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:mol19
Name:1,1,1,7,7,7-hexanitro-4-heptanone
Description:
Labels:
CAS:15353-11-4
InChi Code:InChI=1S/C7H8N6O13/c14-5(1-3-6(8(15)16,9(17)18)10(19)20)2-4-7(11(21)22,12(23)24)13(25)26/h1-4H2

Properties

h50: Impact sensitivity [cm]

ValueSource or prediction
34

experimental value

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

ValueSource or prediction
1.53

experimental value

1.4

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