Quantitative structure–property relationship of edge weighted and degree‐based entropy of benzene derivatives

Abstract

AbstractTopological indices are used to predict the physical properties of chemical compounds. It is an efficient technique in avoiding expensive and long laboratory experiments. For this, we computed the weighted degree and weighted edge‐based topological indices and developed a quantitative structure–property relationship between these entropy indices and the scaling physical properties of benzene derivatives. We developed a Maple based algorithm to compute these indices and the correlation between topological indices and physical properties have been developed with the software SPSS. Our study reveals that the redefined third Zagreb entropy is the most significant parameter and has good prediction ability for the physical properties boiling point and molecular weight.