Journal of Mathematical Chemistry

, Volume 46, Issue 1, pp 15–23 | Cite as

Graphs and thermodynamics

Original Paper


Graphs are used in many fields of chemistry for codification and model purposes. One of these fields is widely known under the acronym QSAR/QSPR, i.e., quantitative structure–activity/structure–property relationships. In chemical graph studies directed graphs, known as digraphs, i.e., graphs with a preferred direction, have mainly been used to codify chemical reaction networks. Actually, digraphs, especially directed acyclic graphs together with simple graphs, can be used to draw a metalanguage of thermodynamics that codifies rules and properties which can be used to automatically derive many well-known, and less-known, thermodynamic relationships.


Directed graphs Simple graphs Thermodynamic digraphs Thermodynamic relationships 


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Copyright information

© Springer Science+Business Media, LLC 2008

Authors and Affiliations

  1. 1.Dipartimento di ChimicaUniversità della CalabriaRendeItaly

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