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: | V12 | |
|---|---|---|
| Name: | TERT-BUTYL 2-ETHYLPEROXYBUTYRATE | |
| Description: | ||
| Labels: | ||
| CAS: | 2550-33-6 | |
| InChi Code: | InChI=1S/C10H20O3/c1-6-8(7-2)9(11)12-13-10(3,4)5/h8H,6-7H2,1-5H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -1237.6 |
experimental value |
| -1259 |
Eq4: Model for organic peroxides (Test set) |