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Trinitrotoluene

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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas24.1 ± 3.5kJ/molCcbLenchitz, Velicky, et al., 1971 

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafsolid-63.2 ± 5.0kJ/molCcbRouse, 1976ALS
Deltafsolid-80.5 ± 3.1kJ/molCcbLenchitz, Velicky, et al., 1971ALS
Deltafsolid-49.96kJ/molCcbRinkenbach, 1930Author hf298_condensed[kcal/mol]=-16.50; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-3410. ± 20.kJ/molAVGN/AAverage of 8 values; Individual data points

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
243.3298.Yin, Ziru, et al., 1991T = 290 to 345 K. Cp value reported at 298 K is 1.071 J/g*K.; DH
311.7293.Taylor and Rinkenbach, 1924T = 90 to 352 K.; DH

Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tfus355.1KN/AHu, Li, et al., 1990Uncertainty assigned by TRC = 0.1 K; TRC
Tfus352.KN/AHwang, Tamura, et al., 1990Uncertainty assigned by TRC = 0.1 K; TRC
Tfus354.KN/AKotula and Rabczuk, 1985Uncertainty assigned by TRC = 2. K; TRC
Tfus354.3KN/ALenchitz and Velicky, 1970Uncertainty assigned by TRC = 0.5 K; TRC
Tfus353.42KN/ATaylor and Rinkenbach, 1924, 2Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Deltavap87.0 ± 1.9kJ/molMECundall, Frank Palmer, et al., 1978AC
Quantity Value Units Method Reference Comment
Deltasub113.2 ± 1.5kJ/molMEKudchadker, Kudchadker, et al., 1979Based on data from 301. - 349. K.; AC
Deltasub105. ± 2.kJ/molVLenchitz, Velicky, et al., 1971ALS
Deltasub104.6 ± 1.7kJ/molMELenchitz, Velicky, et al., 1971AC
Deltasub118.kJ/molVEdwards, 1950ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
93.7368.AStephenson and Malanowski, 1987Based on data from 353. - 523. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
503. - 523.5.37283209.208-24.437Maksimov, 1968Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
112.4308.AStephenson and Malanowski, 1987Based on data from 293. - 353. K.; AC
99. ± 2.297. - 330.GSPella, 1976See also Pella, 1977.; AC
103.3 ± 2.5338.N/ALenchitz and Velicky, 1970Based on data from 327. - 349. K.; AC
118.4 ± 4.2323. - 353.MEEdwards, 1950See also Jones, 1960 and Cox and Pilcher, 1970.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
23.43352.2Acree, 1993AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C7H4N3O6- + Hydrogen cation = Trinitrotoluene

By formula: C7H4N3O6- + H+ = C7H5N3O6

Quantity Value Units Method Reference Comment
Deltar1320. ± 9.2kJ/molG+TSKoppel, Taft, et al., 1994gas phase
Quantity Value Units Method Reference Comment
Deltar1293. ± 8.4kJ/molIMREKoppel, Taft, et al., 1994gas phase
Deltar1351. ± 21.kJ/molIMRBDzidic, Carroll, et al., 1974gas phase

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
10.59 ± 0.04PIPotapov, Kardash, et al., 1972LLK

De-protonation reactions

C7H4N3O6- + Hydrogen cation = Trinitrotoluene

By formula: C7H4N3O6- + H+ = C7H5N3O6

Quantity Value Units Method Reference Comment
Deltar1320. ± 9.2kJ/molG+TSKoppel, Taft, et al., 1994gas phase; B
Quantity Value Units Method Reference Comment
Deltar1293. ± 8.4kJ/molIMREKoppel, Taft, et al., 1994gas phase; B
Deltar1351. ± 21.kJ/molIMRBDzidic, Carroll, et al., 1974gas phase; B

IR Spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Timothy J. Johnson, Tanya L. Myers, Yin-Fong Su, Russell G. Tonkyn, Molly Rose K. Kelly-Gorham, and Tyler O. Danby

Condensed Phase Spectrum

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IR spectrum
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Additional Data

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Detailed documentation for this spectrum is available.

