Role of Eccentricity-Based Topological Indices in Predictive Modeling of Physicochemical Properties of Monocyclic Aromatic Compounds

Topological indices are numerical molecular descriptors in quantitative structure-property relationships (QSPR) models. The connectivity-based topological indices play a vital role in mathematical chemistry. In this article, we demonstrate the predictive power of some eccentricity-based topological indices among monocyclic aromatic hydrocarbons. Though a number of indices and several properties are considered, it is found that only the atom bond connectivity eccentricity index and geometric arithmetic eccentricity index exhibit strong correlation with properties like molecular weight, boiling point, and Log P, where P is the partition coefficient associated with the compound. Further, new helpful closed formulae for these indices for some monocyclic graphs are developed. This theoretical study contributes significantly to the scientific development of chemical graph theory.