Using R Topological Indices for QSPR Analysis of Octanes

Abstract

Mathematical chemistry is the study of a chemical substance’s molecular structure as a graph and the use of computational methods and graph theory to mathematical problems. One important tool in this field that gives a network structure a numerical value is the topological index. It can be thought of as a mathematical process that gives a chemical compound’s physico-chemical properties a numerical number. R topological indices are the most recent indices that are based on the sum and multiplication of degrees in a neighborhood. In this work, we first investigate the prediction ability of the R indices for octane isomers in order to assess their potential usefulness. R indices of octanes were found to be highly correlated with entropy and acentric factor characteristics. Furthermore, stronger associations between R indices and the Randic, Wiener, and Zagreb indices of octanes were found. These results suggest that R indices will play a significant role in QSPR research. © 2026 the author(s), published by De Gruyter, Berlin/Boston.