A Simple Scheme For Calculating Aqueous Solubility, Vapor Pressure And Henry’S Law Constant: Application To The Chlorobenzenes

Aqueous solubility, vapor pressure, and Henry’s law constant are among the most environmentally relevant properties of organic compounds. In this paper a simple scheme is developed which allows for the calculation of the above properties directly from chemical structural information. Equations are developed which express the environmentally relevant properties in terms of group contributions and molecular symmetry. The user friendly scheme utilizes a minimum number of molecular descriptors which are based upon a single molecular fragmentation pattern. No fitted parameters are used. The predictions are applied to and verified for the twelve chlorobenzenes. Since these compounds were not utilized in the development of any of the group contribution values, they represent a true test of the relationships developed. It is shown that the average error in calculating aqueous solubility, vapor pressure and Henry’s law constant is comparable to the average deviation among the experimental data.