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Simple and reliable approaches have been recently introduced to predict impact, electrostatic and shock sensitivities of energetic compounds [1][2][3][4][5][11][12][13][14][15][16][17][18][19][20][21]. Impact SensitivityThe impact sensitivity test involves subjecting a sample to the impact of the standard mass falling from different Abstract: Impact, electrostatic, and shock sensitivities of energetic compounds are three important parameters for the assessment of hazardous energetic materials. A novel easy to handle and user-friendly computer code, written in Visual Basic, is introduced to predict these parameters, by solely using the molecular structure of an energetic molecule. It is able to predict impact sensitivity for different types of energetic compounds including nitropyridines, nitroimidazoles, nitropyrazoles, nitrofurazanes, nitrotriazoles, nitropyrimidines, polynitro arenes, benzofuroxans, polynitro arenes with a-CH, nitramines, nitroaliphatics, nitroaliphatic containing other functional groups, and nitrate energetic compounds. It can also provide reliable results for electrostatic and shock sensitivities of some classes of high explosives including nitroaromatic and nitramine compounds. The prediction of this code give good values for some newly reported energetic compounds, where experimental data are available.

Crystal density and enthalpy of formation of the condensed phase of energetic compounds are two important input parameters for the performance prediction in several computer codes for rapid hazard assessment of energetic materials. A novel easy‐to‐handle user‐friendly computer code in Visual Basic is introduced to predict these parameters for various energetic compounds including nitroaliphatics, nitrate esters, nitramines, polynitroarenes, and polynitroheteroarenes. The calculated values can be used as inputs for other thermochemical/hydrodynamic computer codes. This computer code is also able to calculate the activation energies of thermal decomposition of polynitroarenes and nitramines in condensed state. The number of carbon, hydrogen, oxygen, and nitrogen atoms and specification of some molecular fragments are input parameters for this code without using any experimental data. The new algorithms on the base of easy‐to‐get input parameters are tested for some new energetic compounds, which provide more reliable results as compared to the best available methods.

The explosive power or strength of an energetic material shows its capacity for doing useful work. This work reviews recent developments for prediction of power of energetic compounds. A new user‐friendly computer code is also introduced to predict the relative power of a desired energetic compound as compared to 2,4,6‐trinitrotoluene (TNT). It is based on the best available methods, which can be used for different types of energetic compounds including nitroaromatics, nitroaliphatics, nitramines, and nitrate esters. The computed relative powers are consistent with the measured data for some new materials containing complex molecular structures.