanes, cycloalkanes, alkenes, alkylarenes, and alkynes. A satisfactory description (R? = 0.941) of the gas solub ilities of 406 organic compounds with a large structural variablity wa s obtained using a five-parameter QSPR equation. Notably, all the para meters involved in these equations can be derived solely from the chem ical structure of the compounds which makes them very useful for the p rediction of the solubilities of unknown or unavailable compounds.