TY - JOUR
ID - 102514
TI - QSPR Analysis with Curvilinear Regression Modeling and Topological Indices
JO - Iranian Journal of Mathematical Chemistry
JA - IJMC
LA - en
SN - 2228-6489
AU - Havare, Ozge Colakoglu
AD - Mersin University
Y1 - 2019
PY - 2019
VL - 10
IS - 4
SP - 331
EP - 341
KW - Gutman Index
KW - Product connectivity Banhatti index
KW - Variance of degree index
KW - Sigma index
KW - QSPR
DO - 10.22052/ijmc.2019.191865.1448
N2 - 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.
UR - https://ijmc.kashanu.ac.ir/article_102514.html
L1 - https://ijmc.kashanu.ac.ir/article_102514_07ce16949e9353fa46630d934daf4926.pdf
ER -