Property Predictions for Nitrate Salts with Nitroxy-Functionalized Cations

摘要

To examine a hypothesis that the thermal stability of an organic nitrate salt would correlate with the Gibbs free energy difference (Gr(298)) between it and expected products of the first step of its decomposition, computationally based Gr(298) estimates were obtained for relevant salts whose responses to thermal loads have been reported. The data acquired generally supports the hypothesis. Considered to be thermally stable if they exhibited 1% mass loss after being held at 75 C for 24 h or if their decomposition did not onset in a differential scanning calorimetry experiments at a temperature below 150 C, salts for whom negative Gr(298) estimates were calculated usually met the criteria while those for whom positive Gr(298) estimates were calculated usually did not. The results indicate that it is unlikely that nitrate salts having cations with more than two nitroxy groups will be stable for 24 h at 75 C. Enthalpy of formation and density estimates were also obtained for all salts considered in the study.