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:mol24
Name:bis(trinitroethyl) fumarate
Description:
Labels:
CAS:813-83-2
InChi Code:InChI=1S/C8H6N6O16/c15-5(29-3-7(9(17)18,10(19)20)11(21)22)1-2-6(16)30-4-8(12(23)24,13(25)26)14(27)28/h1-2H,3-4H2/b2-1+

Properties

h50: Impact sensitivity [cm]

ValueSource or prediction
14

experimental value

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

ValueSource or prediction
1.15

experimental value

1.42

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