EC No

204-289-6

InChI

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

Formula

• C7H5N3O6
• (C(CH3)C(NO2)CHC(NO2)CHC(NO2))

SMILES

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

Molecular Weight¹

227.1311

Names

• Trinitrotoluene
• Benzene, 2-methyl-1,3,5-trinitro-
• Toluene, 2,4,6-trinitro-
• α-TNT
• s-Trinitrotoluene
• s-Trinitrotoluol
• Tolite
• Tritol
• Trotyl
• TNT
• 2-Methyl-1,3,5-Trinitrobenzene
• 2,4,6-Trinitrotoluene
• syn-Trinitrotoluene
• sym-Trinitrotoluol
• NCI-C56155
• Entsufon
• Tnt-tolite
• Triton
• Trojnitrotoluen
• 2,4,6-Trinitrotolueen
• 2,4,6-Trinitrotoluol
• Tolit
• sym-Trinitrotoluene
• Trotyl oil
• UN 0209
• UN 1356
• 1-Methyl-2,4,6-trinitrobenzene
• 2,4,6-TNT
• ALPHA-TNT

CAS

118-96-7

Sources

• NIST
• iuclid
• KDB

Export

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Download 2D mole file.

• Δ_subH: Enthalpy of sublimation at a given temperature (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).
• joback: Joback Groups.
• T_fus: Normal melting (fusion) point (K).
• mw: Molecular Weight.
• Δ_cH°_solid: Standard solid enthalpy of combustion (kJ/mol).
• Δ_subH°: Enthalpy of sublimation at standard conditions (kJ/mol).
• C_p,solid: Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas: Enthalpy of formation at standard conditions (kJ/mol).
• T_boil: Normal Boiling Point Temperature (K).
• V_c: Critical Volume (m³/kg-mol).
• Δ_fG°: Standard Gibbs free energy of formation (kJ/mol).
• Δ_fusH°: Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH°: Enthalpy of vaporization at standard conditions (kJ/mol).
• C_p,gas: Ideal gas heat capacity (J/mol×K).
• T_c: Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°solid	-63.2 ± 5	kJ/mol	NIST
ΔfH°solid	-80.5 ± 3.1	kJ/mol	NIST
ΔfH°solid	-49.96	kJ/mol	NIST
Tfus	[352; 355.1]	K
Tfus	355.1 ± 0.1	K	NIST
Tfus	352 ± 0.1	K	NIST
Tfus	354 ± 2	K	NIST
Tfus	354.3 ± 0.5	K	NIST
Tfus	353.42 ± 0.3	K	NIST
mw	227.1312		NIST
mw	227.1311		iuclid
mw	227.133		KDB
ΔcH°solid	[-3434; -3388.6]	kJ/mol
ΔcH°solid	-3406 ± 3	kJ/mol	NIST
ΔcH°solid	-3388.6 ± 3	kJ/mol	NIST
ΔcH°solid	-3407	kJ/mol	NIST
ΔcH°solid	-3404.5 ± 2.1	kJ/mol	NIST
ΔcH°solid	-3401.8 ± 3.4	kJ/mol	NIST
ΔcH°solid	-3402.3 ± 3.4	kJ/mol	NIST
ΔcH°solid	-3419.18	kJ/mol	NIST
ΔcH°solid	-3434	kJ/mol	NIST
ΔsubH°	104.6 ± 1.7	kJ/mol	NIST
ΔsubH°	105 ± 2	kJ/mol	NIST
ΔsubH°	118	kJ/mol	NIST
Cp,solid	243.3	J/mol×K	NIST
Cp,solid	311.7	J/mol×K	NIST
ΔfH°gas	24.1 ± 3.5	kJ/mol	NIST

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	[99; 118.4]	kJ/mol	[313.5; 338]
ΔsubH	112.4	kJ/mol	323	NIST
ΔsubH	113.2 ± 1.5	kJ/mol	325	NIST
ΔsubH	99 ± 2	kJ/mol	313.5	NIST
ΔsubH	103.3 ± 2.5	kJ/mol	338	NIST
ΔsubH	118.4 ± 4.2	kJ/mol	338	NIST
ΔfusH	23.43	kJ/mol	352.2	NIST
ΔfusH	23.4	kJ/mol	352.2	NIST

Molecular Descriptors

Joback and Reid Groups
Non-ring groups
-CH3	1
Nitrogen groups
-NO2	3
Ring groups
=C<	4
=CH-	2

Property Prediction

Property	Value	Unit	Method
Joback is a predictive method with some known limitations, read more about the Joback and Reid group contribution method for you to correctly assess the validity of the predictions.
Tboil	856.7	K	Joback
Tfus	663.46	K	Joback
Tc	1146.44	K	Joback
Vc	565.5	cm3/mol	Joback
ΔfH°gas	-17.97	kJ/mol	Joback
ΔfG°	198.23	kJ/mol	Joback
Cp,gas (373.15K)	232.22	J/(mol×K)	Joback
Cp,gas(T) = 21.99 + 0.7095 × T + -0.00042228 × T2 + 8.23E-8 × T3
ΔfusH°	40.843	kJ/mol	Joback
ΔvapH°	85.211	kJ/mol	Joback

This project is in βeta test, use with care and always check the source of the data you use.