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Prediction of Boiling Points of Ketones Using a Quantitative Structure-Property Relationship Treatment

Komasa A.

Polish Journal of Chemistry

2003

Vol. 77 / nr 11

1491-1499

Adata set of 202 ketones was used to study a correlation of over 700 descriptors with boiling point using a Quantitative Structure-Property Relationship (QSPR) technique. The QSPR study was performed with the CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) program. Alarge part of the descriptors used in the study, was based on quantum-chemical calculations. A four parameter model with the squared correlation coefficient R2 = 0.9907 and the Fisher ratio F = 5231 was obtained. The final QSPR model includes one topological and three quantum-chemical descriptors: Kier&Hall index (order 1), Total molecular two-center resonance energy divided by the number of atoms, Maximum net atomic charge for a C atom (Gaussian NBO), and Average valency of a C atom. The four-descriptor relationship can be recommended for prediction of the boiling point of ketones.