10967/209 - QDB Compounds

QsarDB Repository

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:mol36
Name:1,1,1,6,6,6-hexanitro-3-hexene
Description:
Labels:
CAS:62115-85-9
InChi Code:InChI=1S/C6H6N6O12/c13-7(14)5(8(15)16,9(17)18)3-1-2-4-6(10(19)20,11(21)22)12(23)24/h1-2H,3-4H2

Properties

h50: Impact sensitivity [cm]

ValueSource or prediction
17

experimental value

log_h50: Impact sensitivity as log h50% [log(cm)]

ValueSource or prediction
1.23

experimental value

1.06

Eq.11: Model for nitroaliphatic compounds with constitutional descriptors (Validation set)