In the field of energetic materials, cocrystallization is a new strategy to modify the properties of existing energetic materials. N,N‐ Bis (Trinitroethyl) nitramine (BTNEN), is a known energetic material which possesses high sensitivity and detonation performance. In order to reduce its sensitivity, a novel cocrystal of BTNEN/HMX was successfully prepared and characterized. The cocrystal has a melting point of 155 °C which is lower than the melting point of HMX (275 °C) and higher than pure BTNEN (94 °C). The SEM images revealed that the cocrystal has got a plate morphology, which is different from its pure components. The shifts in the FT‐IR spectrum of the cocrystal in comparison to the pure substances prove the formation of intermolecular hydrogen bonding. Powder X‐ray diffraction (PXRD) spectra revealed that the cocrystal is different from the raw materials. In addition, impact sensitivity test confirmed that the sensitivity of BTNEN/HMX was effectively decreased in comparison to BTNEN. The density of the product was measured to be 1.93 g cm−3 and based on the density value, the detonation velocity and detonation pressure were calculated to be 9.38 km s −1 and 42.95 GPa, respectively.

In order to design a new energetic material with desirable performance, it is necessary to know its detonation performance. This study, exhibits a linear relationship between detonation velocity of energetic cocrystals and their molecular structure through quantitative structure property relationship (QSPR) method. The methodology of this research affords a new model which can relate the detonation velocity of energetic cocrystals to their several molecular structural descriptors. Moreover, this method supposes that the detonation velocity of energetic cocrystals is a function of n N , Mw, n C /n H , and

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