Thermochemical properties of 4-N,N-dialkylamino-7-nitrobenzofurazan derivatives (alkyl = methyl, ethyl)

• Combustion of 4-N,N-dialkylamino-7-nitrobenzofurazan by static bomb calorimetry.
• Enthalpies of sublimation of 4-N,N-dialkylamino-7-nitrobenzofurazan.
• Gaseous enthalpies of formation of 4-N,N-dialkylamino-7-nitrobenzofurazan.
• Comparison between experimental and calculated (G3(MP2)//B3LYP approach) enthalpies of formation, in the gaseous phase.

The standard (p° = 0.1 MPa) molar enthalpies of formation, at T = 298.15 K, in the gaseous phase, for two nitrobenzofurazan derivatives, 4-N,N-dimethylamino-7-nitrobenzofurazan (DMANBF) and 4-N,N-diethylamino-7-nitrobenzofurazan (DEANBF), were derived from their enthalpies of combustion and sublimation, obtained by static bomb calorimetry and by the Knudsen effusion technique, respectively. The results are compared with the corresponding data calculated by the G3(MP2)//B3LYP approach. Computationally, the molecular structures of both compounds were established and the geometrical parameters were determined at the B3LYP/6-31G(d) level of theory.