Owner Public domain
Origin Pacific Northwest National Laboratory Under IARPA Contract
Date March 2017
State solid
Instrument Bruker IR Cube FTIR
Aperture 6 mm
External diffuse reflectance accessory A 562-G integrating sphere
Beam splitter Ge on KBr
Diameter of detector port in sphere 2×2 mm, 60° field of view MCT
Sphere diameter 75 mm
Acquisition mode double-sided, forward-backward
Scanner velocity 40 kHz
Co-added scans 2048
Phase resolution 32.00
Phase correction Mertz
Zero filling
Spectral range 7,500 to 600 cm-1 saved; 7500 to 600 cm-1 reported
Resolution 0.96450084
Spectral resolution 4 cm-1
Wavenumber accuracy ± 0.4 cm-1
Apodization function Blackman-Harris 3-term
Low-pass filter Open
Switch gain on 512 points

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-IW-5216
NIST MS number 242273

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-5140.1707.07Hobbs and Conde, 199230. m/0.25 mm/0.25 «mu»m
CapillaryDB-5140.1714.08Hobbs and Conde, 199230. m/0.25 mm/0.25 «mu»m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
PackedOV-1011693.Alley and Dykes, 19726. K/min; Tstart: 70. C; Tend: 220. C

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone1704.Staples, 2005Column diameter: 0.25 mm; Program: not specified

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-51708.67Hobbs and Conde, 199230. m/0.25 mm/0.25 «mu»m, 5. K/min; Tstart: 40. C; Tend: 300. C
CapillaryDB-51717.67Hobbs and Conde, 199230. m/0.25 mm/0.25 «mu»m, 5. K/min; Tstart: 40. C; Tend: 300. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-51704.Staples, 2004He; Program: not specified
CapillaryDB-51709.Staples, 2004He; Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5MS287.66Chen, Keeran, et al., 200230. m/0.25 mm/0.5 «mu»m, 40. C @ 1. min, 10. K/min; Tend: 310. C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Lenchitz, Velicky, et al., 1971
Lenchitz, C.; Velicky, R.W.; Silvestro, G.; Schlosberg, L.P., Thermodynamic properties of several nitrotoluenes, J. Chem. Thermodyn., 1971, 3, 689-692. [all data]

Rouse, 1976
Rouse, P.E., Jr., Enthalpies of formation and calculated detonation properties of some thermally stable explosives, J. Chem. Eng. Data, 1976, 21, 16-20. [all data]

Rinkenbach, 1930
Rinkenbach, W.H., The heats of combustion and formation of aromatic nitro compounds, J. Am. Chem. Soc., 1930, 52, 115-120. [all data]

Yin, Ziru, et al., 1991
Yin, C.; Ziru, L.; Ganghe, W.; Chengyun, W., et al., Determination of heat capacity of explosives and related materials by DSC, Proc. Int. Pyrotech. Semin. 17th(Vol. 1), 1991, 515-521. [all data]

Taylor and Rinkenbach, 1924
Taylor, C.A.; Rinkenbach, W.H., The specific heats of trinitrotoluene, tetryl, picric acid and their molecular complexes, J. Am. Chem. Soc., 1924, 46, 1504-1510. [all data]

Hu, Li, et al., 1990
Hu, R.; Li, J.; Liang, Y.; Wu, S.; Sun, L.; Wang, Y., Thermal behavior of 2,2,2-trinitroethyl-4,4,4-trinitrobutyrate, J. Therm. Anal., 1990, 36, 1155-60. [all data]

Hwang, Tamura, et al., 1990
Hwang, D.-R.; Tamura, M.; Yoshida, T.; Tanaka, N.; Hosoya, F., Estimation of «DELTA»H°f of nitro derivatives of benzene and toluene using AM1 and DSC, J. Energ. Mater., 1990, 8, 85-98. [all data]

Kotula and Rabczuk, 1985
Kotula, I.; Rabczuk, A., DTA Investigation of the Solid-Liquid Equilibrium for Mehtyl Derivatives of Naphthalene with Some Nitroaromatics, J. Therm. Anal., 1985, 30, 195. [all data]

Lenchitz and Velicky, 1970
Lenchitz, Charles; Velicky, Rodolf W., Vapor pressure and heat of sublimation of three nitrotoluenes, J. Chem. Eng. Data, 1970, 15, 3, 401-403, https://doi.org/10.1021/je60046a022 . [all data]

