%0 Journal Article
%T QSPR Analysis with Curvilinear Regression Modeling and Topological Indices
%J Iranian Journal of Mathematical Chemistry
%I University of Kashan
%Z 2228-6489
%A Havare, Ozge Colakoglu
%D 2019
%\ 12/01/2019
%V 10
%N 4
%P 331-341
%! QSPR Analysis with Curvilinear Regression Modeling and Topological Indices
%K Gutman Index
%K Product connectivity Banhatti index
%K Variance of degree index
%K Sigma index
%K QSPR
%R 10.22052/ijmc.2019.191865.1448
%X Topological indices are the real number of a molecular structure obtained via molecular graph G. Topological indices are used for QSPR, QSAR and structural design in chemistry, nanotechnology, and pharmacology. Moreover, physicochemical properties such as the boiling point, the enthalpy of vaporization, and stability can be estimated by QSAR/QSPR models. In this study, the QSPR (Quantitative Structure-Property Relationship) models were designed using the Gutman index, the product connectivity Banhatti index, the Variance of degree index, and the Sigma index to predict the thermodynamic properties of monocarboxylic acids. The relationship analyses between the thermodynamic properties and the topological indices were done by using the curvilinear regression method. It is used with the linear, quadratic and cubic equations of the curvilinear regression model. These regression models were then compared.
%U https://ijmc.kashanu.ac.ir/article_102514_07ce16949e9353fa46630d934daf4926.pdf