Topological Index and Thermodynamic Properties. III. Classification of Various Topological Aspects of Properties of Acyclic Saturated Hydrocarbons

To elucidate the physical meaning of the structure-activity relationship of alkanes, correlation coefficients between 24 thermodynamic properties of hexane, heptane, octane, and nonane isomers and four different topological indices were calculated. These properties were classified into five different types depending on the signs and magnitudes of their correlation coefficients with the two indices, Z and p3. It is interpreted that Z and p3, respectively, represent the dynamical and static features of the topological properties of molecules. The merit of correlation pattern recognition is demonstrated.

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