Computation of Zagreb Vector Index and Total Eccentricity in the Physical Properties of Linear Alkanes
Abstract
The structural complexity of organic molecules strongly influences their physicochemical properties. This study investigates the relationship between two graph-theoretical descriptors, the Zagreb Vector Index and Total Eccentricity, and selected physical properties of linear alkanes. Molecular graphs are used to compute these indices, which capture structural information based on vertex degrees and graph distances. Regression analysis performed in the R programming environment demonstrates the effectiveness of these topological indices as predictive tools for estimating alkane properties, highlighting their relevance in mathematical chemistry and molecular property prediction.
Fields of Study & Subjects
Graph theory and applications
Synthesis and Properties of Aromatic Compounds
Graph Theory and Algorithms
Publication details
- Journal / source
- Asian Journal of Physical and Chemical Sciences
- Volume
- 14
- Issue
- 1
- Pages
- 11–17
- Publication date
- 7 January 2026
- Language
- EN