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:mol5
Name:2,2,4,6,6-pentanitroheptane
Description:
Labels:
CAS:2016-73-1
InChi Code:InChI=1S/C7H11N5O10/c1-6(9(15)16,10(17)18)3-5(8(13)14)4-7(2,11(19)20)12(21)22/h5H,3-4H2,1-2H3

Properties

h50: Impact sensitivity [cm]

ValueSource or prediction
56

experimental value

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

ValueSource or prediction
1.75

experimental value

1.85

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