PRETHEXpro : An innovative tool for PREdicting THermal stabilities and EXplosion PROperties of hazardous chemicals from their molecular structure

• Unité de recherche: INNOSUISSE
• Numéro de projet: 14711.1 PFIW-IW
• Titre du projet anglais: PRETHEXpro : An innovative tool for PREdicting THermal stabilities and EXplosion PROperties of hazardous chemicals from their molecular structure

Description succincte (Allemand)

PRETHEXpro : An innovative tool for PREdicting THermal stabilities and EXplosion PROperties of hazardous chemicals from their molecular structure

Description succincte (Anglais)

PRETHEXpro : An innovative tool for PREdicting THermal stabilities and EXplosion PROperties of hazardous chemicals from their molecular structure

Résumé des résultats (Abstract) (Allemand)

PRETHEXpro project will offer an innovative tool to allow PREdicting THermal stabilities and EXplosion PROperties of chemicals from their molecular structure in order to facilitate risk assessment at the early stages of process design. Thermal stabilities are characterized by Differential Scanning Calorimetry and explosion properties by Minimal Ignition Energy. Predictions are based on Quantitative Structure-Property Relationships: property data and structural descriptors are linked by linear and non-linear regressions, in order to model the needed properties. A predictive tool of safety aspects would be extremely useful for fast estimations and first decisions and would represent a considerable advantage in a competitive market.

Résumé des résultats (Abstract) (Anglais)

PRETHEXpro project will offer an innovative tool to allow PREdicting THermal stabilities and EXplosion PROperties of chemicals from their molecular structure in order to facilitate risk assessment at the early stages of process design. Thermal stabilities are characterized by Differential Scanning Calorimetry and explosion properties by Minimal Ignition Energy. Predictions are based on Quantitative Structure-Property Relationships: property data and structural descriptors are linked by linear and non-linear regressions, in order to model the needed properties. A predictive tool of safety aspects would be extremely useful for fast estimations and first decisions and would represent a considerable advantage in a competitive market.