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

作者：Chen, Q.; Kou, Y. -W.; Pan, F.; Yuan, J. -Y.^*

来源：Journal of the Iranian Chemical Society, 2010, 7(4): 1012-1020.

DOI：10.1007/BF03246098

• QSPR
• Molecular fragments variable connectivity index (mfVCI)
• Boiling point
• Prediction

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.

• 出版日期2010-12
• 单位兰州大学