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: | V11 | |
|---|---|---|
| Name: | 1,1,3,3-TETRAMETHYLBUTYL PEROXY-2-ETHYLHEXANOATE | |
| Description: | ||
| Labels: | ||
| CAS: | 22288-43-3 | |
| InChi Code: | InChI=1S/C16H32O3/c1-8-10-11-13(9-2)14(17)18-19-16(6,7)12-15(3,4)5/h13H,8-12H2,1-7H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -859.428 |
experimental value |
| -894 |
Eq4: Model for organic peroxides (Test set) |