August 2008. Article ID 3047

Chemical Graph Theory

Kimberly Jordan Burch

Mathematics Department

Indiana University of Pennsylvania


Chemical Graph theory is used to model physical properties of molecules called alkanes. Indices based on the graphical structure of the alkanes are defined and used to model both the boiling point and melting point of the molecules. The predictive ability of these models and their errors are presented in several graphs and tables. Java applets allow for interactive exploration of the alkanes. A student project based on this research and a discussion of its application are included, along with spreadsheets of model data.

Technologies Used in This Article

This article uses Jmol for interactive images of chemical structures. Jmol requires Java (1.4.2 or later), so you may need to install or upgrade the Java plug-in. Jmol also uses JavaScript, so your browser must have JavaScript enabled. With Jmol, you can rotate the structure, zoom in and out, make the structure spin, and much more. Click and drag the structure with the mouse to rotate. For other features, right-click on the Jmol image to pop up a menu of options.


Main Exposition

  1. An Introduction to Chemical Graph Theory
  2. A Student Project

Ancillary Materials