10967/231 - QDB Compounds

QsarDB Repository

Fayet, G.; Rotureau, P. Development of simple QSPR models for the impact sensitivity of nitramines. J. Loss Prev. Process Ind. 2014, 30, 1–8.

Compound

ID:V20
Name:1,4-Bis-(5,5,5-trinitro-2-nitrazapentanoate)-2-butyne
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H12N10O20/c23-9(13(21(37)38)5-3-11(15(25)26,16(27)28)17(29)30)41-7-1-2-8-42-10(24)14(22(39)40)6-4-12(18(31)32,19(33)34)20(35)36/h3-8H2

Properties

log_h50%: Impact sensitivity [cm]

ValueSource or prediction
1.2

experimental value

1.52

Eq6: Model for nitramines (Test set)