Introduction: This study investigates the link between graph eccentricity and boiling points for nonanes and decanes, demonstrating graph theory's ability to predict the physical characteristics of organic compounds. Objectives: Inspired by Wiener’s work on topological indices, we create a novel power formula based on graph eccentricity to predict boiling points. This provides a more straightforward technique than typical wiener index computations. Methods: Our findings show a substantial association between graph eccentricity and boiling temperatures, demonstrating the importance of structural characteristics in predicting chemical responses. Results: This study advances chemical graph theory by proposing an alternate approach for estimating boiling points, underlining the importance of graph-based studies in understanding molecule structures and behaviours. Conclusions: This research examines the molecular graph’s eccentricity for 105 nonanes and decanes. Using a power formula, we discovered a substantial relationship between the boiling point and the eccentricity of the chemical structure. © 2025 Elsevier B.V., All rights reserved.