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: | T03 | |
|---|---|---|
| Name: | TERT-BUTYL PEROXY 2-ETHYLHEXANOATE | |
| Description: | ||
| Labels: | ||
| CAS: | 3006-82-4 | |
| InChi Code: | InChI=1S/C12H24O3/c1-6-8-9-10(7-2)11(13)14-15-12(3,4)5/h10H,6-9H2,1-5H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -1194.4 |
experimental value |
| -1123 |
Eq4: Model for organic peroxides (Training set) |