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分析了炔烃化学火用与其分子链接性指数的关系,得到了应用分子连接性指数计算炔烃化学火用的公式:E0x.ch=5.2526(0X)2+781.73(0X)-12.2327+21900×e-1.8601950X+Wt+Ze.这里的参数Wt和Ze分别反映了三键位置和支链对化学火用的影响.对50种炔烃化学火用计算结果显示,总的平均误差为0.193%.
The relationship between the alkyne chemical exergy and its molecular linking index was analyzed and the formula for calculating alkyne chemical exergy using molecular connectivity index was obtained: E0x.ch = 5.2526 (0X) 2 + 781.73 (0X) -12.2327 + 21900 × e-1.8601950X + Wt + Ze. Here, the parameters Wt and Ze respectively reflect the influence of the triple bond position and branching on the chemical exergy. The calculation of 50 alkyne chemical exergy shows that the total average error is 0.193% .