Detection method of self-accelerating decomposition temperature of organic peroxide

Abstract

The invention discloses a detection method of the self-accelerating decomposition temperature of organic peroxide. The detection method comprises the following steps: (1) collecting and classifying common organic peroxide; (2) optimizing the structure of the same type of organic peroxide, and calculating the chemical structure parameter of the organic peroxide; (3) constructing a SADT (Self Accelerating Decomposition Temperature) prediction model and the evaluation of the model; (4) carrying out internal authentication on the constructed model; (5) defining the optimal applicable range of the model; and (6) carrying out quick analysis and prediction on the organic peroxide at an unknown self-accelerating decomposition temperature. Through a QSAR (Quantitative Structure Activity Relationship) model method, the self-accelerating decomposition temperature of the unknown organic peroxide is detected, the situation of parameter shortage is solved, the deficiency of the high danger coefficient of the traditional method is overcome, and the accuracy of the obtained self-accelerating decomposition temperature parameter is improved. The method is safe, simple in operation, short in period, uniform in period and low in dependency and greatly reduces the loss of financial resources and material resources.

Description

Technical field [0001] The invention relates to the field of predicting thermal risk parameters of organic peroxides, in particular to predicting and evaluating the self-accelerating decomposition temperature SADT of organic peroxides by using organic peroxide quantitative structure-property (QSAR) research. Background technique [0002] Organic peroxides are a class of unstable substances that decompose or explode when heated. The structure includes one or more peroxy bonds (-O-O-), which is equivalent to one or two H in H-O-O-H being replaced by other functional groups or atomic groups. The peroxy bond (-OO-) has a very low bond energy (20-50kcal / mol), so organic peroxides are very unstable and are particularly prone to decomposition to generate free radicals. They are often used as catalysts or initiators for free radical polymerization. . Organic peroxides can undergo decomposition reactions at lower temperatures. When the heat generated by the decomposition reactions canno...

AI Technical Summary

Problems solved by technology

The original intention of QSAR is to predict the properties of untested compounds. The organic peroxide QSAR method associates its own structural parameters with its own dangerous properties, which can not only reduce the risk in the research process, but also quickly obtain the risk we need parameters, overcome the shortcomings of large doses, long experimental period, low safety factor, etc.

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