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Methane, bromochloro-

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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
Deltafgas-20. ± 7.kJ/molEqkSkorobogatov, Dymov, et al., 1996 

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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil341.KN/AAmerican Tokyo Kasei, 1988BS
Tboil342.KN/ABuckingham and Donaghy, 1982BS
Quantity Value Units Method Reference Comment
Tfus185.2KN/AMcDonald, Shrader, et al., 1959Uncertainty assigned by TRC = 0.05 K; TRC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
42.0241.AStephenson and Malanowski, 1987Based on data from 226. - 341. K.; AC
33.5304.N/AMcDonald, Shrader, et al., 1959, 2Based on data from 289. - 341. K. See also Kudchadker, Kudchadker, et al., 1979.; 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
226.6 - 341.3.52077895.556-86.447McDonald, Shrader, et al., 1959, 2

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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: John E. Bartmess

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

CHBrCl- + Hydrogen cation = Methane, bromochloro-

By formula: CHBrCl- + H+ = CH2BrCl

Quantity Value Units Method Reference Comment
Deltar1561. ± 13.kJ/molG+TSBorn, Ingemann, et al., 2000gas phase
Quantity Value Units Method Reference Comment
Deltar1528. ± 13.kJ/molIMRBBorn, Ingemann, et al., 2000gas phase

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
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)10.77 ± 0.01eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.77PENovak, Cvitas, et al., 1981LLK
10.77 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
10.75 ± 0.05EIHarrison and Shannon, 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH2Cl+11.6 ± 0.1BrEIHarrison and Shannon, 1962RDSH

De-protonation reactions

CHBrCl- + Hydrogen cation = Methane, bromochloro-

By formula: CHBrCl- + H+ = CH2BrCl

Quantity Value Units Method Reference Comment
Deltar1561. ± 13.kJ/molG+TSBorn, Ingemann, et al., 2000gas phase; B
Quantity Value Units Method Reference Comment
Deltar1528. ± 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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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- 917
NIST MS number 228806

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Vibrational and/or electronic energy levels

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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: Takehiko Shimanouchi

Symmetry:   Cs     Symmetry Number sigma = 1


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a' 1 CH2 s-str 3003  A 3003 S gas 2986 M p liq.
a' 2 CH2 scis 1482  E 1482 M gas 1410 M p liq. Corresponding freq. in liquid state is found at «nu»1407 cm(«nu»1). Band may assign to overton
a' 3 CH2 wag 1231  B 1231 S gas 1229 W p liq.
a' 4 CCl str 744  B 744 VS gas 731 M p liq.
a' 5 CBr str 614  B 614 S gas 606 S p liq.
a' 6 CBrCl scis 229  C 229 S p liq.
a 7 CH2 a-str 3066  B 3066 W gas 3055 M dp liq.
a 8 CH2 twist 1128  C 1128 W liq. 1130 W liq.
a 9 CH2 rock 852  B 852 W gas 848 W liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
pPolarized
dpDepolarized
A0~1 cm-1 uncertainty
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
E15~30 cm-1 uncertainty

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-1100.607.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-1125.611.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedOV-175.602.Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSqualane27.569.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.575.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.578.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.582.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSP-1000100.1064.58Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-1000125.1066.29Castello and Gerbino, 1988He, Chromosorb W DMCS; Column length: 3. m
PackedSP-100075.1057.8Castello 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
CapillarySE-54617.Weber, 198625. m/0.31 mm/0.17 «mu»m, H2, 2. K/min; Tstart: 35. C

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

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Column type Active phase I Reference Comment
CapillarySupelcowax-101054.Chung, 199960. m/0.25 mm/0.25 «mu»m, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min

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

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Column type Active phase I Reference Comment
CapillarySPB-1598.Flanagan, Streete, et al., 199760. m/0.53 mm/5. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1598.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1060.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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.

Skorobogatov, Dymov, et al., 1996
Skorobogatov, G.A.; Dymov, B.P.; Nedozrelova, I.V., Equilibrium and rate constants of the reactions RBr<---->R + Br and Br + RBr<---->Br2 + R (R = CH2Cl, CHCl2, CCl3, and CBrF2) at 300-700°C, Russ. J. Gen. Chem. (Engl. Transl.), 1996, 66, 1777-1785. [all data]

American Tokyo Kasei, 1988
American Tokyo Kasei, TCI American Organic Chemical 88/89 Catalog, American Tokyo Kasei, Portland, OR, 1988, 1610. [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

McDonald, Shrader, et al., 1959
McDonald, R.A.; Shrader, S.A.; Stull, D.R., Vapor Pressures and Freezing Points of 30 Organics, J. Chem. Eng. Data, 1959, 4, 311. [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]

McDonald, Shrader, et al., 1959, 2
McDonald, R.A.; Shrader, S.A.; Stull, D.R., Vapor Pressures and Freezing Points of Thirty Pure Organic Compounds., J. Chem. Eng. Data, 1959, 4, 4, 311-313, https://doi.org/10.1021/je60004a009 . [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]

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]

Novak, Cvitas, et al., 1981
Novak, I.; Cvitas, T.; Klasinc, L.; Gusten, H., Photoelectron spectra of some halogenomethanes, J. Chem. Soc. Faraday Trans. 2, 1981, 77, 2049. [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]

Harrison and Shannon, 1962
Harrison, A.G.; Shannon, T.W., An electron impact study of chloromethyl and dichloromethyl derivatives, Can. J. Chem., 1962, 40, 1730. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [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]

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]

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]

Chung, 1999
Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 1999, 47, 6, 2280-2287, https://doi.org/10.1021/jf981027t . [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]

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, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, References