Prana, V.; Fayet, G.; Rotureau, P.; Adamo, C. Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds. J. Hazard. Mater. 2012, 235-236, 169–177.
Compound
| ID: | mol30 | |
|---|---|---|
| Name: | methylene bis-(4,4,4-trinitrobutyramide) | |
| Description: | ||
| Labels: | ||
| CAS: | 71706-39-3 | |
| InChi Code: | InChI=1S/C9H12N8O14/c18-6(1-3-8(12(20)21,13(22)23)14(24)25)10-5-11-7(19)2-4-9(15(26)27,16(28)29)17(30)31/h1-5H2,(H,10,18)(H,11,19) |
Properties
h50: Impact sensitivity [cm]
| Value | Source or prediction |
|---|---|
| 113 |
experimental value |
log_h50: Impact sensitivity as log h50% [log(cm)]
| Value | Source or prediction |
|---|---|
| 2.05 |
experimental value |
| 1.93 |
Eq.11: Model for nitroaliphatic compounds with constitutional descriptors (Training set) |