Crystal structure, thermodynamic properties and detonation characterization of bis(5-amino-1,2,4-triazol-3-yl)methane

Bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM, C₅H₈N₈) was synthesized and its crystal structure characterized by single-crystal X-ray diffraction; it belongs to the space group Fdd2 (orthorhombic) with Z = 8. The structure of BATZM can be described as a V-shaped molecule with reasonable chemical geometry and no disorder. The specific molar heat capacity (C_p,m) of BATZM was determined using the continuous C_p mode of a microcalorimeter and theoretical calculations, and the C_p,m value is 211.19 J K^-1 mol^-1 at 298.15 K. The relative deviations between the theoretical and experimental values of C_p,m, H_T - H_298.15K and S_T - S_298.15K of BATZM are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM were estimated using the nitrogen equivalent equation according to the experimental density; BATZM has a higher detonation velocity (7954.87 ± 3.29 m s^-1) and detonation pressure (25.72 ± 0.03 GPa) than TNT.