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African Journal of Pure and Applied Chemistry Vol.
2 (1), pp. 006-009, January, 2008
ISSN 1996-0840
© 2008 Academic Journals
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Study on QSPR method for
theoretical calculation of heat of formation for some organic compounds
Ashrafi
Ferydoun, Rostami Abbas Ali and Mahdavipour Najmeh
Department
of Chemistry, Faculty of Science, P. N. University, Sari, Iran.
*Corresponding author. E-mail:
Ferydoun_ashrafi@hotmail.com.
Accepted January 7, 2008 |
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Abstract |
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Quantitative Structure – Property Relationship (QSPR) models based on
molecular descriptors derived from molecular structures have been used
for the prediction of heat of formation using a set of 20 organic
compounds. The molecular and quantum chemical descriptors used to
represent molecular structure include topological indices and
constitutional descriptors.
Forward stepwise regression was used to construct the QSPR models.
Multiple linear regressions are utilized to construct the linear
prediction model. The prediction results are in good agreement with the
experimental values of these properties.
Key
words: QSPR models, heat of formation, topological indices, linear
regression.
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