Prana, V.; Rotureau, P.; André, D.; Fayet, G.; Adamo, C. Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides. Mol. Inform. 2017, 36, 1700024.
Compound
| ID: | T11 | |
|---|---|---|
| Name: | TERT-BUTYL CUMYL PEROXIDE | |
| Description: | ||
| Labels: | ||
| CAS: | 3457-61-2 | |
| InChi Code: | InChI=1S/C13H20O2/c1-12(2,3)14-15-13(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -1075.5 |
experimental value |
| -1129 |
Eq4: Model for organic peroxides (Training set) |