On Curvilinear Regression Analysis via Newly Proposed Entropies for Some Benzene Models

Abstract

To avoid exorbitant and extensive laboratory experiments, QSPR analysis, based on topological descriptors, is a very constructive statistical approach for analyzing the numerous physical and chemical properties of compounds. Therefore, we presented some new entropy measures which are based on the sum of the neighborhood degree of the vertices. Firstly, we made the partition of the edges of benzene derivatives which are based on the degree sum of neighboring vertices and then computed the neighborhood version of entropies. Secondly, we made use of the software SPSS for developing a correlation between newly introduced entropies and the physicochemical properties of benzene derivatives. Our obtained results demonstrated that the critical temperature $\left(\mathcal{C}\mathcal{T}\right)$ , critical pressure $\left(\mathcal{C}\mathcal{P}\right)$ , and critical volume $\left(\mathcal{C}\mathcal{V}\right)$ can be predicted through fifth geometric arithmetic entropy, second $SK$ entropy, and fifth $ND$ entropy, respectively. Other remaining physical characteristics include Gibb’s energy $\left(\mathrm{qℰ}\right)$ , $\log \left(P\right)$ , molar refractivity $\left(\mathrm{ℳℛ}\right)$ , and Henry’s law $\left(\mathrm{\mathscr{H}ℒ}\right)$ that can be predicted by using sixth $ND$ entropy.