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Int. J. Mol. Sci. 2011, 12(4), 2448-2462; doi:10.3390/ijms12042448

A Quantitative Structure-Property Relationship (QSPR) Study of Aliphatic Alcohols by the Method of Dividing the Molecular Structure into Substructure

1
School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201, China
2
Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan, Hunan 411201, China
*
Author to whom correspondence should be addressed.
Received: 5 February 2011 / Revised: 24 March 2011 / Accepted: 6 April 2011 / Published: 7 April 2011
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract

A quantitative structure–property relationship (QSPR) analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP), n-octanol–water partition coefficient (lg POW), water solubility (lg W) and the chromatographic retention indices (RI) on different polar stationary phases. In order to investigate the quantitative structure–property relationship of aliphatic alcohols, the molecular structure ROH is divided into two parts, R and OH to generate structural parameter. It was proposed that the property is affected by three main factors for aliphatic alcohols, alkyl group R, substituted group OH, and interaction between R and OH. On the basis of the polarizability effect index (PEI), previously developed by Cao, the novel molecular polarizability effect index (MPEI) combined with odd-even index (OEI), the sum eigenvalues of bond-connecting matrix (SX1CH) previously developed in our team, were used to predict the property of aliphatic alcohols. The sets of molecular descriptors were derived directly from the structure of the compounds based on graph theory. QSPR models were generated using only calculated descriptors and multiple linear regression techniques. These QSPR models showed high values of multiple correlation coefficient (R > 0.99) and Fisher-ratio statistics. The leave-one-out cross-validation demonstrated the final models to be statistically significant and reliable.
Keywords: quantitative structure property relationship; aliphatic alcohols; boiling points; n-octanol-water partition coefficient; water solubility; retention indices quantitative structure property relationship; aliphatic alcohols; boiling points; n-octanol-water partition coefficient; water solubility; retention indices
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Liu, F.; Cao, C.; Cheng, B. A Quantitative Structure-Property Relationship (QSPR) Study of Aliphatic Alcohols by the Method of Dividing the Molecular Structure into Substructure. Int. J. Mol. Sci. 2011, 12, 2448-2462.

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