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

Trinitrotoluene

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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
  • 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
  • Benzene, 2-methyl-1,3,5-trinitro-
  • Gradetol
  • NCI-C56155
  • NSC 36949
  • TNT
  • 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
Sources

Physical Properties

Property Value Unit Source
Δcsolid [-3434.00; -3388.60] kJ/mol Show Hide
Δcsolid -3406.00 ± 3.00 kJ/mol NIST
Δcsolid -3388.60 ± 3.00 kJ/mol NIST
Δcsolid -3407.00 kJ/mol NIST
Δcsolid -3404.50 ± 2.10 kJ/mol NIST
Δcsolid -3401.80 ± 3.40 kJ/mol NIST
Δcsolid -3402.30 ± 3.40 kJ/mol NIST
Δcsolid -3419.18 kJ/mol NIST
Δcsolid Outlier -3434.00 kJ/mol NIST
Δf 198.23 kJ/mol Joback Calculated Property
Δfgas 24.10 ± 3.50 kJ/mol NIST
Δfsolid -63.20 ± 5.00 kJ/mol NIST
Δfsolid -80.50 ± 3.10 kJ/mol NIST
Δfsolid -49.96 kJ/mol NIST
Δfus 40.84 kJ/mol Joback Calculated Property
Δsub [104.60; 118.00] kJ/mol Show Hide
Δsub 113.20 ± 1.50 kJ/mol NIST
Δsub 105.00 ± 2.00 kJ/mol NIST
Δsub 104.60 ± 1.70 kJ/mol NIST
Δsub 118.00 kJ/mol NIST
Δvap 87.00 ± 1.90 kJ/mol NIST
IE 10.59 ± 0.04 eV NIST
logPoct/wat 1.72 Crippen Calculated Property
Pc 4067.32 kPa Joback Calculated Property
Tboil 856.70 K Joback Calculated Property
Tc 1146.44 K Joback Calculated Property
Tfus [352.00; 355.10] K Show Hide
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
Vc 0.57 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 371.64 J/mol×K 856.7 Joback Calculated Property
Cp,solid 311.70 J/mol×K 293.0 NIST
Cp,solid 243.30 J/mol×K 298.0 NIST
ΔfusH 23.43 kJ/mol 352.2 NIST
ΔfusH 23.40 kJ/mol 352.2 NIST
ΔfusH 23.43 kJ/mol 352.2 NIST
ΔsubH [99.00; 118.40] kJ/mol [313.50; 338.00] Show Hide
ΔsubH 99.00 ± 2.00 kJ/mol 313.5 NIST
ΔsubH 112.40 kJ/mol 323.0 NIST
ΔsubH 103.30 ± 2.50 kJ/mol 338.0 NIST
ΔsubH 118.40 ± 4.20 kJ/mol 338.0 NIST
ΔvapH 93.70 kJ/mol 438.0 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 4
-NO2 3
-CH3 1
=CH- (ring) 2

Similar Compounds

Benzenamine, 2-methyl-3,5-dinitro-. P-toluidine, 3,5-dinitro-. Benzene, 1-methyl-2,4-dinitro-. Benzene, 2-methyl-1,3-dinitro-. 2,4-Dinitro-1,3-dimethyl-benzene. Dinitromesitylene. 4,6-Dinitro-1,3-dimethyl-benzene. Benzenamine, 4-methyl-3-nitro-. 2-Methyl-3-nitroaniline. 2,4-Dinitrobenzaldehyde. Benzenamine, 2-methyl-5-nitro-. 2,6-Dinitrobenzonitrile. 2,2',4,4',6,6'-Hexanitrodibenzyl. Benzene, 1,1'-(1,2-ethenediyl)bis[2,4,6-trinitro-. Phenol, 2-methyl-3,5-dinitro-.

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