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

Trinitrotoluene

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-Trinitrotoluol
  • 2,4,6-trinitrotoluene
  • 2-methyl-1,3,5-trinitrobenzene
  • ALPHA-TNT
  • Gradetol
  • NCI-C56155
  • NSC 36949
  • TNT
  • TNT (2,4,6-trinitrotoluene)
  • TNT-tolite
  • Tolit
  • Tolite
  • Tritol
  • Tritol (explosive)
  • Trojnitrotoluen
  • Trotyl
  • Trotyl oil
  • benzene, 2-methyl-1,3,5-trinitro-
  • s-Trinitrotoluene
  • s-Trinitrotoluol
  • sym-Trinitrotoluol
  • sym-trinitrotoluene
  • toluene, 2,4,6-trinitro-
  • «alpha»-TNT
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Physical Properties

Property Value Unit Source
ω 0.8972 ChemSep v8.3 pure component data Compiled value
ΔcH°solid [-3434.00; -3388.60] kJ/mol Show Hide
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
μ 1.16 debye ChemSep v8.3 pure component data Compiled value
ΔfG° 284.40 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°gas [16.40; 24.10] kJ/mol Show Hide
ΔfH°gas 16.40 kJ/mol ChemSep v8.3 pure component data Compiled value
ΔfH°gas 24.10 ± 3.50 kJ/mol NIST
ΔfH°solid [-80.50; -49.96] kJ/mol Show Hide
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 Show Hide
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]   Show Hide
log10WS -3.22 Aq. Solubility Prediction
log10WS -3.22 Estimated Solubility
logPoct/wat 1.720 Crippen Calculated Property
McVol 137.990 ml/mol McGowan Calculated Property
Pc 3040.00 kPa ChemSep v8.3 pure component data Compiled value
Ptriple 9.36e-04 kPa ChemSep v8.3 pure component data Compiled value
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 573.00 K ChemSep v8.3 pure component data Compiled value
Tc 795.00 K ChemSep v8.3 pure component data Compiled value
Tfus [352.00; 355.10] K Show Hide
Tfus 353.55 K HP-DSC study of energetic materials. Part I. Overview of pressure influence on thermal behavior
Tfus 353.20 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus 355.00 K ChemSep v8.3 pure component data Compiled value
Tfus 353.20 K Aq. Solubility Prediction
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
Tfus 353.42 ± 0.30 K NIST
Ttriple [353.95; 354.00] K Show Hide
Ttriple 353.95 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
Ttriple 354.00 K ChemSep v8.3 pure component data Compiled value
UQi 5.08 ChemSep v8.3 pure component data Compiled value
URi 6.59 ChemSep v8.3 pure component data Compiled value
Vc 0.480 m3/kmol ChemSep v8.3 pure component data Compiled value
Zc 0.2530000 ChemSep v8.3 pure component data Compiled value
Zra 0.25 ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
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 on Studies on Thermodynamic Properties of FOX-7 and Its Five Closed-Loop Derivatives
ΔvapH 93.70 kJ/mol 438.00 NIST
Psub [1.30e-05; 2.71e-04] kPa [313.15; 338.15] Show Hide
Psub 1.30e-05 kPa 313.15 Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub 2.20e-05 kPa 318.15 Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub 4.00e-05 kPa 323.15 Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub 7.30e-05 kPa 328.15 Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub 1.37e-04 kPa 333.15 Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
