Methane, dibromo-

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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: Eugene S. Domalski and Elizabeth D. Hearing

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
104.1298.15Shehatta, 1993 
105.3300.Harrison and Moelwyn-Hughes, 1957T = 243 to 303 K.
127.2298.Kurbatov, 1948T = -22 to 98°C. Mean Cp, four temperatures.

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
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
Tboil370. ± 1.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus220.45KN/ATimmermans, 1952Uncertainty assigned by TRC = 0.5 K; TRC
Tfus220.63KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Δvap37.03kJ/molN/AMajer and Svoboda, 1985 
Δvap36.97 ± 0.10kJ/molCLaynez and Wadso, 1972ALS
Δvap37.0 ± 0.1kJ/molA,ELaynez, Wadsö, et al., 1972AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
32.92370.1N/AMajer and Svoboda, 1985 
36.5288.CKudchadker, Kudchadker, et al., 1979Based on data from 273. to 373. K.; AC
37.8253.N/AStull, 1947Based on data from 238. to 371. 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
238.1 to 371.84.517341546.096-28.977Stull, 1947Coefficents calculated by NIST from author's data.

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 as indicated in comments:
B - John E. Bartmess
MS - José A. Martinho Simões

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

CHBr2- + Hydrogen cation = Methane, dibromo-

By formula: CHBr2- + H+ = CH2Br2

Quantity Value Units Method Reference Comment
Δr1544. ± 13.kJ/molG+TSBorn, Ingemann, et al., 2000gas phase; B
Quantity Value Units Method Reference Comment
Δr1512. ± 13.kJ/molIMRBBorn, Ingemann, et al., 2000gas phase; B

C14H21MnO2 (solution) + Methane, dibromo- (solution) = C8H7Br2MnO2 (solution) + Heptane (solution)

By formula: C14H21MnO2 (solution) + CH2Br2 (solution) = C8H7Br2MnO2 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
Δr-51.0 ± 5.0kJ/molPACYang and Yang, 1992solvent: Heptane; MS

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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)10.41 ± 0.13eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.24 ± 0.02PIMa, Liao, et al., 1993LL
10.5 ± 0.1EIKaposi, Riedel, et al., 1976LLK
10.52 ± 0.05PITsai, Baer, et al., 1975LLK
10.49 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
10.6PEVon Niessen, Asbrink, et al., 1982Vertical value; LBLHLM
9.78PEWittel and Bock, 1974Vertical value; LLK
10.61PEDixon, Murrell, et al., 1971Vertical value; LLK
10.61PEPotts, Lempka, et al., 1970Vertical value; RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
Br+15.5 ± 0.1CH2BrEIDeCorpo, Bafus, et al., 1971LLK
Br+16.0CH2BrEIFranklin and Haney, 1970RDSH
HBr+18.2 ± 0.2?EIKaposi, Riedel, et al., 1976LLK
Br2+20.7 ± 0.5?EIKaposi, Riedel, et al., 1976LLK
C+22.7 ± 0.5?EIKaposi, Riedel, et al., 1976LLK
C+24.52 ± 0.05?EIReed and Snedden, 1956RDSH
CBr+19.6 ± 0.3?EIKaposi, Riedel, et al., 1976LLK
CBr2+15.6 ± 0.5?EIKaposi, Riedel, et al., 1976LLK
CH+22.0 ± 0.5?EIKaposi, Riedel, et al., 1976LLK
CH+21.55 ± 0.05?EIReed and Snedden, 1956RDSH
CHBr+16.0 ± 0.5?EIKaposi, Riedel, et al., 1976LLK
CH2+17.1 ± 0.3?EIKaposi, Riedel, et al., 1976LLK
CH2Br+11.27BrPIMa, Liao, et al., 1993LL
CH2Br+11.29BrEIHolmes, Lossing, et al., 1988LL
CH2Br+11.1 ± 0.2BrEIKaposi, Riedel, et al., 1976LLK
CH2Br+11.35 ± 0.02BrPITsai, Baer, et al., 1975LLK
CH2Br+10.93 ± 0.04BrEIReed and Snedden, 1956RDSH

De-protonation reactions

CHBr2- + Hydrogen cation = Methane, dibromo-

By formula: CHBr2- + H+ = CH2Br2

Quantity Value Units Method Reference Comment
Δr1544. ± 13.kJ/molG+TSBorn, Ingemann, et al., 2000gas phase; B
Quantity Value Units Method Reference Comment
Δr1512. ± 13.kJ/molIMRBBorn, Ingemann, et al., 2000gas phase; B

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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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Due to licensing restrictions, this spectrum cannot be downloaded.

