Chemical Properties of Hexahydro-1,3,5-trinitroso-1,3,5-triazine (CAS 13980-04-6)

InChI

InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2

InChI Key

HFWOSHMLDRSIDN-UHFFFAOYSA-N

Formula

C3H6N6O3

SMILES

O=NN1CN(N=O)CN(N=O)C1

Molecular Weight¹

174.12

CAS

13980-04-6

Other Names

• 1,3,5-Triazine, hexahydro-1,3,5-trinitroso-
• 1,3,5-Trinitroso-1,3,5-triazine, hexahydro-
• 1,3,5-Trinitrosohexahydro-s-triazine
• 1,3,5-trinitroso-1,3,5-triazacyclohexane
• Hexahydro-1,3,5-s-triazine
• Hexahydro-1,3,5-trinitroso-s-triazine
• N,N',N''-Trinitroso-1,3,5-hexahydrotriazine
• TNOHX
• TTT
• Trinitrosotrimethylenetriamine
• Trinitrosotrimethylentriamin
• s-triazine, hexahydro-1,3,5-trinitroso-

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-2323.90; -2313.30]	kJ/mol
ΔcH°solid	-2316.00	kJ/mol	NIST
ΔcH°solid	-2313.30 ± 2.10	kJ/mol	NIST
ΔcH°solid	-2323.90	kJ/mol	NIST
ΔcH°solid	-2323.90 ± 2.30	kJ/mol	NIST
ΔfH°gas	395.00	kJ/mol	NIST
ΔfH°solid	[285.90; 286.00]	kJ/mol
ΔfH°solid	286.00	kJ/mol	NIST
ΔfH°solid	285.90 ± 2.30	kJ/mol	NIST
ΔsubH°	[113.00; 134.30]	kJ/mol
ΔsubH°	134.30 ± 0.70	kJ/mol	NIST
ΔsubH°	113.00	kJ/mol	NIST
log10WS	-1.72		Crippen Calculated Property
logPoct/wat	-0.177		Crippen Calculated Property
McVol	106.860	ml/mol	McGowan Calculated Property
Tfus	376.00 ± 1.00	K	NIST
Ttriple	369.25	K	Thermal...

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[3.77; 17.78]	kJ/mol	[367.00; 376.00]
ΔfusH	17.78	kJ/mol	367.00	NIST
ΔfusH	3.77	kJ/mol	376.00	NIST
ΔfusH	3.77	kJ/mol	376.00	NIST
ΔsubH	112.10	kJ/mol	397.00	NIST
ΔfusS	[10.02; 48.45]	J/mol×K	[367.00; 376.00]
ΔfusS	48.45	J/mol×K	367.00	NIST
ΔfusS	10.02	J/mol×K	376.00	NIST

Similar Compounds

Find more compounds similar to Hexahydro-1,3,5-trinitroso-1,3,5-triazine.

Sources

• Crippen Method
• Crippen Method
• Thermal behavior of 1,3,5-trinitroso-1,3,5-triazinane and its melt-castable mixtures with cyclic nitramines
• McGowan Method
• NIST Webbook

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