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:T40
Name:2,2-Dinitropropanediol-bis-(5,5-dinitro-2-nitraza-hexanoate)
Description:
Labels:
CAS:
InChi Code:InChI=1S/C13H18N10O20/c1-11(16(26)27,17(28)29)3-5-14(22(38)39)9(24)42-7-13(20(34)35,21(36)37)8-43-10(25)15(23(40)41)6-4-12(2,18(30)31)19(32)33/h3-8H2,1-2H3

Properties

log_h50%: Impact sensitivity [cm]

ValueSource or prediction
2.14

experimental value

1.72

Eq6: Model for nitramines (Training set)