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Descriptors for High‐Energy Nitro Compounds; Estimation of Thermodynamic, Physicochemical and Environmental Properties
Author(s) -
Abraham Michael H.,
Acree William E.,
Liu Xiangli
Publication year - 2021
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.202000117
Subject(s) - sublimation (psychology) , chemistry , solubility , enthalpy , aqueous solution , nitro , vapor pressure , thermodynamics , solvent , enthalpy of sublimation , dissolution , hydrogen bond , heat capacity , organic chemistry , molecule , alkyl , psychology , physics , psychotherapist
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.