Chemical Properties of Trinitrotoluene (CAS 118-96-7)

InChI

InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

InChI Key

SPSSULHKWOKEEL-UHFFFAOYSA-N

Formula

C7H5N3O6

SMILES

Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]

Molecular Weight¹

227.13

CAS

118-96-7

Other Names

• .alpha.-TNT
• 1-Methyl-2,4,6-trinitrobenzene
• 2,4,6-TNT
• 2,4,6-Trinitrotolueen
• 2,4,6-Trinitrotoluene
• 2,4,6-Trinitrotoluol
• 2-Methyl-1,3,5-Trinitrobenzene
• ALPHA-TNT
• Benzene, 2-methyl-1,3,5-trinitro-
• Gradetol
• NCI-C56155
• NSC 36949
• TNT
• TNT (2,4,6-trinitrotoluene)
• TNT-tolite
• Tolit
• Tolite
• Toluene, 2,4,6-trinitro-
• Tritol
• Tritol (explosive)
• Trojnitrotoluen
• Trotyl
• Trotyl oil
• s-Trinitrotoluene
• s-Trinitrotoluol
• sym-Trinitrotoluene
• sym-Trinitrotoluol
• «alpha»-TNT
• «alpha»-TNT

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (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 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 standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-3434.00; -3388.60]	kJ/mol
ΔcH°solid	-3406.00 ± 3.00	kJ/mol	NIST
ΔcH°solid	-3388.60 ± 3.00	kJ/mol	NIST
ΔcH°solid	-3407.00	kJ/mol	NIST
ΔcH°solid	-3404.50 ± 2.10	kJ/mol	NIST
ΔcH°solid	-3401.80 ± 3.40	kJ/mol	NIST
ΔcH°solid	-3402.30 ± 3.40	kJ/mol	NIST
ΔcH°solid	-3419.18	kJ/mol	NIST
ΔcH°solid	Outlier -3434.00	kJ/mol	NIST
ΔfG°	198.23	kJ/mol	Joback Calculated Property
ΔfH°gas	24.10 ± 3.50	kJ/mol	NIST
ΔfH°solid	[-80.50; -49.96]	kJ/mol
ΔfH°solid	-63.20 ± 5.00	kJ/mol	NIST
ΔfH°solid	-80.50 ± 3.10	kJ/mol	NIST
ΔfH°solid	-49.96	kJ/mol	NIST
ΔfusH°	40.84	kJ/mol	Joback Calculated Property
ΔsubH°	[104.60; 118.00]	kJ/mol
ΔsubH°	113.20 ± 1.50	kJ/mol	NIST
ΔsubH°	105.00 ± 2.00	kJ/mol	NIST
ΔsubH°	104.60 ± 1.70	kJ/mol	NIST
ΔsubH°	118.00	kJ/mol	NIST
ΔvapH°	87.00 ± 1.90	kJ/mol	NIST
IE	10.59 ± 0.04	eV	NIST
log10WS	[-3.22; -3.22]
log10WS	-3.22		Aq. Sol...
log10WS	-3.22		Estimat...
logPoct/wat	1.720		Crippen Calculated Property
McVol	137.990	ml/mol	McGowan Calculated Property
Pc	4067.32	kPa	Joback Calculated Property
Inp	[287.66; 1717.67]
Inp	1707.07		NIST
Inp	1714.08		NIST
Inp	1693.00		NIST
Inp	1704.00		NIST
Inp	1708.67		NIST
Inp	1717.67		NIST
Inp	1704.00		NIST
Inp	1709.00		NIST
Inp	Outlier 287.66		NIST
Inp	1708.67		NIST
Inp	1704.00		NIST
Tboil	856.70	K	Joback Calculated Property
Tc	1146.44	K	Joback Calculated Property
Tfus	[352.00; 355.10]	K
Tfus	353.20	K	Aq. Sol...
Tfus	353.55	K	HP-DSC ...
Tfus	355.10 ± 0.10	K	NIST
Tfus	352.00 ± 0.10	K	NIST
Tfus	354.00 ± 2.00	K	NIST
Tfus	354.30 ± 0.50	K	NIST
Tfus	353.42 ± 0.30	K	NIST
Ttriple	353.95	K	Thermo-...
Vc	0.566	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[371.64; 404.39]	J/mol×K	[856.70; 1146.44]
T(K) Ideal gas heat capacity (J/mol×K) 370 375 380 385 390 395 400 405 900 1000 1100
Cp,gas	371.64	J/mol×K	856.70	Joback Calculated Property
Cp,gas	379.23	J/mol×K	904.99	Joback Calculated Property
Cp,gas	385.89	J/mol×K	953.28	Joback Calculated Property