Taylor and Rinkenbach, 1924, 2
Taylor, C.A.; Rinkenbach, W.H., The specific heats of trinitrotoluene, tetryl, picric acid, and their molecular complexes, J. Am. Chem. Soc., 1924, 46, 1504-10. [all data]

Cundall, Frank Palmer, et al., 1978
Cundall, Robert B.; Frank Palmer, T.; Wood, Colin E.C., Vapour pressure measurements on some organic high explosives, J. Chem. Soc., Faraday Trans. 1, 1978, 74, 0, 1339, https://doi.org/10.1039/f19787401339 . [all data]

Kudchadker, Kudchadker, et al., 1979
Kudchadker, Shanti A.; Kudchadker, Arvind P.; Zwolinski, Bruno J., Chemical thermodynamic properties of anthracene and phenanthrene, The Journal of Chemical Thermodynamics, 1979, 11, 11, 1051-1059, https://doi.org/10.1016/0021-9614(79)90135-6 . [all data]

Edwards, 1950
Edwards, G., The vapour pressure of 2 : 4 : 6-trinitrotoluene, Trans. Faraday Soc., 1950, 46, 423. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Maksimov, 1968
Maksimov, Yu, Steam Pressures of Nitroaromatic Compouds at Different Temperatures, Zh. Fiz. Khim., 1968, 42, 2921-2925. [all data]

Pella, 1976
Pella, Peter A., Generator for producing trace vapor concentrations of 2,4,6-trinitrotoluene, 2,4-dinitrotoluene, and ethylene glycol dinitrate for calibrating explosives vapor detectors, Anal. Chem., 1976, 48, 11, 1632-1637, https://doi.org/10.1021/ac50005a054 . [all data]

Pella, 1977
Pella, Peter A., Measurement of the vapor pressures of tnt, 2,4-dnt, 2,6-dnt, and egdn, The Journal of Chemical Thermodynamics, 1977, 9, 4, 301-305, https://doi.org/10.1016/0021-9614(77)90049-0 . [all data]

Jones, 1960
Jones, A.H., Sublimation Pressure Data for Organic Compounds., J. Chem. Eng. Data, 1960, 5, 2, 196-200, https://doi.org/10.1021/je60006a019 . [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press Inc., London, 1970, 643. [all data]

Acree, 1993
Acree, William E., Thermodynamic properties of organic compounds, Thermochimica Acta, 1993, 219, 97-104, https://doi.org/10.1016/0040-6031(93)80486-T . [all data]

Koppel, Taft, et al., 1994
Koppel, I.A.; Taft, R.W.; Anvia, F.; Zhu, S.Z.; Hu, L.Q.; Sung, K.S.; Desmarteau, D.D.; Yagupolskii, L.M., The Gas-Phase Acidities of Very Strong Neutral Bronsted Acids, J. Am. Chem. Soc., 1994, 116, 7, 3047, https://doi.org/10.1021/ja00086a038 . [all data]

Dzidic, Carroll, et al., 1974
Dzidic, I.; Carroll, D.I.; Stillwell, R.N.; Horning, E.C., Gas phase reactions. Ionization by proton transfer to superoxide anions, J. Am. Chem. Soc., 1974, 96, 5258. [all data]

Potapov, Kardash, et al., 1972
Potapov, V.K.; Kardash, I.E.; Sorokin, V.V.; Sokolov, S.A.; Evlasheva, T.I., Photoionization of heteroaromatic compounds, Khim. Vys. Energ., 1972, 6, 392. [all data]

Hobbs and Conde, 1992
Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s)., Kluwer Academic Publishers, Netherlands, 1992, 153-164. [all data]

Alley and Dykes, 1972
Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 1972, 71, 1, 23-37, https://doi.org/10.1016/S0021-9673(01)85687-9 . [all data]

Staples, 2005
Staples, E.J., Ultrahigh-speed chromatography and virtual chemical sensors for detecting explosives and chemical warfare agents, IEEE Sens. J., 2005, 5, 4, 622-631, https://doi.org/10.1109/JSEN.2005.850990 . [all data]

Staples, 2004
Staples, E.J., Analysis of odors from explosives using an electronic nose, 2004, retrieved from http://www.estcal.com/TechPapers/OdorsofExplosives.doc. [all data]

Chen, Keeran, et al., 2002
Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental ScienceEngineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References