Methane, nitro-

• Formula: CH₃NO₂
• Molecular weight: 61.0400
• IUPAC Standard InChI: InChI=1S/CH3NO2/c1-2(3)4/h1H3 Copy

  
• IUPAC Standard InChIKey: LYGJENNIWJXYER-UHFFFAOYSA-N Copy
• CAS Registry Number: 75-52-5
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: Nitromethane; Nitrocarbol; CH3NO2; Nitrometan; UN 1261; NM; NSC 428
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• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
  • Henry's Law data
  • Gas phase ion energetics data
  • Ion clustering data
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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

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

Constant pressure heat capacity of liquid

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

Enthalpy of vaporization

Enthalpy of vaporization

Δ_vapH = A exp(-βT_r) (1 − T_r)^β
    Δ_vapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    T_r = reduced temperature (T / T_c)

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Entropy of vaporization

Antoine Equation Parameters

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

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Enthalpy of fusion

Entropy of fusion

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• GAS (20 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm^-1 resolution

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

• gas

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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Additional Data

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, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

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

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Kovats' RI, polar column, isothermal

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Kovats' RI, polar column, custom temperature program

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Normal alkane RI, non-polar column, temperature ramp

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

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Normal alkane RI, polar column, temperature ramp

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Normal alkane RI, polar column, custom temperature program

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References

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

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

Knobel, Miroshnichenko, et al., 1971
Knobel, Y.K.; Miroshnichenko, E.A.; Lebedev, Y.A., Heats of combustion of nitromethane and dinitromethane: enthalpies of formation of nitromethyl radicals and energies of dissociation of bonds in nitro derivatives of methane, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1971, 425-428. [all data]

Lebedeva and Ryadenko, 1973
Lebedeva, N.D.; Ryadenko, V.L.R., Enthalpies of formation of nitroalkanes, Russ. J. Phys. Chem. (Engl. Transl.), 1973, 47, 1382. [all data]

Cass, Fletcher, et al., 1958
Cass, R.C.; Fletcher, S.E.; Mortimer, C.T.; Quincey, P.G.; Springall, H.D., Heats of combustion and molecular structure. Part IV. Aliphatic nitroalkanes and nitric esters, J. Chem. Soc., 1958, 958-962. [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]

Holcomb and Dorsey, 1949
Holcomb, D.E.; Dorsey, C.L., Jr., Thermodynamic properties of nitroparaffins, Ind. Eng. Chem., 1949, 41, 2788-2792. [all data]

Swientoslawski, 1910
Swientoslawski, W., Thermochemische Untersuchungen der organischen Verbindungen. Dritte Mitteilung. Stickstoffhaltige Verbindungen., Z. Phys. Chem., 1910, 72, 49-83. [all data]

Jones and Giauque, 1947
Jones, W.M.; Giauque, W.F., The entropy of nitromethane. Heat capacity of solid and liquid. Vapor pressure, heats of fusion and vaporization, J. Am. Chem. Soc., 1947, 69, 983-987. [all data]

Berman and West, 1969
Berman, H.A.; West, E.D., Heat capacity of liquid nitromethane from 35 to 200°C, J. Chem. Eng. Data, 1969, 14, 107-109. [all data]

Hough, Mason, et al., 1950
Hough, E.W.; Mason, D.M.; Sage, B.H., Heat capacities of several organic liquids, J. Am. Chem. Soc., 1950, 72, 5775-5777. [all data]

Williams, 1925
Williams, J.W., A study of the physical properties of nitromethane, J. Am. Chem. Soc., 1925, 47, 2644-2652. [all data]

Toops, 1956
Toops, E.E., Physical Properties of High Purity Nitroparaffins, J. Phys. Chem., 1956, 60, 304-6. [all data]

Timmermans, 1952
Timmermans, J., Freezing points of organic compounds. VVI New determinations., Bull. Soc. Chim. Belg., 1952, 61, 393. [all data]

Dreisbach and Martin, 1949
Dreisbach, R.R.; Martin, R.A., Physical Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 2875-8. [all data]

Joukovsky, 1934
Joukovsky, N.I., Experimental Study of the Theory of Concentrated Solutions. XI. Thermodynamic Properties of Concentrated Solutions of Aliphatic Organic Compounds Containing Nitrogen., Bull. Soc. Chim. Belg., 1934, 43, 397. [all data]

Timmermans, 1921
Timmermans, J., The Freezing Points of Organic Substances IV. New Exp. Determinations, Bull. Soc. Chim. Belg., 1921, 30, 62. [all data]

Jones and Giauque, 1947, 2
Jones, W.M.; Giauque, W.F., The Entropy of Nitromethane. Heat Capacity of Solid and Liquid. Vapor Pressure, Heats of Fusion and Vaporizaion, J. Am. Chem. Soc., 1947, 69, 983-7. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Griffin, 1949
Griffin, D.N., The Critical Point of Nitromethane., J. Am. Chem. Soc., 1949, 71, 1423. [all data]

