Chemical Properties of 2,4,6-Tripicryltriazine (CAS 49753-54-0)

InChI

InChI=1S/C21H6N12O18/c34-25(35)7-1-10(28(40)41)16(11(2-7)29(42)43)19-22-20(17-12(30(44)45)3-8(26(36)37)4-13(17)31(46)47)24-21(23-19)18-14(32(48)49)5-9(27(38)39)6-15(18)33(50)51/h1-6H

InChI Key

FBPVIIPYBVZWJZ-UHFFFAOYSA-N

Formula

C21H6N12O18

SMILES

O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2nc(-c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])nc(-c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])n2)c([N+](=O)[O-])c1

Molecular Weight¹

714.34

CAS

49753-54-0

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-9439.10; -9417.70]	kJ/mol
ΔcH°solid	-9417.70 ± 7.00	kJ/mol	NIST
ΔcH°solid	-9439.10 ± 7.10	kJ/mol	NIST
ΔfH°solid	[296.50; 318.00]	kJ/mol
ΔfH°solid	296.50 ± 7.00	kJ/mol	NIST
ΔfH°solid	318.00 ± 17.00	kJ/mol	NIST
log10WS	-14.43		Crippen Calculated Property
logPoct/wat	4.046		Crippen Calculated Property
McVol	398.430	ml/mol	McGowan Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to 2,4,6-Tripicryltriazine.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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