Thermal Behavior and Stability of 2,4-Dinitro-2,4-Diazapentane

High-pressure DSC was employed to investigate the thermal decomposition of 2,4-dinitro-2,4-diazapentane (DNDA5), showing that pressurization shifts the main exothermic process to higher temperatures. Multi-rate kinetic analyses using peak-based and model-free isoconversional methods give a mean activation energy of 212 kJ·mol−1 over α = 0.1–0.8 and a pre-exponential factor of 2.8 × 1019 s−1. Gaussian calculations coupled with condensed-phase FT-IR suggest that decomposition is initiated by C–H bond scission. The heat of combustion and isobaric heat capacity were determined by oxygen-bomb calorimetry and C80 microcalorimetry, and a near-ambient Cp–T correlation was fitted for screening-level thermal-safety assessment. Using these thermokinetic and thermophysical data, TSADT and Tb were evaluated as 213.68°C and 227.51°C, respectively, with an adiabatic time-to-explosion of 112.3 s. DSC compatibility screening further indicates that DNDA5 is compatible with NC, NQ, and RDX at a 1:1 mass ratio (|ΔTp|