Predicting thermochemical parameters of oxygen-containing heterocycles using simple QSPR models
| Autor: | Nico Adams, Ulrich S. Schubert, M. Meunier, Joachim Clauss |
|---|---|
| Přispěvatelé: | Chemical Engineering and Chemistry |
| Rok vydání: | 2006 |
| Předmět: |
Quantitative structure–activity relationship
Training set General Chemical Engineering Thermodynamics chemistry.chemical_element General Chemistry 3d descriptors Condensed Matter Physics Heat capacity Oxygen Standard enthalpy of formation chemistry Modeling and Simulation Thermochemistry Atomic composition General Materials Science Information Systems |
| Zdroj: | Molecular Simulation, 32(2), 125-134. Taylor and Francis Ltd. |
| ISSN: | 1029-0435 0892-7022 |
| DOI: | 10.1080/08927020500474300 |
| Popis: | 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 (R2cross-validated = 0.898 - 0.998) and external (R2cross-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 ¿ and ¿ 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 0¿ descriptor and the number of methyl groups present in the molecule. |
| Databáze: | OpenAIRE |
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