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
  • .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

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 [-80.50; -49.96] kJ/mol Show Hide
Δfsolid -63.20 ± 5.00 kJ/mol NIST
Δfsolid -80.50 ± 3.10 kJ/mol NIST
Δfsolid -49.96 kJ/mol NIST
Δfus 22.49 kJ/mol HP-DSC ...
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
log10WS [-3.22; -3.22]   Show Hide
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]   Show Hide
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 Show Hide
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] Show Hide
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] Show Hide
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] Show Hide
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] Show Hide
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] Show Hide
ΔvapH 113.70 kJ/mol 343.15 Comment...
ΔvapH 93.70 kJ/mol 438.00 NIST
Psub [1.30e-05; 14000.00] kPa [313.15; 355.45] Show Hide
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...
Psub 1000.00 kPa 353.55 HP-DSC ...
Psub 2000.00 kPa 353.75 HP-DSC ...
Psub 5000.00 kPa 354.15 HP-DSC ...
Psub 10000.00 kPa 354.85 HP-DSC ...
Psub 14000.00 kPa 355.45 HP-DSC ...

Similar Compounds

p-Toluidine, 3,5-dinitro-. Benzene, 2-methyl-1,3-dinitro-. Benzenamine, 2-methyl-3,5-dinitro-. Benzene, 1-methyl-2,4-dinitro-. Benzenemethanol, 2,4,6-trinitro-. 2,4-Dinitro-1,3-dimethyl-benzene. 4,6-Dinitro-1,3-dimethyl-benzene. Benzene, 1,1'-(1,2-ethenediyl)bis[2,4,6-trinitro-. 2-Methyl-3-nitroaniline. Benzenamine, 4-methyl-3-nitro-. 3-Methyl-2,4,6-trinitro-phenol. 2,4-Dinitrobenzaldehyde. Phenol, 2-methyl-3,5-dinitro-. 1,3,5-Trinitro-2-[2-(2,4,6-trinitrophenyl)ethyl]benzene. Benzene, 1-methyl-2-nitro-.

Find more compounds similar to Trinitrotoluene.

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.