Adams, N., Clauss, J., Meunier, M., and Schubert, U. S. (2006) Predicting thermochemical parameters of oxygen-containing heterocycles using simple QSPR models. Molecular Simulation, 32 (2). pp. 125-134.

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Abstract

Quantitative structure–property relationships for the prediction of standard enthalpies and entropies of formation as well as standard molar heat capacities for small oxygen heterocyclic compounds were developed, using 1D, 2D and 3D descriptors and experimental or computed thermochemical data. To develop the models, the data set was split into test and training sets using D-optimal experimental design to generate a diverse training set. Internal (R 2 cross-validated = 0.898 − 0.998) and external (R 2 cross-validated = 0.847 − 0.996) validation showed the models to be both stable and highly predictive. Enthalpies of formation were best described by electrotopological, atomic composition and molecular refractivity descriptors, while Kier and Hall χ and κ descriptors as well as the number of rotatable bonds appear frequently in models describing the entropy of formation of these compounds. Heat capacity models often feature the molecular area descriptor as well as the Kier and Hall 0χ descriptor and the number of methyl groups present in the molecule.

Item ID:	74848
Item Type:	Article (Research - C1)
ISSN:	1029-0435
Copyright Information:	© 2006 Taylor & Francis.
Date Deposited:	15 Nov 2023 05:12
FoR Codes:	34 CHEMICAL SCIENCES > 3407 Theoretical and computational chemistry > 340799 Theoretical and computational chemistry not elsewhere classified @ 100%
SEO Codes:	28 EXPANDING KNOWLEDGE > 2801 Expanding knowledge > 280105 Expanding knowledge in the chemical sciences @ 100%
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