Computational analysis of diameter eccentricity based and hyper diameter eccentricity based indices for linear saturated monocarboxylic acids

Abstract

Chemical graph theory deals with chemical graphs, which are used to represent chemical systems. Topological indices of molecular graphs are an important area of research in chemical graph theory. These indices are numerical values associated with compounds that aim to establish connections between chemical structures and physical attributes, chemical reactivity, and biological activity. Many graph polynomials have been proposed to compute various topological indices. Quantitative structure-property relationship (QSPR) analysis of chemical compounds involves several regression methods that rely on these topological indices. In this article, we utilize the newly introduced DƐ-polynomial to calculate the eccentricitybased indices such as the diameter eccentricity based and hyper diameter eccentricity based index values for nineteen linear saturated monocarboxylic acids. Quantitative structureproperty relationship (QSPR) analysis is also performed for the seven thermodynamic properties of monocarboxylic acids. The relationship between thermodynamic properties and topological indices is explored using linear, quadratic and cubic regression models. The best fit curvilinear regression models were determined based on the R2 and RMSE values of the models. To further investigate the statistical significance of our models, we also conducted chi-square goodness-of-fit tests to identify the best fit models.