Thermal decomposition of 2-pinane hydroperoxide: Kinetics, mechanism and stability studies

Haijun Cheng, Suyi Dai, Huatian Chen, Yuancheng Ning, Yibo Mo, Li Ma, Xiongmin Liu and Fang Lai

Energy, 2025, vol. 314, issue C

Abstract: Although 2-pinane hydroperoxide (PHP) is a crucial intermediate in linalool synthesis, its thermal safety has received insufficient attention. This study utilized DSC and MCPVT to investigate the thermal decomposition characteristics, kinetics, and stability of PHP. The thermal decomposition of PHP proceeds via a first-order reaction, with an activation energy of approximately 110.0 kJ/mol. At a DSC heating rate of 10.0 °C/min, the thermal decomposition parameters of PHP were determined as follows: an initial reaction temperature (Ta) of 114.5 °C, an onset exothermic temperature (Tonset) of 148.0 °C, and an exothermic heat per unit mass (ΔH) of 1480.1 J/g. The primary products of PHP thermal decomposition are 1-(2,2-dimethyl-3-ethylcyclobutyl)ethanone, pinonaldehyde, 2,3-pinanediol, nopinone, and pinano. The thermal decomposition mechanism of PHP was elucidated based on Gaussian09 calculations and product analysis. Based on the temperature and pressure characteristics obtained from MCPVT and simulations conducted using Materials Studio, PHP is prone to thermal runaway reactions. The presence of acidic and basic impurities adversely affects the stability of PHP. The surge in system pressure is attributed to the small combustible gas molecules generated during the decomposition of PHP.

Keywords: 2-Pinane hydroperoxide; Thermokinetic; Thermal decomposition mechanism; Molecular simulations; Thermal stability (search for similar items in EconPapers)
Date: 2025
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Persistent link: https://EconPapers.repec.org/RePEc:eee:energy:v:314:y:2025:i:c:s0360544224039951

DOI: 10.1016/j.energy.2024.134217

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