Nitroglycerin

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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
Δfgas-66.71 ± 0.65kcal/molCcbMiroshnichenko, Korchatova, et al., 1988see Miroshnichenko, Korchatova, et al., 1985

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

Quantity Value Units Method Reference Comment
Δfliquid-88.4 ± 0.5kcal/molEqkKazakov, Kirpichev, et al., 1990Heat of nitration
Δfliquid-88.70 ± 0.41kcal/molCcbMiroshnichenko, Korchatova, et al., 1988see Miroshnichenko, Korchatova, et al., 1985
Δfliquid-89.6kcal/molCcbHandrick, 1956Naval Powder Factory, 1951
Δfliquid-89.0 ± 0.9kcal/molCcbTaylor and Hall, 1947Heat of combustion corrected for pressure
Δfliquid-84.58kcal/molCcbRinkenbach, 1926Author's h288_condensed=-81.70 kcal/mol
Quantity Value Units Method Reference Comment
Δcliquid-365. ± 3.kcal/molAVGN/AAverage of 7 values; Individual data points

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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Δvap22.0 ± 0.50kcal/molCMiroshnichenko, Korchatova, et al., 1988see Miroshnichenko, Korchatova, et al., 1985; ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
24.98308.AStephenson and Malanowski, 1987Based on data from 293. to 373. K.; AC
14.0415.N/AStull, 1947Based on data from 400. to 524. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
400. to 524.4.070172508.448-39.235Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
5.227285.5Acree, 1991AC

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

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

1,2,3-Propanetriol, 1,3-dinitrate + Nitric acid = Nitroglycerin + Water

By formula: C3H6N2O7 + HNO3 = C3H5N3O9 + H2O

Quantity Value Units Method Reference Comment
Δr-1.4 ± 0.3kcal/molEqkKazakov, Kirpichev, et al., 1990liquid phase; Heat of nitration
Δr-1.3 ± 0.3kcal/molCmKazakov, Lagodzinskaya, et al., 1989liquid phase

Glycerol, 1,2-dinitrate + Nitric acid = Nitroglycerin + Water

By formula: C3H6N2O7 + HNO3 = C3H5N3O9 + H2O

Quantity Value Units Method Reference Comment
Δr-2.5 ± 0.3kcal/molEqkKazakov, Kirpichev, et al., 1990liquid phase; Heat of nitration

1,2,3-Propanetriol, 1-nitrate + 2Nitric acid = Nitroglycerin + 2Water

By formula: C3H7NO5 + 2HNO3 = C3H5N3O9 + 2H2O

Quantity Value Units Method Reference Comment
Δr-4.2 ± 0.3kcal/molCmKazakov, Lagodzinskaya, et al., 1989liquid phase

Glycerin + 3Nitric acid = Nitroglycerin + 3Water

By formula: C3H8O3 + 3HNO3 = C3H5N3O9 + 3H2O

Quantity Value Units Method Reference Comment
Δr-8.7 ± 0.4kcal/molCmKazakov, Lagodzinskaya, et al., 1989liquid phase

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 AAFS Toxicology Section MS DB Committee, U. Alberta, Canada
NIST MS number 246295

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Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-5140.1364.54Hobbs and Conde, 199230. m/0.25 mm/0.25 μm
CapillaryDB-5140.1372.91Hobbs and Conde, 199230. m/0.25 mm/0.25 μm

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
PackedOV-1011387.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 Silicone1356.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-51356.07Hobbs and Conde, 199230. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 40. C; Tend: 300. C
CapillaryDB-51366.09Hobbs and Conde, 199230. m/0.25 mm/0.25 μm, 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-51356.Staples, 2004He; Program: not specified
CapillaryDB-51361.Staples, 2004He; Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, 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.

Miroshnichenko, Korchatova, et al., 1988
Miroshnichenko, E.A.; Korchatova, L.I.; Shelaputina, V.P.; Zyuz'kevich, S.A.; Lebedev, Yu.A., Thermochemistry of glyceryl trinitrate, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1988, 1778-1781. [all data]

Miroshnichenko, Korchatova, et al., 1985
Miroshnichenko, E.A.; Korchatova, L.I.; Shelaputina, V.P.; Zyuzkevich, S.A.; Lebedev, Yu.A., Thermochemistry of glyceryl trinitrate, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1985, 1778-1781. [all data]

Kazakov, Kirpichev, et al., 1990
Kazakov, A.I.; Kirpichev, E.P.; Lagodzinskaya, G.V.; Andrienko, L.P.; Yunda, N.G.; Korolev, A.M.; Rubstov, Yu.I.; Manelis, G.B.; Eremenko, L.T., Study of nitration equilibrium in the glycerin-aqueous nitric acid system. 2. Changes in ΔH and ΔS in the nitration reaction, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1990, 1565-1570. [all data]

Handrick, 1956
Handrick, G.R., Report of the study of pure explosive compounds. Part IV. Calculation of heat of combustion of organic compounds from structural features and calculation of power of high explosives, Rpt. C-58247 for the Office of the Chief of Ordnance, contract DA-19-020-ORD-47 by the Arthur D. Little, Inc., Cambridge, MA, 1956, 467-573. [all data]

Taylor and Hall, 1947
Taylor, J.; Hall, C.R.L., Determination of the heat of combustion of nitroglycerin and the thermochemical constants of nitrocellulose, J. Phys. Chem., 1947, 51, 593-611. [all data]

Rinkenbach, 1926
Rinkenbach, W.H., The properties of glycol dinitrate, Ind. Eng. Chem., 1926, 18, 1195-1197. [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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [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]

Kazakov, Lagodzinskaya, et al., 1989
Kazakov, A.I.; Lagodzinskaya, E.P.; Kirpichev, E.P.; Andrienko, L.P.; Yunda, N.G.; Korolev, A.M.; Robtsov, Yu.I.; Manelis, G.V.; Eremenko, L.T., Thermodynamics of nitration of glycerol, Dokl. Phys. Chem. (Engl. Transl.), 1989, 305, 287-291. [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]


Notes

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