RELATIONSHIPS OF CRITICAL CONSTANTS AND BOILING POINTS TO COMPUTED MOLECULAR-SURFACE PROPERTIES

It is shown, for a large number of organic compounds of a variety of t ypes, that their critical constants (T(c), V(c), and P(c)) and normal boiling points can be related to computed properties of the respective molecular surfaces. One of these is the surface area; the other is a measure of the molecule's tendency for electrostatic interactions. The se properties are obtained by ab initio SCF computations at the STO-5G level, using STO-3G* optimized geometries.