Entropy Prediction of Benzene Derivatives Using Topological Indices

Abstract

ABSTRACT. In this study, a QSPR study relating topological indices to the entropy of 69 benzene derivatives is reported. The entropy values were calculated at HF level of theory (6-31 G basis sets) by Gussian 98.Multiple linear regression (MLR) provided good models with three to seven independent variables. The best model obtained is based on three descriptors: Randić, Wiener and Szeged topological indices

QSPR analysis of distance-based structural indices for drug compounds in tuberculosis treatment

“…These models were initially employed in biology and toxicology but recently they are being used more frequently to predict physico-chemical properties of chemical compounds. They use multiple linear regression to estimate the correlation between the critical properties of the target compound and the molecular descriptors using proper coefficients [45] , [46] , [47] , [48] , [49] , [50] . QSPR models are widely used in chemometrics, pharmacodynamics, pharmacokinetics, toxicology, and many other fields as a common and effective research strategy.…”

Chemical Applicability of Newly Introduced Topological Invariants and Their Relation with Polycyclic Compounds

“…Consequently, studying and computing the behavior of the TIs of the molecular structures is a signi cant source to provide qualitative and quantitative information and therefore is one of the trends in modern research. Along with drug design, isomer discrimination, chemical documentation, and biological characterization, di erent applications of TIs in mathematical chemistry are described in [10][11][12][13][14][15].…”

Novel Face Index for Benzenoid Hydrocarbons

“…The physiochemical properties of molecular compounds are important in many fields. A lot of work has done on prediction of physiochemical properties of different compounds [6][7][8][9][10][11].…”