Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr, PO Box 83145/115, Isfahan, Islamic Republic of Iran.
J Hazard Mater. 2011 Jan 30;185(2-3):1086-106. doi: 10.1016/j.jhazmat.2010.10.018. Epub 2010 Oct 28.
A new method is presented for estimating the gross and net heats of combustion of important classes of energetic compounds including polynitro arene, polynitro heteroarene, acyclic and cyclic nitramine, nitrate ester and nitroaliphatic compounds. Elemental compositions as well as the presence of some specific polar groups and molecular fragments are important parameters in the new model. The novel method can be easily used for any complex organic compounds with at least one nitro, nitramine or nitrate functional groups by which the predictions of their heats of combustion by the available methods are inaccurate or difficult. The predicted results show that this method gives reliable predictions of heats of combustion with respect to group additivity method and computed values based on atom-type electrotopological state indices for several energetic compounds where the models can be applied.
本文提出了一种新的方法，用于估算重要类别的高能化合物的总燃烧热和净燃烧热，包括多硝基芳烃、多硝基杂芳烃、无环和环硝胺、硝酸酯和硝基脂肪族化合物。元素组成以及一些特定的极性基团和分子片段的存在是新模型中的重要参数。该新方法可以很容易地用于任何具有至少一个硝基、硝胺或硝酸酯官能团的复杂有机化合物，对于这些化合物，现有方法的燃烧热预测不准确或困难。预测结果表明，对于几种可以应用该模型的高能化合物，该方法相对于基团加和法和基于原子类型电拓扑状态指数的计算值给出了可靠的燃烧热预测。
