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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. October 2005, Volume 4, Number 10, 671-697 |
Density Models for Alkanes and Monoderivatives of Hydrocarbons
Chenzhong Cao and Shuo Gao
Internet Electron. J. Mol. Des. 2005, 4, 671-697
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Abstract:
The eigenvalue of bonding orbital-connecting matrix is a good
descriptor for expressing the relative bond energies of C-C and C-H
bonds in alkanes. This approach should be extended to QSPR for other
properties and other compounds besides alkanes. In this paper we
investigate the correlation between the eigenvalue of bonding orbital-connecting
matrix and the density of monoderivative of hydrocarbon.
Multivariable models were developed to predict the densities of
alkanes and monosubstituted alkanes based on the eigenvalues of
bonding orbital-connecting matrix, polarizability effect index (PEI) of
alkyl, and Pauling's electronegativity. These compounds are of special
interest to petroleum or chemical engineers. The densities of
monosubstituted alkanes RX (X = NH2, OH, SH, F, Cl, Br, I) and
alkanes can be correlated by a simple QSPR expression. Using these
QSPR models to estimate the densities for RX, the root-mean-square
error (rms), the average absolute error and the average relative error
between the experimental and estimated values are only 0.0208 g/cm3,
0.0171 g/cm3 and 1.85%, respectively. Not only can the models of this
paper give precise calculated results but also they have good predictive
ability. The models can be used to predict the densities of alkanes and
monosubstituted alkanes whose densities are not yet experimentally
measured.
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