Prediction of the self-accelerating decomposition temperature of organic peroxides using QSPR models

Wang, Beibei; Yi, Hang; Xu, Kaili; Wang, Qingsheng

doi:10.1007/s10973-016-5922-8

Cited by 51 publications

(30 citation statements)

References 27 publications

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“…The self‐accelerating decomposition temperature ( SADT ) is the minimum ambient temperature at which the temperature of the packaged article does not exceed 6.0 °C after self‐accelerating decomposition within 7.0 days, and can be used to reflect the thermal hazard parameters of the packaged article, playing an important guiding role in road transportation of dangerous chemicals. The microcalorimetric thermal experimental data and kinetic parameter of BPO were received from the previous work, the self‐accelerated decomposition temperature of BPO was predicted by AKTS software.…”

Section: Resultsmentioning

confidence: 99%

Thermal Decomposition Behavior and Thermal Hazard of Benzoyl Peroxide under Different Environmental Conditions

Tan

Shang

et al. 2020

ChemistrySelect

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Thermal decomposition characteristics of benzoyl peroxide (BPO) were preliminary studied by differential scanning calorimetry (DSC), microcalorimeter (C600) and high‐pressure calorimeter (DSC 204 HP). DSC and C600 were used to research the effect of thermal history on the thermal decomposition characteristics of BPO. The time to maximum rate under adiabatic conditions (TMRad) and the self‐accelerating decomposition temperature (SADT) were calculated by combining with the thermal equilibrium equation. The results reveal that the initial decomposition temperature, the highest decomposition temperature and the decomposition completion temperature of BPO increased with the increase of heating rate. The mass scale and thermal history have significant effects on its thermal decomposition. The apparent activation energy of the BPO was calculated by the Kissinger method to be 146.8 kJ mol−1, the apparent activation energy calculated by Friedman method presents that BPO has different apparent activation energy at different stages of the reaction. TD2, TD4, TD8 and TD24 were gained to be 83.5, 80.2, 77.0 and 72.2 °C, respectively. With the increase of the packing quality, the SADT gradually decreased, resulting in a further increased in the risk. To prevent accidents, the initial temperature of BPO should be well governed and massive storage should be avoided.

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Section: Resultsmentioning

confidence: 99%

Thermal Decomposition Behavior and Thermal Hazard of Benzoyl Peroxide under Different Environmental Conditions

Tan

Shang

et al. 2020

ChemistrySelect

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“…[35][36][37][38][39][40][41] Basis of the CORAL models involves (a) molecular structure represented by SMILES; and (b) numerical data on an endpoint. Most of QSPR models need additional data 1,34,46 such as data on physicochemical properties, various molecular descriptors, as well as descriptors of quantum chemistry. In other words, building up CORAL models as rule is more convenient for practical applying.…”

Section: Resultsmentioning

confidence: 99%

Prediction of the self‐accelerating decomposition temperature of organic peroxides

Achary

Toropova

Toropov

2020

Process Safety Progress

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The decomposition of the organic peroxide is exothermic, and that heat can be utilized for the desired or expected reactions by the polymers or emulsion. However, the unwanted decomposition of these peroxides (when present alone not with other polymers or emulsions) generates heat which is not dissipated properly and can cause serious problems. Looking at these obvious disadvantages one would be convinced that, there is an urgent and desirable requirement for the development of alternate reliable methods to predict self-accelerating decomposition temperature (SADT) for organic peroxides. Predictions for SADT were built with a dataset of organic peroxides by the application of the criterion of "Index of Ideality of Correlation (IIC)." Here, the advantage of the target functions which are calculated with taking into account the IIC is demonstrated. The IIC is a mathematical function of two variables: (a) correlation coefficient; and (b) MAE.

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“…The localizedorbital locator can not only analyze the problems of localization and delocalization, but also characterize the chemical bonds. In this paper, all the calculations have been completed by the Gaussian 09 (Gaussian Inc., Wallingford CT) [30][31][32][33] program and the images have been drawn by using the Gaussian view, ChemDraw. [34][35][36]…”

Section: Calculation Methodsmentioning

confidence: 99%

CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5

Xu¹,

Yang²,

Li³

et al. 2017

Quim. Nova

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Dichlorodimethylsilane is the most important raw material for the preparation of organic silicon materials. Currently, the preparation of dichlorodimethylsilane is mainly based on disproportionation method. This method can turn wastes (by-products) into treasures but the mechanism is still indeterminate. In this study, MP2/6-311++G (3df, 2pd) basis set was used to study the mechanism of the disproportionation for producing dichlorodimethylsilane. Dichlorodimethylsilane is catalyzed by 24T cluster AlCl 3 /ZSM-5 catalyst and modified by (AlCl 2 ) + , and (BCl 2 ) + . The calculation results show that the rate-determining step is the reaction of the catalyst with trimethylchlorosilane. The activation energy of the rate-determining step of main reaction is: 393.83, 427.73, and 527.61 kJ mol -1 , respectively. The structure analysis, activation energy analysis and LOL analysis for different catalysts all show that the catalytic effect of unmodified AlCl 3 /ZSM-5 is better.

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Prediction of the self-accelerating decomposition temperature of organic peroxides using QSPR models

Cited by 51 publications

References 27 publications

Thermal Decomposition Behavior and Thermal Hazard of Benzoyl Peroxide under Different Environmental Conditions

Thermal Decomposition Behavior and Thermal Hazard of Benzoyl Peroxide under Different Environmental Conditions

Prediction of the self‐accelerating decomposition temperature of organic peroxides

CALCULATION OF CATALYTIC REACTIVITY FOR PREPARING DICHLORODIMETHYLSILANE UTILIZING PRE- AND POST-MODIFIED 24T AlCl3/ZSM-5

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