Ambrose, Counsell, et al., 1978
Ambrose, D.; Counsell, J.F.; Hicks, C.P., The correlation and estimation of vapour pressures: II a new procedure for estimation and extrapolation, J. Chem. Thermodyn., 1978, 10, 771. [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]

Berman and West, 1967
Berman, Horace A.; West, Estal Dale, Density and vapor pressure of nitromethane 26.degree. to 200.degree., J. Chem. Eng. Data, 1967, 12, 2, 197-199, https://doi.org/10.1021/je60033a011 . [all data]

McCullough, Scott, et al., 1954
McCullough, J.P.; Scott, D.W.; Pennington, R.E.; Hossenlopp, I.A.; Waddington, Guy, Nitromethane: The Vapor Heat Capacity, Heat of Vaporization, Vapor Pressure and Gas Imperfection; the Chemical Thermodynamic Properties from 0 to 1500°K., J. Am. Chem. Soc., 1954, 76, 19, 4791-4796, https://doi.org/10.1021/ja01648a008 . [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]

Grammaticakis, 1950
Grammaticakis, P., Contribution a l'etude de l'absorption dans l'ultraviolet moyen des anilines ortho-substituees. III. Orthonitro- et orthocarboxy- anilines N-substituees, Bull. Soc. Chim. Fr., 1950, 17, 158-166. [all data]

Görgényi and Héberger, 2003
Görgényi, M.; Héberger, K., Minimum in the temperature dependence of the Kováts retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 2003, 985, 1-2, 11-19, https://doi.org/10.1016/S0021-9673(02)01842-3 . [all data]

Gurevich and Roshchina, 2003
Gurevich, K.B.; Roshchina, T.M., G as chromatography study of silica modified with polyfluoroalkyl groups, J. Chromatogr. A, 2003, 1008, 97-103. [all data]

Castello and D'Amato, 1983
Castello, G.; D'Amato, G., Classification of the Polarity of porous polymer bead stationary phases by comparison with squalane and apolane standard liquid phases, J. Chromatogr., 1983, 269, 153-160, https://doi.org/10.1016/S0021-9673(01)90798-8 . [all data]

Winskowski, 1983
Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [all data]

Boneva and Dimov, 1979
Boneva, S.; Dimov, N., Chromatographic retention indices of C₁-C₄ nitroparaffins, Zh. Anal. Khim., 1979, 34, 6, 902-905. [all data]

Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125 . [all data]

Castello, Timossi, et al., 1988
Castello, G.; Timossi, A.; Gerbino, T.C., Gas Chromatographic Separation of Halogenated Compounds on Non-Polar and Polar Wide Bore Capillary Columns, J. Chromatogr., 1988, 454, 129-143, https://doi.org/10.1016/S0021-9673(00)88608-2 . [all data]

Goebel, 1982
Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5 . [all data]

Slizhov and Gavrilenko, 2001
Slizhov, Yu.G.; Gavrilenko, M.A., Effect of thermal treatment of poly(ethylene glycol) modified with europium acetylacetonate on its chromatographic properties, Russ. J. Phys. Chem. (Engl. Transl.), 2001, 75, 6, 1012-1013. [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024 . [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technical_series₁997-01-01₁.pdf. [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Schuberth, 1994
Schuberth, J., Joint use of retention index and mass spectrum in postmortem tests for volatile organics by headspace capillary gas chromatography with ion-trap detection, J. Chromatogr. A, 1994, 674, 1-2, 63-71, https://doi.org/10.1016/0021-9673(94)85217-0 . [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [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]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

Shimadzu, 2012
Shimadzu, Pharmaceutical Related, Analysis of pharmaceutical residual solvent (observation of separation) (1) - GC, 2012, retrieved from www.shimadzu.ru/applications/Applications_pdf/GC/Pharma/Pharmaceutical residual solvents GC.pdf. [all data]

Shimadzu Corporation, 2003
Shimadzu Corporation, Analysis of pharmaceutical residual solvent (observation of separation), 2003, retrieved from http://www.shimadzu.com.br/analitica/aplicacoes/book/pharm69.pdf. [all data]

Notes

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

• Symbols used in this document:
  

  Cp,liquid	Constant pressure heat capacity of liquid
  Pc	Critical pressure
  S°liquid	Entropy of liquid at standard conditions
  Tboil	Boiling point
  Tc	Critical temperature
  Tfus	Fusion (melting) point
  Ttriple	Triple point temperature
  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔfusH	Enthalpy of fusion
  ΔfusS	Entropy of fusion
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions
  ΔvapS	Entropy of vaporization
  ρc	Critical density

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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