Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Topological Index and Thermodynamic Properties. III. Classification of Various Topological Aspects of Properties of Acyclic Saturated Hydrocarbons
Hideyuki NarumiHaruo Hosoya
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1985 Volume 58 Issue 6 Pages 1778-1786

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Abstract

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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