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:mol26
Name:4,4,4-trinitrobutyric acid anhydride
Description:
Labels:
CAS:7769-34-8
InChi Code:InChI=1S/C8H8N6O15/c15-5(1-3-7(9(17)18,10(19)20)11(21)22)29-6(16)2-4-8(12(23)24,13(25)26)14(27)28/h1-4H2

Properties

h50: Impact sensitivity [cm]

ValueSource or prediction
30

experimental value

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

ValueSource or prediction
1.48

experimental value

1.58

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