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为建立从分子结构预测烷基苯化学火用的简单而准确的计算公式 ,本文分析了烷基苯化学火用与其分子连接性指数的关系 .得到了通过分子的连接性指数计算烷基苯化学火用的数学模型 .对 34种烷基苯化学火用计算结果显示 ,总的平均误差为 0 .1 73% .
In order to establish a simple and accurate calculation formula for predicting alkylbenzene chemical exergy from the molecular structure, this paper analyzes the relationship between alkylbenzene chemical exergy and its molecular connectivity index, and obtains the molecular weight of alkylbenzene The mathematical model of exergy was used.The calculated results of 34 alkylbenzenes chemical exergy showed that the total average error was 0.1173%.