Psub 2.71e-04 kPa 338.15 Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [220.46; 436.56] J/mol×K [273.00; 1500.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is Cp,gas in J/mol×K, T in K
Coefficient A2.09680e+02
Coefficient B-1.41090e+03
Coefficient C7.99424e+00
Coefficient D-1.76720e-03
Coefficient E4.54030e-07
Temperature range, min.273.00
Temperature range, max.1500.00
Cp,gas 220.46 J/mol×K 273.00 Calculated Property
Cp,gas 259.09 J/mol×K 409.33 Calculated Property
Cp,gas 307.14 J/mol×K 545.67 Calculated Property
Cp,gas 348.26 J/mol×K 682.00 Calculated Property
Cp,gas 378.36 J/mol×K 818.33 Calculated Property
Cp,gas 398.93 J/mol×K 954.67 Calculated Property
Cp,gas 412.73 J/mol×K 1091.00 Calculated Property
Cp,gas 422.33 J/mol×K 1227.33 Calculated Property
Cp,gas 429.77 J/mol×K 1363.67 Calculated Property
Cp,gas 436.56 J/mol×K 1500.00 Calculated Property
Property Value Unit Temperature (K) Source
Cp,liquid [317.04; 442.44] J/mol×K [354.00; 625.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is Cp,liquid in J/mol×K, T in K
Coefficient A1.88750e+02
Coefficient B7.50940e+02
Coefficient C-2.34166e+00
Coefficient D1.91070e-02
Coefficient E-1.34800e-05
Temperature range, min.354.00
Temperature range, max.625.00
Cp,liquid 317.04 J/mol×K 354.00 Calculated Property
Cp,liquid 331.87 J/mol×K 384.11 Calculated Property
Cp,liquid 348.38 J/mol×K 414.22 Calculated Property
Cp,liquid 365.88 J/mol×K 444.33 Calculated Property
Cp,liquid 383.56 J/mol×K 474.44 Calculated Property
Cp,liquid 400.52 J/mol×K 504.56 Calculated Property
Cp,liquid 415.81 J/mol×K 534.67 Calculated Property
Cp,liquid 428.45 J/mol×K 564.78 Calculated Property
Cp,liquid 437.57 J/mol×K 594.89 Calculated Property
Cp,liquid 442.44 J/mol×K 625.00 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0115354; 0.0001333] Pa×s [353.15; 714.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is η in Pa×s, T in K
Coefficient A9.20020e+01
Coefficient B-1.23860e+03
Coefficient C-1.61270e+01
Coefficient D1.32970e-05
Coefficient E2.00000e+00
Temperature range, min.353.15
Temperature range, max.714.00
η 0.0115354 Pa×s 353.15 Calculated Property
η 0.0043348 Pa×s 393.24 Calculated Property
η 0.0018833 Pa×s 433.34 Calculated Property
η 0.0009337 Pa×s 473.43 Calculated Property
η 0.0005225 Pa×s 513.53 Calculated Property
η 0.0003270 Pa×s 553.62 Calculated Property
η 0.0002270 Pa×s 593.72 Calculated Property
η 0.0001737 Pa×s 633.81 Calculated Property
η 0.0001457 Pa×s 673.91 Calculated Property
η 0.0001333 Pa×s 714.00 Calculated Property
Property Value Unit Temperature (K) Source
ΔvapH [101.23; 42.48] kJ/mol [298.15; 778.11] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc
Y is ΔvapH in kJ/mol, T in K
Coefficient A2.11101e+01
Coefficient B-1.23306e+01
Coefficient C3.72764e+01
Coefficient D-4.16723e+01
Coefficient E1.66220e+01
Critical temperature, Tc (K)7.95000e+02
Temperature range, min.298.15
Temperature range, max.778.11
ΔvapH 101.23 kJ/mol 298.15 Calculated Property
ΔvapH 94.00 kJ/mol 351.48 Calculated Property
ΔvapH 85.17 kJ/mol 404.81 Calculated Property