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-4074
NIST MS number 229033

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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
PackedOV-1100.690.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-1125.698.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-175.683.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedApolane70.681.7Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedSqualane27.653.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.660.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.666.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.671.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-40M120.1166.Grigor'eva, Vasil'ev, et al., 199340. m/0.25 mm/0.10 μm, Ar
PackedSP-1000100.1189.98Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-1000125.1196.47Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-100075.1175.95Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m

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

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Column type Active phase I Reference Comment
CapillaryDB-1672.2Helmig, Pollock, et al., 199630. m/0.25 mm/1. μm, 6. K/min; Tstart: -50. C; Tend: 180. C
CapillarySE-54700.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C
CapillarySE-54700.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C
CapillarySE-54704.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C

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

View large format table.

Column type Active phase I Reference Comment
CapillarySupelcowax-101174.Matiella and Hsieh, 199060. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-1696.Peters, de Leer, et al., 199425. m/0.2 mm/0.33 μm, He, 50. C @ 5. min, 8. K/min, 300. C @ 10. min

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

View large format table.

Column type Active phase I Reference Comment
CapillarySPB-1683.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryDB-5708.Sorimachi, Tanabe, et al., 1995He; Column length: 30. m; Program: not specified
CapillarySPB-1683.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1733.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1185.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, 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.

Shehatta, 1993
Shehatta, I., Heat capacity at constant pressure of some halogen compounds, Thermochim. Acta, 1993, 213, 1-10. [all data]

Harrison and Moelwyn-Hughes, 1957
Harrison, D.; Moelwyn-Hughes, E.A., The heat capacities of certain liquids, Proc. Roy. Soc. (London), 1957, A239, 230-246. [all data]

Kurbatov, 1948
Kurbatov, V.Ya., Heat capacity of liquids. 2. Heat capacity and the temperature dependence of heat capacity from halogen derivatives of acylic hydrocarbons, Zh. Obshch. Kim., 1948, 18, 372-389. [all data]

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

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]

Laynez and Wadso, 1972
Laynez, J.; Wadso, I., Enthalpies of vaporization of organic compounds. IX. Some halogen substituted hydrocarbons and esters, Acta Chem. Scand., 1972, 26, 3148. [all data]

Laynez, Wadsö, et al., 1972
Laynez, José; Wadsö, Ingemar; Haug, Arne; Songstad, J.; Pilotti, Åke, Enthalpies of Vaporization of Organic Compounds. IX. Some Halogen Substituted Hydrocarbons and Esters., Acta Chem. Scand., 1972, 26, 3148-3152, https://doi.org/10.3891/acta.chem.scand.26-3148 . [all data]

Kudchadker, Kudchadker, et al., 1979
Kudchadker, A.P.; Kudchadker, S.A.; Shukla, R.P.; Patnaik, P.R., Vapor pressures and boiling points of selected halomethanes, J. Phys. Chem. Ref. Data, 1979, 8, 2, 499, https://doi.org/10.1063/1.555600 . [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]

Born, Ingemann, et al., 2000
Born, M.; Ingemann, S.; Nibbering, N.M.M., Thermochemical properties of halogen-substituted methanes, methyl radicals, and carbenes in the gas phase, Int. J. Mass Spectrom., 2000, 194, 2-3, 103-113, https://doi.org/10.1016/S1387-3806(99)00125-6 . [all data]

Yang and Yang, 1992
Yang, P.-F.; Yang, K.G., J. Am. Chem. Soc., 1992, 114, 6937. [all data]

Ma, Liao, et al., 1993
Ma, Z.-X.; Liao, C.-L.; Ng, C.Y.; Ma, N.G.; Li, W.-K., Adiabatic ionization energy and electron affinity of CH2Br, J. Chem. Phys., 1993, 99, 6470. [all data]

