(190b) Prediction of Critical Constants and Acentric Factor Using Antoine Constants

Critical constants and acentric factor are properties used widely for discussing the three-parameter corresponding-state principle; however, the number of compounds that experimental data are available for is limited. On the other hand, Antoine constants (A, B, C) have been determined by vapor pressure data for more than 3,000 compounds. From the preliminary research, the parameters B and C have strong relations to critical temperature and molar volume, respectively.  This paper deals with a proposal of corresponding-state theory based on Antoine constants with the help of a chemoinformatic procedure [1,2]. The critical temperature, critical pressure and acentric factor have been correlated using Antoine constants with molar volume, ovality and number of COOH-CN group.

A genetic algorithm has been used to determine the parameters in a polynomial expansion equation. As an example, the equation for critical temperature is given by the following: