Predicting physico-chemical properties of octane isomers using QSPR approach
M. C. Shanmukha, Basavarajappa N.S., Anilkumar K.N.
Abstract
Topological indices are very important parameters in the QSPR study. In this paper a novel topological index named as $R S_2$ - index has been introduced. Further, we carry QSPR analysis for the set of octane isomers. The QSPR study reveals that the performance of $R S_2$ - index is better than the $M_1(G), M_2(G), \overline{M_1}(G)$ and $\overline{M_2}(G)$.
Topics & Concepts
Quantitative structure–activity relationshipOctaneOctane ratingChemistryComputational chemistryOrganic chemistryStereochemistryGasolineComputational Drug Discovery MethodsGraph theory and applicationsFree Radicals and Antioxidants