Descriptors for High‐Energy Nitro Compounds; Estimation of Thermodynamic, Physicochemical and Environmental Properties,Propellants, Explosives, Pyrotechnics

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Descriptors for High‐Energy Nitro Compounds; Estimation of Thermodynamic, Physicochemical and Environmental Properties
Propellants, Explosives, Pyrotechnics ( IF 1.7 ) Pub Date : 2020-12-23 , DOI: 10.1002/prep.202000117
Michael H. Abraham ₁ , William E. Acree ₂ , Xiangli Liu ₃

Affiliation

We have used a variety of physicochemical systems, including water‐solvent partitions, solubility in non‐aqueous solvents, and HPLC and gas chromatographic retentions to obtain descriptors for nitro compounds and high energy compounds. These descriptors can then be used to predict a wide range of other physicochemical properties as well as thermodynamic and environmental properties. We illustrate the latter by predictions of the vapor pressure of sublimation, the enthalpy of sublimation and the heat capacity of sublimation at 298.15 K, and predictions of human skin permeability from water. With respect to the obtained descriptors, the most startling finding is that cyclic high energy compounds, with no ‘active’ hydrogen atom, have a substantial ‘hydrogen bond’ acidity. We suggest that this is due to electron‐deficient ring systems that act as Lewis acids.

中文翻译：

高能硝基化合物的描述符；热力学，理化和环境性质的估计

我们已经使用了多种物理化学系统，包括水溶剂分配，在非水溶剂中的溶解度以及HPLC和气相色谱保留值，以获得硝基化合物和高能化合物的描述词。这些描述符然后可以用来预测其他各种理化性质以及热力学和环境性质。我们通过升华的蒸气压，升华的焓和在298.15 K下升华的热容的预测以及人类皮肤从水的渗透率的预测来说明后者。关于获得的描述符，最令人吃惊的发现是没有“活性”氢原子的环状高能化合物具有相当大的“氢键”酸度。

更新日期：2021-02-03

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