Predictive Models for Thermal Behavior of Chemicals with Quantitative Structure-Property Relationships

Most processes in the chemical industry involve potentially hazardous steps. It is thus of critical importance to perform risk assessments and to know the thermal behavior of the chemicals at stake. A widely used thermal analysis, differential scanning calorimetry, allows verifying if the compounds...

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Bibliographic Details
Published in:Chemical engineering & technology 2015-04, Vol.38 (4), p.645-650
Main Authors: Baati, Nadia, Nanchen, Annik, Stoessel, Francis, Meyer, Thierry
Format: Article
Language:English
Subjects:
Chemical engineering
Chemical industries
Computer simulation
Design engineering
Differential scanning calorimetry
Mathematical models
Predictive models
Quantitative structure-property relationships
Risk assessment
Safety measures
Thermal stability
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Summary:Most processes in the chemical industry involve potentially hazardous steps. It is thus of critical importance to perform risk assessments and to know the thermal behavior of the chemicals at stake. A widely used thermal analysis, differential scanning calorimetry, allows verifying if the compounds are stable towards heat or if they decompose above certain temperatures. This information helps setting the appropriate handling and storage conditions for safe operations. The time and resources needed for these experimental investigations would be reduced if the testing phase could be better targeted and guided using reliable predictive methods. This work helps to answer these needs by proposing predictive models for thermal stability based on the quantitative structure‐property relationships method. Chemicals involved in a process should be thoroughly characterized in order to properly design and implement appropriate safety measures. Experiments demanding resources could be lightened through predictive simulations. Application of predictive quantitative structure‐property relationship to differential scanning calorimetry data offers early estimations of chemicals' thermal stability.
ISSN:0930-7516
1521-4125
DOI:10.1002/ceat.201400548