Chemical graph theory: Modeling the thermodynamic properties of molecules

✍ Scribed by O. Mekenyan; D. Bonchev; N. Trinajstić

• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 449 KB
• Volume: 18
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560180206

✦ Synopsis

Abstract

Graph‐ and information‐theoretical indices were recently developed as quantitative structural characteristics of molecules. In this paper they are found to correlate well with a number of molecular properties of alkylbenzenes: heats of formation, combustion (both in liquid and gas phase) and vaporization, molecular volume, boiling point, and parachor. The topological information index and the number of carbon atoms are taken as variables. The correlation coefficient was found to be equal or close to 1. In three cases the mean relative error is less than 0.1%, in another three cases it is within the range 0.2–0.4%, and for boiling points only it is 1.25%. The proposed approach is compared with the additive scheme of Tatevskii.