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:mol41
Name:trinitroethyl 2,2-dinitropropyl carbonate
Description:
Labels:
CAS:79912-60-0
InChi Code:InChI=1S/C6H7N5O13/c1-5(7(13)14,8(15)16)2-23-4(12)24-3-6(9(17)18,10(19)20)11(21)22/h2-3H2,1H3

Properties

h50: Impact sensitivity [cm]

ValueSource or prediction
15

experimental value

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

ValueSource or prediction
1.18

experimental value

1.62

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