环价连接性指数与饱和烃沸点的QSPR研究

环价连接性指数与饱和烃沸点的QSPR研究
沐来龙;冯长君
【期刊名称】《化工学报》
【年(卷),期】2004(55)10
【摘要】In this paper, according to the peak numbers of the nuclear magnetic resonance and the Randic embranchment degree (δi) of carbon atom i, the carbon atom's environment valence gi is defined as. gi
=(ti+δi)/2. The gi reflect the characteristic of each carbon atom, and as well as the conjunction detail of the carbon atom with other carbon atoms. So, the gi could distinguish better the chemical environment of each carbon atom in the molecule tha n δi. A connectivity index of environment valence (mS) and its athwart index (mS') are proposed based on the adjacency matrix and the carbon atom's environment valence gi. Among them, the 0S and 0S' include the characteristic and the connectivity of each carbon atom, the 1S and 1S' reflect the second conjunction between carbon atoms. Based on 0S' and N (the number of carbon atom), a new structural parameter symmetry degree (N∝), is defined as. N∝ =[ (0S's0Sc') N]2/3, and the N∝ reflect the size of the molec ule as well as the symmetry of the molecule.The N∝, 0S and Rn (the biggest ring's edge numbers of cycloalkanes) of 474 saturated hydrocarbons (216 paraffins and 258 cycloalkanes) were calculated and correlated with their boiling points. The best regression equation was obtained as follow: In ( 1056 - Tb ) = 6. 9480
- 0. 1040N∝ - 0. 0086890S -0. 009614Rn+0. 01998Rm0.5, n=474, R=0. 9989, F=52627, S=5.63K. The model was checked up by the Jackknife's method. It should have overall steadiness and could be used for predicting the boiling point of saturated hydrocarbons.
【总页数】4页(P1702-1705)
【作者】沐来龙;冯长君
【作者单位】徐州师范大学化学系,江苏,徐州,221116;徐州师范大学化学系,江苏,徐州,221116
【正文语种】中文
【中图分类】O641
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