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: | T09 | |
|---|---|---|
| Name: | TERT-BUTYL PEROXYBENZOATE | |
| Description: | ||
| Labels: | ||
| CAS: | 614-45-9 | |
| InChi Code: | InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -1549.7 |
experimental value |
| -1442 |
Eq4: Model for organic peroxides (Training set) |