Evaluation of thermal decomposition phenomenon for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane by DSC and VSP2

Abstract

1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane (TMCH), like many organic peroxides (OPs), is generally employed as a polymerization initiator and is also used comprehensively in the manufacturing process. There are two peroxy groups (–O–O–) in TMCH’s structure, so the entropy of TMCH is relatively higher than other OPs. Therefore, TMCH may release enormous amounts of energy when it decomposes and may cause serious accidents, including runaway reaction, fire, explosion, and toxic release. The aim of this study was to appraise the thermokinetic parameters of TMCH, such as heat of decomposition (ΔH d), exothermic onset temperature (T 0), maximum pressure and temperature ( P max and T max ), and other safety parameters by vent sizing package 2 (VSP2) and differential scanning calorimetry (DSC). ΔH d of TMCH is detected by DSC averaging 1103 J g−1, and apparent activation energy (E a) of different mass% of TMCH, such as 20, 25, and 30 mass%, were evaluated as 154.45, 150.07, and 142.98 kJ mol−1, respectively. Furthermore, we applied a novel advanced kinetics software to simulate the thermokinetic parameters of TMCH. According to this study, we can not only grasp the thermal properties and runaway reaction of TMCH, but also build up a safer process design to prevent and mitigate the runaway reaction.