Zohari, N; Mohammadkhani, FG in [Zohari, Narges; Mohammadkhani, Faezeh Ghiasvand] Malek Ashtar Univ Technol, Chem, Fac Chem & Chem Engn, Shahid Shaabanloo St, Tehran 158751774, Iran published Detonation Velocity Assessment of Energetic Cocrystals Using QSPR Approach in 2020.0, Cited 39.0. Computed Properties of C2H4N4. The Name is 1H-1,2,4-Triazol-5-amine. Through research, I have a further understanding and discovery of 61-82-5.
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 n(O)/n(H). The new correlation is acquired on the basis of calculated data of detonation velocities of 40 cocrystals through reliable methods as training set. The R-2 or determination coefficient of the obtained correlation is 0.952. The new correlatoion provides an appropriate estimation for further 12 energetic cocrystals as test set. Meanwhile, the root mean square and average absolute deviation of a newly introduced correlation were found to be 0.398 and 0.308 km center dot s(-1), respectively. As a matter of fact, it is conceivable to design novel energetic cocrystals by the utility of the proposed correlation.
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Reference:
Article; Safari, Niloufar; Shirini, Farhad; Tajik, Hassan; Journal of Molecular Structure; vol. 1201; (2020);,
1,2,3-Triazole – Wikipedia,
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