Predicting thermodynamic properties with a novel semiempirical topological descriptor and path numbers

Congyi Zhou, Xi Chu, Changming Nie

Research output: Contribution to journalArticlepeer-review

Abstract

Group electronegativities, which take into account the influence of chemical environment, are calculated. Equilibrium electronegativity is defined on the basis of group electronegativity. Using relative bond lengths and equilibrium electronegativies, we create a novel semiempirical topological descriptor, Nt. A quantitative structure-property relationship (QSPR) model is subsequently developed using Nt together with path numbers P2 and P3, to accurately predict thermodynamic properties of organic compounds. Excellent correlation coefficient values demonstrate the accuracy of the method. The contribution analysis indicates that Nt plays the most important role in the modeling. With the new QSPR model, we are able to predict a wide range of thermodynamic properties of an extensive number of molecules. The predictions are provided in the Supporting Information.

Original languageEnglish
Pages (from-to)10174-10179
Number of pages6
JournalJournal of Physical Chemistry B
Volume111
Issue number34
DOIs
StatePublished - Aug 30 2007

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