QSPR Analysis of the Bond-Valence Substituent Index with Eight Physical Properties of Alkanes

  • Florentino C. Sumera Environmental Health Laboratory Services Cooperative, 50 Holy Spirit Drive, Don Antonio Heights, Quezon City
Keywords: bond-valence substituent index (BVSI), quantitative structure-property relationships (QSPR), topological index, degree-based topological index

Abstract

Based on its predictive power as a molecular descriptor, the bond-valence substituent index (BVSI) and its square root were characterized by using linear and quadratic correlation models with eight representative physical properties (boiling point, molar volume, molar refraction, heat of vaporization, surface tension, and melting point) of 74 alkanes from ethane to nonanes. The BVSI was also modelled with around 67 alkanes from butanes to nonanes by linear correlation to compare it with published data obtained from ten degree-based topological indices, which included the Randić index. The study showed that BVSI was the best topological index among those studied, predicting most accurately the boiling point and the molar refraction. The index also predicted the molar volume, critical temperature, and pressure better than the other indices placing it under the category of “very useful” molecular descriptor for potential QSPR/QSAR studies.

Published
2020-09-23
How to Cite
Sumera, F. C. (2020). QSPR Analysis of the Bond-Valence Substituent Index with Eight Physical Properties of Alkanes. KIMIKA, 31(2), 46-54. https://doi.org/10.26534/kimika.v31i2.46-54
Section
Research Articles