10967/209 - QDB Compounds

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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:mol38
Name:5,5,5-trinitro-2-pentanone
Description:
Labels:
CAS:5029-48-1
InChi Code:InChI=1S/C5H7N3O7/c1-4(9)2-3-5(6(10)11,7(12)13)8(14)15/h2-3H2,1H3

Properties

h50: Impact sensitivity [cm]

ValueSource or prediction
125

experimental value

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

ValueSource or prediction
2.1

experimental value

1.83

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

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