QSPR Analysis with Curvilinear Regression Modeling and Topological Indices

QSPR Modeling of Heat Capacity, Thermal Energy and Entropy of Aliphatic Aldehydes by using Topological Indices and MLR Method

Superaugmented Pendentic Indices: Novel Topological Descriptors for QSAR/QSPR

Four pendenticity based topological descriptors termed as superaugmented pendentic indices have been conceptualized in the present study. An in-house computer program was utilized to compute index values of all the possible structures (with at least one pendent vertex) containing four, five and six vertices. The sensitivity towards branching, discriminating power, degeneracy and mathematical pr...

Relationship between topological indices and thermodynamic properties and of the monocarboxylic acids applications in QSPR

Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. One of the useful indic...

QSPR study on benzene derivatives to some physico-chemical properties by using topological indices

QSPR study on benzene derivatives have been made using recently introduced topological methodology. In this study the relationship between the Randic' (x'), Balaban (J), Szeged (Sz),Harary (H), Wiener (W), HyperWiener and Wiener Polarity (WP) to the thermal energy (Eth), heat capacity (CV) and entropy (S) of benzene derivatives is represented. Physicochemical properties are taken from the quant...

Relationship between Topological Indices and Thermodynamic Properties and of the Monocarboxylic Acids Applications in QSPR

Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. One of the useful indic...

Fourth generation detour matrix-based topological indices for QSAR/QSPR - Part-1: development and evaluation

In the present study, four detour matrix-based Topological Indices (TIs) termed as augmented path eccentric connectivity indices 1-4 (denoted by (AP)ξ(1)(C), (AP)ξ(2)(C), (AP)ξ(3)(C) and (AP)ξ(4)(C)) as well as their topochemical versions (denoted by (AP)ξ(1c)(C), (AP)ξ(2c)(C), (AP)ξ(3c)(C) and (AP)ξ(4c)(C)) have been conceptualised. A modified detour matrix termed as chemical detour matrix (Δ(...