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Benzene, 1-methyl-2,4-dinitro-

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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
Deltafgas33.2 ± 3.3kJ/molCcbLenchitz, Velicky, et al., 1971Reanalyzed by Cox and Pilcher, 1970, Original value = 35.2 ± 3.3 kJ/mol

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-66.4 ± 3.0kJ/molCcbLenchitz, Velicky, et al., 1971Reanalyzed by Cox and Pilcher, 1970, Original value = -64.3 ± 3.1 kJ/mol; ALS
Deltafsolid-40.kJ/molCcbTaylor, Hall, et al., 1947At 293 °K, corrected hf; ALS
Deltafsolid-29.0kJ/molCcbSchmidt and Becker, 1933ALS
Quantity Value Units Method Reference Comment
Deltacsolid-3560. ± 30.kJ/molAVGN/AAverage of 6 values; Individual data points

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
255.325.David, 1964T = 298 to 340 K. Mean value. T = uncertain.; 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tfus341.KN/AHwang, Tamura, et al., 1990Uncertainty assigned by TRC = 0.1 K; TRC
Tfus344.3KN/ALenchitz and Velicky, 1970Uncertainty assigned by TRC = 0.5 K; TRC
Tfus345.KN/ADavid, 1964, 2Uncertainty assigned by TRC = 1. K; TRC
Tfus343.KN/ASorum and Durand, 1952Uncertainty assigned by TRC = 1.5 K; TRC
Tfus340.KN/ATammann, 1913Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Deltasub99.6 ± 2.5kJ/molN/APedley and Rylance, 1977See also Lenchitz and Velicky, 1970.; AC
Deltasub100. ± 1.kJ/molVLenchitz, Velicky, et al., 1971ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
76.9359.AStephenson and Malanowski, 1987Based on data from 344. - 572. K.; AC
58.2488.N/AStephenson and Malanowski, 1987Based on data from 473. - 572. K. See also Maksimov, 1968 and Kkykj and Repas, 1973.; AC
70.2354. - 439.N/APella, 1977See also Molard, 1958.; 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
473. - 572.3.664861695.68-131.199Maksimov, 1968, 2Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
94.7 ± 2.3270. - 315.MEFreedman, Kebabian, et al., 2008AC
98.3 ± 2.5337.MEPedley and Rylance, 1977Based on data from 332. - 342. K. See also Lenchitz and Velicky, 1970.; AC
95.8 ± 1.3310.GSPella, 1976Based on data from 277. - 344. K. See also Pella, 1977.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
20.12343.3Acree, 1991AC
20.900345.David, 1964Temperature not measured.; DH

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
61.345.David, 1964Temperature; DH

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:


Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference
21.2900.XN/A

Gas phase ion energetics 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

Electron affinity determinations

EA (eV) Method Reference Comment
<1.600 ± 0.050PDMock and Grimsrud, 1989 

IR Spectrum

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

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


Mass spectrum (electron ionization)

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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: 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-NW-4799
NIST MS number 229205

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.


UV/Visible 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Sergeev, et al., 1976
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 23097
Instrument SF-8
Melting point 71

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, NIST Free Links, 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-5140.1549.11Hobbs and Conde, 199230. m/0.25 mm/0.25 «mu»m
CapillaryDB-5140.1550.09Hobbs 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-1011497.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 Silicone1537.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-51531.81Hobbs and Conde, 199230. m/0.25 mm/0.25 «mu»m, 5. K/min; Tstart: 40. C; Tend: 300. C
CapillaryDB-51541.10Hobbs 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, temperature ramp

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Column type Active phase I Reference Comment
CapillaryZB-11498.Harvey and Wenzel, 200915. m/0.25 mm/0.10 «mu»m, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C

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

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Column type Active phase I Reference Comment
CapillaryDB-51537.Staples, 2004He; Program: not specified
CapillaryDB-51537.Staples, 2004He; Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySuperox 0.6; Carbowax 20M2420.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.2420.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

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

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Column type Active phase I Reference Comment
CapillaryDB-5MS262.61Chen, Keeran, et al., 200230. m/0.25 mm/0.5 «mu»m, 40. C @ 1. min, 10. K/min; Tend: 310. C
CapillaryDB-5261.8Donnelly, Abdel-Hamid, et al., 199330. m/0.32 mm/0.25 «mu»m, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Taylor, Hall, et al., 1947
Taylor, J.; Hall, C.R.L.; Thomas, H., The thermochemistry of propellent explosives, J. Phys. Colloid Chem., 1947, 51, 580-592. [all data]

Schmidt and Becker, 1933
Schmidt, V.A.; Becker, F., Die Bildungswarme von Nitrocellulofen, Nitroglycerin und anderen widuigen Beltandteilen von Treibmitteln, Z. Gesamte Schiess Sprengstoffwes., 1933, 33, 280-282. [all data]

David, 1964
David, D.J., Determination of specific heat and heat of fusion by differential thermal analysis. Study of theory and operating parameters, Anal. Chem., 1964, 36, 2162-2166. [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]

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]

David, 1964, 2
David, D.J., Determination of specific heats and heats of fusion by differential thermal analysis (d.t.a.) study of theory and operating parameters, Anal. Chem., 1964, 36, 2162. [all data]

Sorum and Durand, 1952
Sorum, C.H.; Durand, E.A., The Melting of Binary Eutectics, J. Am. Chem. Soc., 1952, 74, 1071. [all data]

Tammann, 1913
Tammann, G., Nachr. Ges. Wiss. Goettingen, Math.-Phys. Kl., 1913, 1913, 335. [all data]

Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J., , Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brighton, 1977. [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, Y.Y., Russ. J. Phys. Chem., 1968, 42, 11, 1550. [all data]

Kkykj and Repas, 1973
Kkykj, J.; Repas, M., Petrochemia, 1973, 13, 179. [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]

Molard, 1958
Molard, L., Mem. Poudres, 1958, 40, 13. [all data]

Maksimov, 1968, 2
Maksimov, Yu, Steam Pressures of Nitroaromatic Compouds at Different Temperatures, Zh. Fiz. Khim., 1968, 42, 2921-2925. [all data]

Freedman, Kebabian, et al., 2008
Freedman, Andrew; Kebabian, Paul L.; Li, Ziman; Robinson, Wade A.; Wormhoudt, Joda C., Apparatus for determination of vapor pressures at ambient temperatures employing a Knudsen effusion cell and quartz crystal microbalance, Meas. Sci. Technol., 2008, 19, 12, 125102, https://doi.org/10.1088/0957-0233/19/12/125102 . [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]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Mock and Grimsrud, 1989
Mock, R.S.; Grimsrud, E.P., Gas-Phase Electron Photodetachment Spectroscopy of the Molecular Anions of Nitroaromatic Hydrocarbons at Atmospheric Pressure, J. Am. Chem. Soc., 1989, 111, 8, 2861, https://doi.org/10.1021/ja00190a020 . [all data]

Sergeev, et al., 1976
Sergeev, A.M., et al., Zhur. Organ. Khim., 1976, 12, 2436. [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]

Harvey and Wenzel, 2009
Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 2009, 1216, 36, 6417-6423, https://doi.org/10.1016/j.chroma.2009.07.008 . [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]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [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]

Donnelly, Abdel-Hamid, et al., 1993
Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 1993, 642, 1-2, 409-415, https://doi.org/10.1016/0021-9673(93)80106-I . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References