一种用于预测硝基芳族碳环含能化合物熔化热的简单关联式。
A simple correlation for predicting heats of fusion of nitroaromatic carbocyclic energetic compounds.
作者信息
Keshavarz Mohammad Hossein
机构信息
Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran.
出版信息
J Hazard Mater. 2008 Jan 31;150(2):387-93. doi: 10.1016/j.jhazmat.2007.04.115. Epub 2007 Apr 29.
In this paper, it is shown that heats of fusion of nitroaromatic carbocyclic energetic compounds can be predicted by using some structural parameters. Elemental composition and the contribution of some specific polar functional groups would be needed in the new method. Predicted heats of fusion using the method described herein for 41 nitroaromatic carbocyclic compounds are compared with experimental data. Calculated heats of fusion have a root mean square (rms) deviation of 3.01 kJ/mol and average deviation of 2.35 kJ/mol for these energetic compounds.
本文表明，通过使用一些结构参数可以预测硝基芳族碳环含能化合物的熔化热。新方法需要元素组成和一些特定极性官能团的贡献。将使用本文所述方法预测的41种硝基芳族碳环化合物的熔化热与实验数据进行比较。对于这些含能化合物，计算得到的熔化热的均方根（rms）偏差为3.01 kJ/mol，平均偏差为2.35 kJ/mol。
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