A simple scheme for estimating environmentally relevant physical properties of organic compounds.

Abstract

Aqueous solubility, vapor pressure, and Henry's law constant are among the most important properties for the environmental assessment of an organic pollutant. In this dissertation a simple scheme is developed that allows for the calculation of the above properties directly from chemical structural information and the knowledge of a single transition temperature (melting point or boiling point). This work introduces AQUAFAC (AQUeous Functional group Activity Coefficients), a simple group contribution approach for estimating aqueous activity coefficients. Also presented is a thermodynamically sound equation for estimating pure component vapor pressures. The utilization of the vapor pressure equation, and AQUAFAC, gives a convenient means by which to estimate Henry's law constants. In addition, a new method is presented for the calculation of either the boiling point or the melting point of an organic compound from a simple atom count and a knowledge of the other value.