In order to obtain a better understanding of thermal substituent effects in 1,2,4-triazole-3-one (TO), the thermal behavior
of 1,2,4-triazole, TO, as well as urazole and the decomposition mechanism of TO were investigated. Thermal substituent effects
were considered using thermogravimetry/differential thermal analysis, sealed cell differential scanning calorimetry, and molecular
orbital calculations. The onset temperature of 1,2,4-triazole was higher than that of TO and urazole. Analyses of evolved
decomposition gases were carried out using thermogravimetry–infrared spectroscopy and thermogravimetry–mass spectrometry.
The gases evolved from TO were determined as HNCO, HCN, N2, NH3, CO2, and N2O.
1,2,4-triazole-3-one (TO) and guanidine nitrate (GN) have the potential to be used as alternative gas-generating agents. To
obtain a better understanding of thermal decomposition properties of TO/GN mixtures, sealed cell differential scanning calorimetry,
thermogravimetry–differential thermal analysis–infrared spectroscopy (TG–DTA–IR), and thermogravimetry–differential thermal
analysis–mass spectrometry (TG–DTA–MS) were carried out. The endothermic peak and onset temperatures of TO/GN mixtures were
lower than those of individual TO and GN. TG–DTA–IR and TG–DTA–MS showed that the mass of TO/GN mixtures decreased with heat
generation and N2 evolved as the major gas during thermal decomposition. The interaction between TO and nitric acid from the dissociation of
GN is proposed for the thermal decomposition of TO/GN mixtures.