Benzene, 1-methyl-2,4,5-trinitro-
- Formula: C7H5N3O6
- Molecular weight: 227.1311
- IUPAC Standard InChI: InChI=1S/C7H5N3O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3
- IUPAC Standard InChIKey: FZJGZCSVWGKDAK-UHFFFAOYSA-N
- CAS Registry Number: 610-25-3
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Toluene, 2,4,5-trinitro-; 2,4,5-Trinitrotoluene
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Condensed phase thermochemistry data
Go To: Top, Phase change data, 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 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 |
|---|---|---|---|---|---|
| ΔcH°solid | -3454. | kJ/mol | Ccb | Garner and Abernethy, 1921 | ALS |
Constant pressure heat capacity of solid
| Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 312. | 313.2 | Chick and Thorpe, 1971 | crystaline, II phase; T = 313 to 333 K. At 313.2 K, Cp of c,I is 248 J/mol*K.; DH |
Phase change data
Go To: Top, Condensed phase thermochemistry data, 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 as indicated in comments:
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Enthalpy of fusion
| ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 24.7 | 376.2 | Domalski and Hearing, 1996 | AC |
Enthalpy of phase transition
| ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 5.700 | 319.2 | crystaline, II | crystaline, I | Chick and Thorpe, 1971 | DH |
| 24.700 | 376.2 | crystaline, I | liquid | Chick and Thorpe, 1971 | DH |
| 13.300 | 347.2 | crystaline, II | liquid | Chick and Thorpe, 1971 | DH |
Entropy of phase transition
| ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 18. | 319.2 | crystaline, II | crystaline, I | Chick and Thorpe, 1971 | DH |
| 66. | 376.2 | crystaline, I | liquid | Chick and Thorpe, 1971 | DH |
| 38. | 347.2 | crystaline, II | liquid | Chick and Thorpe, 1971 | DH |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, 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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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 | T.A.BLAZER DU PONT, GIBBSTOWN, N.J., USA |
| NIST MS number | 10849 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Garner and Abernethy, 1921
Garner, W.E.; Abernethy, C.L.,
Heats of combustion and formation of nitro-compounds. Part I. - Benzene, toluene, phenol and methylaniline series,
Proc. Roy. Soc. London A, 1921, 213-235. [all data]
Chick and Thorpe, 1971
Chick, M.C.; Thorpe, B.W.,
Polymorphism in 2,4,5-trinitrotoluene,
Australian J. Chem., 1971, 24, 191-195. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfusH Enthalpy of fusion - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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