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:T38
Name:1,1,1,18,18,18-Hexanitro-3,16-dioxa-4,15-dioxo-5,8,11,14-tetranitroazaoctadecane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H16N14O24/c27-9(49-7-11(17(29)30,18(31)32)19(33)34)15(25(45)46)5-3-13(23(41)42)1-2-14(24(43)44)4-6-16(26(47)48)10(28)50-8-12(20(35)36,21(37)38)22(39)40/h1-8H2

Properties

log_h50%: Impact sensitivity [cm]

ValueSource or prediction
1.28

experimental value

1.33

Eq6: Model for nitramines (Training set)