New Versions of Locating Indices and Their Significance in Predicting the Physicochemical Properties of Benzenoid Hydrocarbons

Abstract

In this paper, we introduce some new versions based on the locating vectors named locating indices. In particular, Hyper locating indices, Randić locating index, and Sambor locating index. The exact formulae for these indices of some well-known families of graphs and for the Helm graph are derived. Moreover, we determine the importance of these locating indices for 11 benzenoid hydrocarbons. Furthermore, we show that these new versions of locating indices have a reasonable correlation using linear regression with physicochemical characteristics such as molar entropy, acentric factor, boiling point, complexity, octanol–water partition coefficient, and Kovats retention index. The cases in which good correlations were obtained suggested the validity of the calculated topological indices to be further used to predict the physicochemical properties of much more complicated chemical compounds.