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含能材料  2006 

分子拓扑法预估多硝基烷烃化合物的生成焓

Keywords: 物理化学,分子子图,生成焓,烷烃多硝基化合物,多元线性回归,分子结构描述码(MSD)

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Abstract:

以硝基烷烃分子结构中不同基团作为描述码,以每一个描述码作为相应的分子子图项,进行了多元线性回归,预估多硝基烷烃化合物的生成焓,取得了较好的结果,其回归方程相关系数达到0.9980,绝大多数计算结果的相对误差在10%以内。

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