Cp,gas	391.69	J/mol×K	1001.57	Joback Calculated Property
Cp,gas	396.66	J/mol×K	1049.86	Joback Calculated Property
Cp,gas	400.88	J/mol×K	1098.15	Joback Calculated Property
Cp,gas	404.39	J/mol×K	1146.44	Joback Calculated Property
Cp,solid	[243.30; 311.70]	J/mol×K	[293.00; 298.00]
Cp,solid	311.70	J/mol×K	293.00	NIST
Cp,solid	243.30	J/mol×K	298.00	NIST
ΔfusH	[23.40; 23.43]	kJ/mol	[352.20; 352.20]
ΔfusH	23.43	kJ/mol	352.20	NIST
ΔfusH	23.40	kJ/mol	352.20	NIST
ΔfusH	23.43	kJ/mol	352.20	NIST
ΔsubH	[99.00; 118.40]	kJ/mol	[313.50; 338.00]
ΔsubH	99.00 ± 2.00	kJ/mol	313.50	NIST
ΔsubH	112.40	kJ/mol	323.00	NIST
ΔsubH	103.30 ± 2.50	kJ/mol	338.00	NIST
ΔsubH	118.40 ± 4.20	kJ/mol	338.00	NIST
ΔvapH	[93.70; 113.70]	kJ/mol	[343.15; 438.00]
ΔvapH	113.70	kJ/mol	343.15	Comment...
ΔvapH	93.70	kJ/mol	438.00	NIST
Psub	[1.30e-05; 2.71e-04]	kPa	[313.15; 338.15]
T(K) Sublimation pressure (kPa) 0 5.00e-5 1.00e-4 1.50e-4 2.00e-4 2.50e-4 320 330
Psub	1.30e-05	kPa	313.15	Triacet...
Psub	2.20e-05	kPa	318.15	Triacet...
Psub	4.00e-05	kPa	323.15	Triacet...
Psub	7.30e-05	kPa	328.15	Triacet...
Psub	1.37e-04	kPa	333.15	Triacet...
Psub	2.71e-04	kPa	338.15	Triacet...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[464.70; 688.99]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.29612e+01
Coefficient B			-4.32833e+03
Coefficient C			-1.23172e+02
Temperature range, min.			464.70
Temperature range, max.			688.99
T(K) Vapor pressure (kPa) 0 50 100 150 200 500 550 600 650
Pvap	1.33	kPa	464.70	Calculated Property
Pvap	3.16	kPa	489.62	Calculated Property
Pvap	6.70	kPa	514.54	Calculated Property
Pvap	12.99	kPa	539.46	Calculated Property
Pvap	23.36	kPa	564.38	Calculated Property
Pvap	39.47	kPa	589.31	Calculated Property
Pvap	63.23	kPa	614.23	Calculated Property
Pvap	96.79	kPa	639.15	Calculated Property
Pvap	142.46	kPa	664.07	Calculated Property
Pvap	202.65	kPa	688.99	Calculated Property
Pvap	[1.52e-04; 9.03]	kPa	[337.15; 523.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			5.87826e+02
Coefficient B			-3.70745e+04
Coefficient C			-8.47236e+01
Coefficient D			5.70032e-05
Temperature range, min.			337.15
Temperature range, max.			523.15
T(K) Vapor pressure (kPa) 0 2 4 6 8 350 400 450 500
Pvap	1.52e-04	kPa	337.15	Calculated Property
Pvap	1.27e-03	kPa	357.82	Calculated Property
Pvap	7.47e-03	kPa	378.48	Calculated Property
Pvap	0.03	kPa	399.15	Calculated Property
Pvap	0.12	kPa	419.82	Calculated Property
Pvap	0.34	kPa	440.48	Calculated Property
Pvap	0.89	kPa	461.15	Calculated Property
Pvap	2.07	kPa	481.82	Calculated Property
Pvap	4.45	kPa	502.48	Calculated Property
Pvap	9.03	kPa	523.15	Calculated Property

Similar Compounds

Find more compounds similar to Trinitrotoluene.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
• 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
• Comment on Studies on Thermodynamic Properties of FOX-7 and Its Five Closed-Loop Derivatives
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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