ΔvapH 77.00 kJ/mol 458.14 Calculated Property
ΔvapH 70.58 kJ/mol 511.47 Calculated Property
ΔvapH 66.08 kJ/mol 564.79 Calculated Property
ΔvapH 62.94 kJ/mol 618.12 Calculated Property
ΔvapH 59.78 kJ/mol 671.45 Calculated Property
ΔvapH 54.04 kJ/mol 724.78 Calculated Property
ΔvapH 42.48 kJ/mol 778.11 Calculated Property
Property Value Unit Temperature (K) Source
Pvap [1.33; 202.65] kPa [464.70; 688.99] The Yaws Handbook of Vapor Pressure Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.29612e+01
Coefficient B-4.32833e+03
Coefficient C-1.23172e+02
Temperature range, min.464.70
Temperature range, max.688.99
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 [2.36e-03; 1808.37] kPa [354.00; 795.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is Pvap in kPa, T in K
Coefficient A2.38902e+02
Coefficient B-2.04250e+04
Coefficient C-3.22250e+01
Coefficient D1.50300e-05
Coefficient E2.00000e+00
CommentRange stopped at Tc; ChemSep gives it to 828 K.
Temperature range, min.354.00
Temperature range, max.795.00
Pvap 2.36e-03 kPa 354.00 Calculated Property
Pvap 0.07 kPa 403.00 Calculated Property
Pvap 0.80 kPa 452.00 Calculated Property
Pvap 4.84 kPa 501.00 Calculated Property
Pvap 19.60 kPa 550.00 Calculated Property
Pvap 60.90 kPa 599.00 Calculated Property
Pvap 159.53 kPa 648.00 Calculated Property
Pvap 376.02 kPa 697.00 Calculated Property
Pvap 835.30 kPa 746.00 Calculated Property
Pvap 1808.37 kPa 795.00 Calculated Property
Pvap [1.52e-04; 9.03] kPa [337.15; 523.15] KDB Vapor Pressure Data Show Hide
Equationln(Y) = A + B/T + C·ln(T) + D·T² + E/T²
Y is Pvap in kPa, T in K
Coefficient A5.87826e+02
Coefficient B-3.70745e+04
Coefficient C-8.47236e+01
Coefficient D5.70032e-05
Coefficient E0.00000e+00
Temperature range, min.337.15
Temperature range, max.523.15
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
Pvap [4.64; 8.63] kPa [503.00; 523.00] NIST Show Hide
Equationln(Y) = A + B/(T + C)
Y is Pvap in kPa, T in K
Coefficient A1.69765e+01
Coefficient B-7.38947e+03
Coefficient C-2.44370e+01
ReferenceMaksimov, 1968
CommentCoefficents calculated by NIST from author's data.
Temperature range, min.503.00
Temperature range, max.523.00
Pvap 4.64 kPa 503.00 Calculated Property
Pvap 4.99 kPa 505.22 Calculated Property
Pvap 5.35 kPa 507.44 Calculated Property
Pvap 5.74 kPa 509.67 Calculated Property
Pvap 6.15 kPa 511.89 Calculated Property
Pvap 6.59 kPa 514.11 Calculated Property
Pvap 7.06 kPa 516.33 Calculated Property
Pvap 7.55 kPa 518.56 Calculated Property
Pvap 8.07 kPa 520.78 Calculated Property
Pvap 8.63 kPa 523.00 Calculated Property
Property Value Unit Temperature (K) Source
ρl [1468.61; 733.24] kg/m3 [353.15; 795.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A / B^(1 + (1 − T/C)^D)
Y is ρl in kg/m3, T in K
Coefficient A2.26366e+02
Coefficient B3.42610e-01
Coefficient C8.03060e+02
Coefficient D5.06470e-01
CommentRange stopped at Tc; ChemSep gives it to 803.05 K.
Temperature range, min.353.15
Temperature range, max.795.00
ρl 1468.61 kg/m3 353.15 Calculated Property
ρl 1403.43 kg/m3 402.24 Calculated Property
ρl 1337.33 kg/m3 451.34 Calculated Property
