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: | T18 | |
|---|---|---|
| Name: | 2,2-DI(TERT-BUTYLPEROXY)BUTANE | |
| Description: | ||
| Labels: | ||
| CAS: | 2167-23-9 | |
| InChi Code: | InChI=1S/C12H26O4/c1-9-12(8,15-13-10(2,3)4)16-14-11(5,6)7/h9H2,1-8H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -2138.2 |
experimental value |
| -1832 |
Eq4: Model for organic peroxides (Training set) |