汽油中烷烃自相关拓扑指数与辛烷值的相关性(英文)

采用4种自相关拓扑指数和多元线性回归方法对29种烷烃的分子拓扑结构和辛烷值的关系进行了详细研究.其中用F(t)=∑n0i.5n0j.5方程计算得到的本征函数值优于其他3种方法,方程中的n表示与节点碳原子连接的碳原子数目或氢原子数目.忽略拓扑指数的高阶项即F(5)和F(6)项时,拟合方程的相关系数变化不大,自相关拓扑指数能够恰当地反映这些烷烃的分支程度和分子大小.在C节点—C连接和C节点—H连接两种方式中,相关系数对于马达法辛烷值(MON)和研究法辛烷值(RON)分别是0.980 2、0.983 1和0.992 0、0.989 3.当同时结合C节点—C连接和C节点—H连接的自相关拓扑指数时,拟合结果进一步改进,相关系数和平均误差分别为0.991 2、2.4(MON)和0.994 4、2.3(RON).

Correlations between Autocorrelation Topological Indexes and Octane Numbers of Alkanes in Gasoline

Relationships between the molecular topological structures and octane numbers of 29 alkanes are researched in detail by selecting four autocorrelation topological indexes and multivariate linear regression method. Among them, the eigeninfunction values calculated with F(t)=∑n0.5in0.5j are superior to other three methods, where n in the equation denotes the number of carbon atom or hydrogen atom connected with node carbon atom. Neglecting the high-order terms of topological indexes, namely F(5) and F(6) terms, the correlation coefficients of the fitted equations change little, and the autocorrelation topological indexes can properly reflect the branching degree and molecular size of the alkanes. In the two systems of Cnode-C connection and Cnode-H connection, the correlation coefficients are 0.980 2, 0.983 1 for motor octane number(MON) and 0.992 0, 0.989 3 for research octane number(RON), respectively. When the autocorrelation topological indexes of Cnode-C connection and Cnode-H connection are combined at the same time, the fitting results are further improved, and the correlation coefficients and the average errors are 0.991 2, 2.4 for MON and 0.994 4, 2.3 for RON, respectively.