ρl 1269.95 kg/m3 500.43 Calculated Property
ρl 1200.75 kg/m3 549.53 Calculated Property
ρl 1128.91 kg/m3 598.62 Calculated Property
ρl 1053.05 kg/m3 647.72 Calculated Property
ρl 970.56 kg/m3 696.81 Calculated Property
ρl 875.01 kg/m3 745.91 Calculated Property
ρl 733.24 kg/m3 795.00 Calculated Property
Property Value Unit Temperature (K) Source
γ [0.05; 2.15e-04] N/m [353.15; 778.11] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is γ in N/m, T in K
Coefficient A-1.53190e-02
Coefficient B-3.05070e+02
Coefficient C-1.98690e-01
Coefficient D-5.04790e-03
Coefficient E5.84460e-07
Temperature range, min.353.15
Temperature range, max.778.11
γ 0.05 N/m 353.15 Calculated Property
γ 0.04 N/m 400.37 Calculated Property
γ 0.03 N/m 447.59 Calculated Property
γ 0.03 N/m 494.80 Calculated Property
γ 0.02 N/m 542.02 Calculated Property
γ 0.02 N/m 589.24 Calculated Property
γ 0.01 N/m 636.46 Calculated Property
γ 0.01 N/m 683.67 Calculated Property
γ 0.00 N/m 730.89 Calculated Property
γ 2.15e-04 N/m 778.11 Calculated Property
Property Value Unit Temperature (K) Source
λgas [0.01; 0.05] W/m×K [274.00; 1000.00] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A·T^B / (1 + C/T + D/T²)
Y is λgas in W/m×K, T in K
Coefficient A1.59860e-04
Coefficient B8.96210e-01
Coefficient C6.47630e+02
Coefficient D3.69730e+04
Temperature range, min.274.00
Temperature range, max.1000.00
λgas 0.01 W/m×K 274.00 Calculated Property
λgas 0.01 W/m×K 354.67 Calculated Property
λgas 0.01 W/m×K 435.33 Calculated Property
λgas 0.02 W/m×K 516.00 Calculated Property
λgas 0.02 W/m×K 596.67 Calculated Property
λgas 0.03 W/m×K 677.33 Calculated Property
λgas 0.03 W/m×K 758.00 Calculated Property
λgas 0.04 W/m×K 838.67 Calculated Property
λgas 0.04 W/m×K 919.33 Calculated Property
λgas 0.05 W/m×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
λliquid [0.05; 0.06] W/m×K [357.20; 393.20] ChemSep v8.3 pure component data Compiled value Show Hide
EquationY = A + exp(B/T + C + D·T + E·T²)
Y is λliquid in W/m×K, T in K
Coefficient A-1.01960e-01
Coefficient B-4.88310e+02
Coefficient C3.58730e-01
Coefficient D-3.91330e-03
Coefficient E3.90640e-06
Temperature range, min.357.20
Temperature range, max.393.20
λliquid 0.05 W/m×K 357.20 Calculated Property
λliquid 0.05 W/m×K 361.20 Calculated Property
λliquid 0.05 W/m×K 365.20 Calculated Property
λliquid 0.05 W/m×K 369.20 Calculated Property
λliquid 0.05 W/m×K 373.20 Calculated Property
λliquid 0.05 W/m×K 377.20 Calculated Property
λliquid 0.06 W/m×K 381.20 Calculated Property
λliquid 0.06 W/m×K 385.20 Calculated Property
λliquid 0.06 W/m×K 389.20 Calculated Property
λliquid 0.06 W/m×K 393.20 Calculated Property

Similar Compounds

4-METHYL-3,5-DINITROPHENYLAMINE. 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-M-XYLENE. 4,6-Dinitro-1,3-dimethyl-benzene. Benzene, 1,1'-(1,2-ethenediyl)bis[2,4,6-trinitro-. 3-NITRO-O-TOLUIDINE. Benzenamine, 4-methyl-3-nitro-. 2,4,6-TRINITRO-3-METHYLPHENOL. 2,4-Dinitrobenzaldehyde. Phenol, 2-methyl-3,5-dinitro-. HEXANITROBIBENZYL. Benzene, 1-methyl-2-nitro-.

Find more compounds similar to Trinitrotoluene.

Sources

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