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: | T20 | |
|---|---|---|
| Name: | 2,5-DI(TERT-BUTYLPEROXY)-2,5-DIMETHYL-3-HEXYNE | |
| Description: | ||
| Labels: | ||
| CAS: | 1068-27-5 | |
| InChi Code: | InChI=1S/C16H30O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h1-10H3 |
Properties
dH_C: Heat of decomposition [J/g]
| Value | Source or prediction |
|---|---|
| -1777.1 |
experimental value |
| -1683 |
Eq4: Model for organic peroxides (Training set) |