Chemical Properties of 1,3,5-Triazine, hexahydro-1,3,5-trinitro-

InChI

InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2

InChI Key

XTFIVUDBNACUBN-UHFFFAOYSA-N

Formula

C3H6N6O6

SMILES

O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1

Molecular Weight¹

222.12

Other Names

• 1,3,5-Triazacyclohexane 1,3,5-trinitro-
• 1,3,5-triaza-1,3,5-trinitrocyclohexane
• 1,3,5-triazine, hexahydro-1,3,5-trinitro
• 1,3,5-trinitro-1,3,5-triazacyclohexane
• 1,3,5-trinitrohexahydro-1,3,5-triazine
• 1,3,5-trinitrohexahydro-s-triazine
• 1,3,5-trinitroperhydro-1,3,5-triazine
• CX 84A
• Cyclonit
• Cyklonit
• Esaidro-1,3,5-trinitro-1,3,5-triazina
• Geksogen
• Heksogen
• Hexahydro-1,3,5-trinitro-1,3,5-triazin
• Hexogeen
• Hexogen
• Hexogen (explosive)
• Hexogen 5W
• Hexolite
• NSC 312447
• PBX(AF) 108
• PBXW 108(E)
• PE 4
• RDX
• T4
• Trimethyleentrinitramine
• Trinitrocyclotrimethylene triamine
• UN 0072
• cyclonite
• cyclotrimethylenenitramine
• cyclotrimethylenetrinitramine
• hexahydro-1,3,5-trinitro-1,3,5-triazine
• hexahydro-1,3,5-trinitro-s-triazine
• perhydro-1,3,5-trinitro-1,3,5-triazine
• s-triazine, hexahydro-1,3,5-trinitro-
• sym-Trimethylenetrinitramine
• trimethylenetrinitramine

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_sub : Sublimation pressure (kPa).
• I_np : Non-polar retention indices.
• 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	[-2120.00; -2092.00]	kJ/mol
ΔcH°solid	-2120.00 ± 5.00	kJ/mol	NIST
ΔcH°solid	-2100.00	kJ/mol	NIST
ΔcH°solid	-2092.00 ± 2.10	kJ/mol	NIST
ΔcH°solid	-2104.60 ± 2.10	kJ/mol	NIST
ΔfH°gas	192.00	kJ/mol	NIST
ΔfH°solid	[61.50; 79.10]	kJ/mol
ΔfH°solid	79.10 ± 5.00	kJ/mol	NIST
ΔfH°solid	61.50	kJ/mol	NIST
ΔfH°solid	66.50 ± 2.10	kJ/mol	NIST
ΔsubH°	[112.00; 134.30]	kJ/mol
ΔsubH°	134.30	kJ/mol	NIST
ΔsubH°	112.00 ± 2.00	kJ/mol	NIST
logPoct/wat	-1.646		Crippen Calculated Property
McVol	124.470	ml/mol	McGowan Calculated Property
Inp	[1859.01; 1914.76]
Inp	1859.01		NIST
Inp	1891.47		NIST
Inp	1870.00		NIST
Inp	1914.09		NIST
Inp	1914.76		NIST
Inp	1870.00		NIST
Inp	1870.00		NIST
Inp	1870.00		NIST
Tfus	[477.10; 478.50]	K
Tfus	477.35	K	HP-DSC study of energetic materials. Part I. Overview of pressure influence on thermal behavior
Tfus	477.10	K	Melting Behavior and Heat of Fusion of Compounds that Undergo Simultaneous Melting and Decomposition: An investigation with HMX
Tfus	478.50 ± 0.50	K	NIST
Ttriple	[477.95; 478.95]	K
Ttriple	478.95	K	Thermal behavior of 1,3,5-trinitroso-1,3,5-triazinane and its melt-castable mixtures with cyclic nitramines
Ttriple	477.95	K	Thermo-analytical study of a melt cast composition based on cis -1,3,4,6-tetranitrooctahydroimidazo-[4,5 d]imidazole (BCHMX)/trinitrotoluene (TNT) compared with traditional compositions

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	248.90	J/mol×K	298.00	NIST
ΔfusH	[35.65; 37.66]	kJ/mol	[478.20; 478.50]
ΔfusH	37.66	kJ/mol	478.20	NIST
ΔfusH	37.66	kJ/mol	478.20	NIST
ΔfusH	35.65	kJ/mol	478.50	NIST
ΔsubH	[112.50; 130.10]	kJ/mol	[342.50; 350.00]
ΔsubH	112.50 ± 0.80	kJ/mol	342.50	NIST
ΔsubH	130.10	kJ/mol	350.00	NIST
ΔvapH	84.40	kJ/mol	513.00	NIST
Psub	[4.00e-06; 1.14e-04]	kPa	[348.15; 383.15]
Psub	4.00e-06	kPa	348.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	9.00e-06	kPa	353.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	1.90e-05	kPa	358.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	2.10e-05	kPa	363.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	3.30e-05	kPa	368.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	4.60e-05	kPa	373.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	7.30e-05	kPa	378.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub	1.14e-04	kPa	383.15	Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range

Similar Compounds

Find more compounds similar to 1,3,5-Triazine, hexahydro-1,3,5-trinitro-.

Mixtures

• 1,3,5-Triazine, hexahydro-1,3,5-trinitro- + 1,3,5,7-Tetrazocine, octahydro-1,3,5,7-tetranitro-
• Cyclohexanone + 1,3,5-Triazine, hexahydro-1,3,5-trinitro- + Water
• 2-Pyrrolidinone, 1-methyl- + 1,3,5-Triazine, hexahydro-1,3,5-trinitro- + Water
• Acetone + 1,3,5-Triazine, hexahydro-1,3,5-trinitro- + Water

Sources

• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
• Thermal behavior of 1,3,5-trinitroso-1,3,5-triazinane and its melt-castable mixtures with cyclic nitramines
• HP-DSC study of energetic materials. Part I. Overview of pressure influence on thermal behavior
• Thermo-analytical study of a melt cast composition based on cis -1,3,4,6-tetranitrooctahydroimidazo-[4,5 d]imidazole (BCHMX)/trinitrotoluene (TNT) compared with traditional compositions
• Melting Behavior and Heat of Fusion of Compounds that Undergo Simultaneous Melting and Decomposition: An investigation with HMX
• Solubility of Cyclotrimethylenetrinitramine (RDX) in Binary Solvent Mixtures
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.