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基于邻接矩阵与边价 (fi)定义边价连接性指数 (mF) ,其中的0 F、1F及δmax与 85种链烷烃、72种脂肪族醛酮的沸点 (Tb)关联、得到良好的数学模型 :ln(783 -Tb) =6 4 95 0 6-0 0 5 1 1 3 0 F -0 0 6683 1F -0 0 1 1 80δmax(n =85 ) ,R =0 9984 ;ln(82 0 -Tb) =6 3 791 3 -0 0 3 0 3 5 0 F -0 0 71 661F +0 0 1 0 0 5δmax(n =72 ) ,R =0 9991。后一模型经Jackknife法检验具有总体稳健性。可以预示 ,该指数将在定量构效关系研究中成为重要参数
The edge price connectivity index (mF) is defined based on the adjacency matrix and the edge price (fi), where 0F, 1F, and δmax are correlated with the boiling points (Tb) of 85 paraffins and 72 aliphatic aldehydes and ketones to obtain a good mathematical Model: ln (783 -Tb) = 6 4 95 0 6-0 0 5 1 1 3 0 F -0 0 6683 1F -0 0 1 1 80 δ max (n = 85), R = 0 9984; ln (82 0 - Tb = 6 3 791 3 -0 0 3 0 3 5 0 F -0 0 71 661F + 0 0 1 0 0 5 δ max (n = 72), R = 0 9991. The latter model is tested for overall robustness by the Jackknife method. It can be predicted that the index will become an important parameter in the quantitative structure-activity relationship research