Thermochemical stability: A comparison between experimental and predicted data |
| |
| Institution: | 1. INNOVHUB, Divisione Stazione Sperimentale per i Combustibili, viale A. De Gasperi, 3, 20097 S. Donato M.se, Italy;2. Politecnico di Milano, Dipartimento di Chimica, Materiali e Ingegneria Chimica “G. Natta”, via Mancinelli 7, 20131 Milano, Italy;3. Università degli Studi dell’Insubria, Dipartimento di Scienza e Alta Tecnologia, via G.B. Vico 46, 21100 Varese, Italy;1. Department of Physical Chemistry, Kazan Federal University, 420008 Kazan, Russia;2. Department of Physical Chemistry and Department “Science and Technology of Life, Light and Matter”, University of Rostock, D-18059 Rostock, Germany;3. Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal;4. Chemical Technology Department, Samara State Technical University, Samara 443100, Russia;1. Research Institute for Fragrance Materials Inc., 50 Tice Boulevard, Woodcliff Lake, NJ, 07677, USA;2. Member RIFM Expert Panel, Columbia University Medical Center, Department of Dermatology, 161 Fort Washington Ave., New York, NY, 10032, USA;3. Member RIFM Expert Panel, Malmo University Hospital, Department of Occupational & Environmental Dermatology, Sodra Forstadsgatan 101, Entrance 47, Malmo, SE, 20502, Sweden;4. Member RIFM Expert Panel, School of Natural Resources & Environment, University of Michigan, Dana Building G110, 440 Church St., Ann Arbor, MI, 58109, USA;5. Member RIFM Expert Panel, Fraunhofer Institute for Toxicology and Experimental Medicine, Nikolai-Fuchs-Strasse 1, 30625, Hannover, Germany;6. Member RIFM Expert Panel, University of Sao Paulo, School of Veterinary Medicine and Animal Science, Department of Pathology, Av. Prof. dr. Orlando Marques de Paiva, 87, Sao Paulo, CEP 05508-900, Brazil;7. Member RIFM Expert Panel, University of Wuerzburg, Department of Toxicology, Versbacher Str. 9, 97078, Würzburg, Germany;8. Member RIFM Expert Panel, Oregon Health Science University, 3181 SW Sam Jackson Park Rd., Portland, OR, 97239, USA;9. Member RIFM Expert Panel, Vanderbilt University School of Medicine, Department of Biochemistry, Center in Molecular Toxicology, 638 Robinson Research Building, 2200 Pierce Avenue, Nashville, TN, 37232-0146, USA;10. Member of RIFM Expert Panel, University of Pennsylvania, Perelman School of Medicine, Center of Excellence in Environmental Toxicology, 1316 Biomedical Research Building (BRB) II/III, 421 Curie Boulevard, Philadelphia, PA, 19104-3083, USA;11. Member RIFM Expert Panel, The University of Tennessee, College of Veterinary Medicine, Department of Comparative Medicine, 2407 River Dr., Knoxville, TN, 37996- 4500, USA;12. Member RIFM Expert Panel, Department of Pharmacology, University of Arizona, College of Medicine, 1501 North Campbell Avenue, P.O. Box 245050, Tucson, AZ, 85724-5050, USA;13. Member RIFM Expert Panel, The Journal of Dermatological Science (JDS), Department of Dermatology, Hamamatsu University School of Medicine, 1-20-1 Handayama, Higashi-ku, Hamamatsu, 431-3192, Japan;1. Laboratório Associado de Plasma (LAP), Instituto Nacional de Pesquisas Espaciais (INPE)/MCT, CP 515, São José dos Campos, São Paulo CEP 1224 7-9 70, Brazil;2. Universidade de Santa Catarina, Departamento de Engenharia Mecanica, 88040-900 Florianopolis, Santa Catarina, Brazil;3. Università di Perugia, Dipartimento di Chimica, Biologia e Biotecnologie, 06123 Perugia, Italy;4. Universidade de Brasìlia, Instituto de Fìsica – Campus Universitàrio Darcy Ribeiro, Brasìlia, Brazil;5. Consiglio Nazionale delle Ricerche, Istituto di Struttura della Materia, 00016 Roma, Italy;6. Instituto de Física, Universidade Federal da Bahia, 40210 Salvador, Brazil;1. Federal University of São Carlos, Materials Engineering Department, Materials Microstructure Engineering Group (GEMM), FIRE Associate Laboratory, Rod. Washington Luiz, km 235, São Carlos, SP 13565-905, Brazil;2. Magnesita Refratários S.A., Research and Development Center, Contagem, MG 32210-900, Brazil;1. Centro de Investigação em Química, Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, P-4169-007 Porto, Portugal;2. Instituto de Ciências Biomédicas Abel Salazar, ICBAS, University of Porto, Rua de Jorge Viterbo Ferreira, 228, 4050-313 Porto, Portugal |
| |
| Abstract: | The first step to be performed during the development of a new industrial process should be the assessment of all hazards associated to the involved compounds. Particularly, the knowledge of all substances thermochemical parameters is a primary feature for such a hazard evaluation. CHETAH (CHEmical Thermodynamic And Hazard evaluation) is a prediction software suitable for calculating potential hazards of chemicals, mixtures or a single reaction that, using only the structure of the involved molecules and Benson's group contribution method, is able to calculate heats of formation, entropies, Gibbs free energies and reaction enthalpies. Because of its ability to predict the potential hazards of a material or mixture, CHETAH is part of the so-called “desktop methods” for early stage chemical safety analysis.In this work, CHETAH software has been used to compile a complete risk database reporting heats of decomposition and Energy Release Potential (ERP) for 342 common use chemicals. These compounds have been gathered into classes depending on their functional groups and similarities in their thermal behavior. Calculated decomposition enthalpies for each of the compounds have also been compared with experimental data obtained with either thermoanalytic or calorimetric techniques (Differential Scanning Calorimeter – DSC – and Accelerating Rate Calorimeter – ARC). |
| |
| Keywords: | CHETAH DSC ARC Energy release potential Classification Risk database |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
