Prediction of thermal hazards of chemical reactions |
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| Institution: | 1. Humperdinckweg 18, 65812 Bad Soden/Ts, Germany;2. Dow Chemical Co., Midland, MI 48667, USA;3. Department of Chemical Engineering, University of South Alabama, Mobile, AL 36688-0002, USA;1. Doctoral Program, Department of Safety, Health, and Environmental Engineering, National Yunlin University of Science and Technology (YunTech), 123, University Rd., Sec. 3, Douliou, Yunlin 64002, Taiwan, ROC;2. Department of Safety, Health, and Environmental Engineering, YunTech, 123, University Rd., Sec. 3, Douliou, Yunlin 64002, Taiwan, ROC;3. Department of Occupational Safety and Health, China Medical University, Taichung 404, Taiwan, ROC;4. Department of Occupational Safety and Health, Jen-Teh Junior College of Medicine, Nursing and Management, 1, Jen-Teh Rd., Houlong, Miaoli 35665, Taiwan, ROC;1. Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113-8656 Tokyo, Japan;2. Production Technology Department, Shionogi & Co., Ltd., 7 Moriyama, Nishine, Kanegasaki-cho, Isawa-gun, 029-4503 Iwate, Japan;3. Kanegasaki Plant, Shionogi & Co., Ltd., 7 Moriyama, Nishine, Kanegasaki-cho, Isawa-gun, 029-4503 Iwate, Japan;1. College of Safety Science and Engineering, Nanjing Tech University, Nanjing, 210009, Jiangsu, China;2. Jiangsu Key Laboratory of Hazardous Chemicals Safety and Control, Nanjing, 211800, Jiangsu, China;3. Center for Process Safety and Industrial Disaster Prevention, School of Engineering, National Yunlin University of Science and Technology, 123, University Rd., Sec. 3, Douliou, 64002, Yunlin, Taiwan, ROC |
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| Abstract: | A large number of products of the chemical industry are produced using potentially hazardous reactions. The experimental investigation of the hazards of all reactions involved in production processes would be very expensive. The primary reactions—desired reactions which are part of the process—and the secondary reactions—undesired successive or side reactions—should both be considered. In this paper the methods of prediction of thermodynamic and kinetic properties of reactions are discussed.Thermodynamic data are of eminent practical importance because low heats of reaction may indicate that no further experimental investigations are necessary. For primary reactions, e.g. polymerization, diazotization and hydrogenation reactions, reaction enthalpies have been obtained by experimental methods. Typical data can be found in the public literature for the different reaction classes. When compared with theoretical thermodynamic data estimated by the chetah computer program, the agreement is satisfactory. chetah implements Benson's second-order group contribution technique (Benson, 1976).For secondary reactions, especially exothermic decomposition reactions, typical heats of reaction—mostly measured by DSC—have been associated with functional groups. Decompositions and other undesired exothermic reactions that proceed from the same functional group, e.g. a nitro group, have about the same heat of reaction.For the estimation using the chetah program, decomposition reactions have to be assumed which are typical for the functional group. The reaction yielding the maximum exothermic reaction energy was selected. The comparison of experimental heats of reaction with estimated data shows satisfactory agreement.In principle it is also possible to predict kinetic data of secondary reactions, but sufficient experimental data are missing. |
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