journal6 ›› 2000, Vol. 21 ›› Issue (1): 43-49.

• Chemistry and chemical engineering • Previous Articles     Next Articles

QSPR Study on Gas Chromatography Retention Index of Organic Compounds


  1. ( 1. Department of Chemical Engineering, Yueyang Normal College, Yueyang 414000, Hunan, China;2. College of Life Science and Chemistryt , Jishou University, Jishou 416000, Hunan, China;3. Research Lustitute of Maferials Science, South China University of Technology, Guangzhou 510641, China)
  • Online:2000-03-15 Published:2013-01-16

Abstract: A colored hydrogen- depleted graph was proposed to replace a molecular graph so as to obtain good discrimination of the complex organic compounds by dyeing both the edges and the vertices. Furthermore, the topological index Xu based on the adjacency matrix A and distance matrix D was derived and further adapted to the multiplybonds,heteroatom-containing compounds by using the related ratio of bond length to C-C bond length in place of the adjacent topological distance and the valence δi  in place of the degree of vertex vi. The index was highly correlated with the gas chromatography retention index of alkanes and cyclanes and alcohols and ketones and esters , and promised to be a useful parameter in the QSPR/ QSAR research.

Key words: graph theory, topological indices, organic compounds, gas chromatography retention index, QSPR/QSAR

WeChat e-book chaoxing Mobile QQ