The Bond-Valence Substituent Index for Predicting the Boiling Temperatures of Aliphatic Hydrocarbons

  • Florentino C. Sumera Institute of Chemistry, University of the Philippines, Diliman, Quezon City, Philippines
  • Stephani Jacutin Institute of Chemistry, University of the Philippines, Diliman, Quezon City, Philippines
  • Jan Michael Aficial Institute of Chemistry, University of the Philippines, Diliman, Quezon City, Philippines
  • Aileen Filipino Institute of Chemistry, University of the Philippines, Diliman, Quezon City, Philippines
Keywords: molecular descriptors, topological index, degree-based index, boiling points, alkanes

Abstract

A simple molecular descriptor based on molecular structure for predicting the boiling temperature (BT) of alkanes was developed in this paper. This topological index was used to correlate the boiling temperature of aliphatic hydrocarbons with their bond-valence substituent structure instead of by atom-to-atom branching framework. The predictive power of the bond-valence substituent index (BVSI) was evaluated by comparing it with the popular predictor in literature, the Randic index and the more recently proposed index, the Fi of Manso et al. (2012). The model developed through a second order regression of the plot of the alkane’s boiling temperature versus the BVSI index proved successful in its predictive power such that the method was also applied to a combination of aliphatic hydrocarbons, the alkanes, alkenes, alkynes and cycloalkanes. This topological index provided higher correlation with small deviations compared to the topological index used for comparison. A further study of the BVSI index can be explored for other organic compounds with different functional groups and other physical properties besides their boiling temperatures in the future.

Published
2020-06-18
How to Cite
Sumera, F. C., Jacutin, S., Aficial, J. M., & Filipino, A. (2020). The Bond-Valence Substituent Index for Predicting the Boiling Temperatures of Aliphatic Hydrocarbons. KIMIKA, 31(1), 38-55. https://doi.org/10.26534/kimika.v31i1.38-55
Section
Research Articles