J. Iran. Chem. Soc., Vol. 7, No. 4 December 2010, pp.1012~1020.

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Application of Molecular Fragments Variable Connectivity Index to Predicting Boiling Points of Alcohols

Q. Chena, Y.-W. Koub, F. Pana and J.-Y. Yuana,*

aCollege of Atmospheric Sciences, Lanzhou University, P. R. China
bCollege of Earth and Environmental Science, Lanzhou University, P. R. China  

Molecular fragments variable connectivity index (mfVCI) is proposed as a variable molecular descriptor. Having in mind that the molecular structure unit exerts strong effect on the boiling point, molecular fragments could be defined as the atoms or functional groups having different characteristics due to different chemical bonding. Each molecular fragment is regarded as a vertex of topological diagram endued with variable weights to substitute for topological matrix diagonal. The quantitative structure-property relationship (QSPR) model, obtained by mfVCI, shows its desirable robustness and predictivity.

Keywords: QSPR, Molecular fragments variable connectivity index (mfVCI), Boiling point, Prediction

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