Analysis of thermal hazards of tert-butylperoxy-2-ethylhexyl carbonate by calorimetric technique

Tert-butylperoxy-2-ethylhexyl carbonate (TBEC) is a colorless clear liquid with the molecular formula of C₁₃H₂₆O₄, and it is often used as an initiator in polystyrene production. However, it has a high degree of thermal sensitivity. In order to study the thermal hazard of TBEC, the theoretical and experimental methods were combined to yield results. In the theoretical section, the bond energies of TBEC were calculated by Gaussian16 software to analyze the instability of TBEC from the microscopic point of view. In the experimental section, the combustion test, Easy Max and Phi-tec II were utilized to study the thermal characteristic of TBEC. The adiabatic kinetic parameters were calculated; then time to maximum rate under adiabatic conditions (TMR_ad) and self-accelerated decomposition temperature (SADT) were also estimated. The results demonstrate that TBEC can evaporate to produce combustible gas during heating, and will burn violently when encountering an ignition source. According to the calculation results, the activation energy (E_a) of TBEC under adiabatic conditions is 156.16 kJ mol⁻¹. And based on the value of SADT, the ambient temperature during storage and transportation of TBEC should be lower than 51.83 °C. The results can help designers decide whether it is necessary to take extra measures to reduce risk.