4.4 Article Proceedings Paper

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

Journal

CHEMICAL ENGINEERING & TECHNOLOGY
Volume 38, Issue 4, Pages 645-650

Publisher

WILEY-V C H VERLAG GMBH
DOI: 10.1002/ceat.201400548

Keywords

Differential scanning calorimetry; Predictive models; Quantitative structure-property relationships; Thermal stability

Funding

  1. Swiss Commission for Technology and Innovation [14711.1 PFIW-IW]

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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.

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