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: | V04 | |
|---|---|---|
| Name: | TERT-AMYL PEROXY-2-ETHYLHEXANOATE | |
| Description: | ||
| Labels: | ||
| CAS: | 686-31-7 | |
| InChi Code: | InChI=1S/C13H26O3/c1-6-9-10-11(7-2)12(14)15-16-13(4,5)8-3/h11H,6-10H2,1-5H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -1093.9 |
experimental value |
| -1061 |
Eq4: Model for organic peroxides (Test set) |