Kaposi, Riedel, et al., 1976
Kaposi, O.; Riedel, M.; Vass-Balthazar, K.; Sanchez, G.R.; Lelik, L., Mass-spectrometric determination of thermochemical data of CHBr3 and CBr4 by study of their electron impact and heterogeneous pyrolytic decompositions, Acta Chim. Acad. Sci. Hung., 1976, 89, 221. [all data]

Tsai, Baer, et al., 1975
Tsai, B.P.; Baer, T.; Werner, A.S.; Lin, S.F., A photoelectron-photoion coincidence study of the ionization and fragment appearance potentials of bromo- and iodomethanes, J. Phys. Chem., 1975, 79, 570. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Von Niessen, Asbrink, et al., 1982
Von Niessen, W.; Asbrink, L.; Bieri, G., 30.4 nm He(II) Photoelectron spectra of organic molecules. Part VI. Halogeno-compounds (C,H,X: X = Cl, Br, I), J. Electron Spectrosc. Relat. Phenom., 1982, 26, 173. [all data]

Wittel and Bock, 1974
Wittel, K.; Bock, H., Photoelektronenspekten und molekuleigenschaften. XXVII. Chlor- und bromathylene- beispiele fur anderungen in π- und σ-Systemen, Chem. Ber., 1974, 107, 317. [all data]

Dixon, Murrell, et al., 1971
Dixon, R.N.; Murrell, J.N.; Narayan, B., The photoelectron spectra of the halomethanes, Mol. Phys., 1971, 20, 611. [all data]

Potts, Lempka, et al., 1970
Potts, A.W.; Lempka, H.J.; Streets, D.G.; Price, W.C., Photoelectron spectra of the halides of elements in groups III, IV, V and VI, Phil. Trans. Roy. Soc. (London), 1970, A268, 59. [all data]

DeCorpo, Bafus, et al., 1971
DeCorpo, J.J.; Bafus, D.A.; Franklin, J.L., Enthalpies of formation of the monohalomethyl radicals from mass spectrometric studies of the dihalomethanes, J. Chem. Thermodyn., 1971, 3, 125. [all data]

Franklin and Haney, 1970
Franklin, J.L.; Haney, M.A., Energy distribution in ionic decomposition processes, Recent Developments in Mass Spectroscopy, ed. K. Ogata and T. Hayakawa Baltimore Univ. Park Press, Baltimore, MD, 1970, 909. [all data]

Reed and Snedden, 1956
Reed, R.I.; Snedden, W., Studies in electron impact methods. Part 6.-The formation of the methine and carbon ions, J. Chem. Soc. Faraday Trans., 1956, 55, 876. [all data]

Holmes, Lossing, et al., 1988
Holmes, J.L.; Lossing, F.P.; McFarlane, R.A., Stabilization energy and positional effects in halogen-substituted alkyl ions., Int. J. Mass Spectrom. Ion Phys., 1988, 86, 209. [all data]

Castello and Gerbino, 1988
Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 1988, 437, 33-45, https://doi.org/10.1016/S0021-9673(00)90369-8 . [all data]

Riedo, Fritz, et al., 1976
Riedo, F.; Fritz, D.; Tarján, G.; Kováts, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 1976, 126, 63-83, https://doi.org/10.1016/S0021-9673(01)84063-2 . [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Grigor'eva, Vasil'ev, et al., 1993
Grigor'eva, D.N.; Vasil'ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 1993, 48, 7, 817-822. [all data]

Helmig, Pollock, et al., 1996
Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 1996, 101, D9, 14697-14710, https://doi.org/10.1029/96JD00212 . [all data]

Weber, 1986
Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 8, 446-451, https://doi.org/10.1002/jhrc.1240090806 . [all data]

Matiella and Hsieh, 1990
Matiella, J.E.; Hsieh, T.C.-Y., Analysis of crabmeat volatile compounds, J. Food Sci., 1990, 55, 4, 962-966, https://doi.org/10.1111/j.1365-2621.1990.tb01575.x . [all data]

Peters, de Leer, et al., 1994
Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 1994, 686, 2, 253-261, https://doi.org/10.1016/0021-9673(94)00719-5 . [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/technicalseries1997-01-011.pdf. [all data]

Sorimachi, Tanabe, et al., 1995
Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S., Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis, Niigata-ken Eisei Kogai Kenkyusho Nenpo, 1995, 11, 75-79. [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]

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]


Notes

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