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: | mol50 | |
|---|---|---|
| Name: | Bis-(2,2,2-trinitro-ethyl)-4,4-dinitroheptanedioate | |
| Description: | Name in the article: Bis-(2,2,2-trinitro-ethyl)-4,4-dinitro-ethyl)-4,4-Dinitroheptanedioate | |
| Labels: | ||
| CAS: | 71706-46-2 | |
| InChi Code: | InChI=1S/C11H12N8O20/c20-7(38-5-10(14(26)27,15(28)29)16(30)31)1-3-9(12(22)23,13(24)25)4-2-8(21)39-6-11(17(32)33,18(34)35)19(36)37/h1-6H2 |
Properties
h50: Impact sensitivity [cm]
| Value | Source or prediction |
|---|---|
| 68 |
experimental value |
log_h50: Impact sensitivity as log h50% [log(cm)]
| Value | Source or prediction |
|---|---|
| 1.83 |
experimental value |
| 1.79 |
Eq.11: Model for nitroaliphatic compounds with constitutional descriptors (Validation set) |