A QSPR Study of the Solubility of Gases and Vapors in Water
ALAN ROY KATRITZKY, Lan Mu, Mati M. Karelson · Journal of Chemical Information and Computer Sciences · 1996
QSPR correlation equations were developed for the prediction of the solubilities of organic gases and vapors in water. A two-parameter correlation with the squared correlation coefficient R 2 = 0.977 gives excellent predictions for 95 alkanes, cycloalkanes, alkenes, alkylarenes, and alkynes. A satisfactory description ( R 2 = 0.941) of the gas solubilities of 406 organic compounds with a large structural variablity was obtained using a five-parameter QSPR equation. Notably, all the parameters involved in these equations can be derived solely from the chemical structure of the compounds which makes them very useful for the prediction of the solubilities of unknown or unavailable compounds.