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: | mol2 | |
|---|---|---|
| Name: | 1,1,1,6,6,6-hexanitro-3-hexyne | |
| Description: | ||
| Labels: | ||
| CAS: | 89324-42-5 | |
| InChi Code: | InChI=1S/C6H4N6O12/c13-7(14)5(8(15)16,9(17)18)3-1-2-4-6(10(19)20,11(21)22)12(23)24/h3-4H2 |
Properties
h50: Impact sensitivity [cm]
| Value | Source or prediction |
|---|---|
| 7 |
experimental value |
log_h50: Impact sensitivity as log h50% [log(cm)]
| Value | Source or prediction |
|---|---|
| 0.85 |
experimental value |
| 0.88 |
Eq.11: Model for nitroaliphatic compounds with constitutional descriptors (Training set) |