Elements of a Universal Matrix as Topological Indices for Physicochemical Properties of Octanes

Authors

  • Anton Perdih Faculty of Chemistry and Chemical Technology University of Ljubljana Večna pot 113, 1000 Ljubljana

DOI:

https://doi.org/10.17344/acsi.2015.1607

Keywords:

Amount of information, Goodness of topological indices, Universal matrix elements, Octanes, Octane Number

Abstract

Some of the elements of the Universal matrix and their combinations are useful topological indices of physicochemical properties of octanes. Whereas single elements of the Universal matrix give rise to 0.70 < R < 0.99, mutually optimized combinations of only four to six out of 56 of them in the Universal matrix of octanes give rise to R > 0.99 and in the worst cases to R > 0.98. Also a new measure of goodnes of correlation, the Amount of information in the topological index, Ainfo (%), is introduced. Structural interpretation of some of the physicochemical properties of octanes is demonstrated as well as of the contribution by the most useful elements of the Universal matrix.

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Published

21.07.2015

Issue

Vol. 62 No. 4 (2015)

Section

General chemistry

License

Except where otherwise noted, articles in this journal are published under the Creative Commons Attribution 4.0 International License