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 types, 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. These properties are obtained by ab initio SCF computations at the STO-5G* level, using STO-3G* optimized geometries.

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NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

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