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African Journal of Pure and Applied Chemistry Vol.
2 (11), pp. 116-120, November, 2008
ISSN 1996-0840
© 2008 Academic Journals
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Full Length
Research Paper
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Modeling and theoretical calculation of
liquid heat capacity of alcohols and aldehydes using QSPR
F.
Ashrafi, R. Saadati, A. Behboodi Amlashi
Payame
Noor University, Farhang Ave.,
15 Khordad St., Sari,
Iran.
*Corresponding author.
E-mail:
Ferydoun_ashrafi@hotmail.com
Accepted 3 December, 2008 |
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Abstract |
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The most important domain part of chemometrics is the
studies which relate the properties of molecules to their structural
characteristics. In this work we use the quantitative structure –
property relationship (QSPR) for providing a linear model for predicting
the heat capacity of alcohols and aldehydes in liquid phase at 298 K. To
perform this research, a set of 32 alcohol and aldehyde as data series
was selected then topologic, electronic and geometric descriptors for
data series was calculated. Finally, multiple linear regression method
was used for selecting more important descriptors and obtaining
convenient model.
Key words: Quantitative structure – property relationship, heat
capacity, descriptor, multiple linear regressions, cross validation
test.
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