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Propane, 1-bromo-2-methyl-

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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 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
Deltafliquid-38.3kcal/molCmHolm, 1973Grignard Rx; ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
39.13298.15Shehatta, 1993DH
36.90298.Kurbatov, 1948T = 11 to 80°C, mean Cp, two temperatures.; 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:
BS - Robert L. Brown and Stephen E. Stein
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

Quantity Value Units Method Reference Comment
Tboil364.3 ± 0.9KAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus155.75KN/ATimmermans, 1952Uncertainty assigned by TRC = 1. K; TRC
Tfus155.KN/ATimmermans, 1935Uncertainty assigned by TRC = 2. K; TRC
Tfus155.8KN/ATimmermans, 1934Uncertainty assigned by TRC = 0.4 K; TRC
Tfus155.15KN/ATimmermans, 1927Uncertainty assigned by TRC = 0.5 K; TRC
Tfus155.1KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc567.2KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap8.34kcal/molN/AMajer and Svoboda, 1985 
Deltavap8.34 ± 0.02kcal/molCWadsö, Luoma, et al., 1968AC
Deltavap8.341 ± 0.005kcal/molCWadso, 1968ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.488364.3N/AMajer and Svoboda, 1985 
8.15320.A,EBStephenson and Malanowski, 1987Based on data from 305. - 363. K. See also Svoboda, Majer, et al., 1977.; AC
8.1296.AStephenson and Malanowski, 1987Based on data from 281. - 404. K. See also Dykyj, 1971.; AC
7.91 ± 0.02330.CSvoboda, Majer, et al., 1977AC
7.79 ± 0.02341.CSvoboda, Majer, et al., 1977AC
7.65 ± 0.02353.CSvoboda, Majer, et al., 1977AC
7.50 ± 0.02366.CSvoboda, Majer, et al., 1977AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
298. - 366.11.660.265567.2Majer and Svoboda, 1985 

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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - 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

Bromine anion + Propane, 1-bromo-2-methyl- = (Bromine anion bullet Propane, 1-bromo-2-methyl-)

By formula: Br- + C4H9Br = (Br- bullet C4H9Br)

Quantity Value Units Method Reference Comment
Deltar12.90kcal/molTDAsDougherty, 1974gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar21.8cal/mol*KHPMSDougherty, 1974gas phase; M
Quantity Value Units Method Reference Comment
Deltar6.40kcal/molTDAsDougherty, 1974gas phase; B

Propane, 2-bromo-2-methyl- = Propane, 1-bromo-2-methyl-

By formula: C4H9Br = C4H9Br

Quantity Value Units Method Reference Comment
Deltar4.54kcal/molEqkNesterova and Rozhnov, 1974gas phase; ALS

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

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
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)10.09 ± 0.02eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.11ESTLuo and Pacey, 1992LL
10.09PEKimura, Katsumata, et al., 1981LLK
10.10 ± 0.015PEHashmall and Heilbronner, 1970RDSH
10.09 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH

Ion clustering 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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Bromine anion + Propane, 1-bromo-2-methyl- = (Bromine anion bullet Propane, 1-bromo-2-methyl-)

By formula: Br- + C4H9Br = (Br- bullet C4H9Br)

Quantity Value Units Method Reference Comment
Deltar12.90kcal/molTDAsDougherty, 1974gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar21.8cal/mol*KHPMSDougherty, 1974gas phase; M
Quantity Value Units Method Reference Comment
Deltar6.40kcal/molTDAsDougherty, 1974gas 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-9144
NIST MS number 227727

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Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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
PackedSqualane27.666.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.671.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.676.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.680.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane65.674.Adlard, Evans, et al., 1965Ar, Celite; Column length: 1.2 m
PackedSqualane78.677.Adlard, Evans, et al., 1965Ar, Celite; Column length: 1.2 m
PackedSqualane100.680.Adlard, Evans, et al., 1965Ar, Celite; Column length: 1.5 m
PackedSqualane65.672.Adlard, Evans, et al., 1965Ar, Celite; Column length: 1.5 m
PackedSqualane78.675.Adlard, Evans, et al., 1965Ar, Celite; Column length: 1.5 m
PackedSqualane100.681.Adlard, Evans, et al., 1965N2, Celite; Column length: 1.8 m
PackedSqualane65.673.Adlard, Evans, et al., 1965N2, Celite; Column length: 1.8 m
PackedSqualane78.676.Adlard, Evans, et al., 1965N2, Celite; Column length: 1.8 m
PackedSqualane100.679.Adlard, Evans, et al., 1965Mixture, Celite; Column length: 1.5 m
PackedSqualane65.673.Adlard, Evans, et al., 1965Mixture, Celite; Column length: 1.5 m
PackedSqualane78.676.Adlard, Evans, et al., 1965Mixture, Celite; Column length: 1.5 m
PackedSqualane100.686.Adlard, Evans, et al., 1965He, Celite; Column length: 0.9 m
PackedSqualane65.677.Adlard, Evans, et al., 1965He, Celite; Column length: 0.9 m
PackedSqualane78.679.Adlard, Evans, et al., 1965He, Celite; Column length: 0.9 m
PackedSqualane100.682.Adlard, Evans, et al., 1965 
PackedSqualane65.674.Adlard, Evans, et al., 1965 
PackedSqualane78.677.Adlard, Evans, et al., 1965 
PackedApiezon L130.711.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)
PackedApiezon L70.699.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone677.Zenkevich and Marinichev, 2001Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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.

Holm, 1973
Holm, T., Thermochemistry of Grignard reagents. Enthalpies of formation of alkylmagnesium bromides and of alkyl bromides, J. Organomet. Chem., 1973, 56, 87-93. [all data]

Shehatta, 1993
Shehatta, I., Heat capacity at constant pressure of some halogen compounds, Thermochim. Acta, 1993, 213, 1-10. [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, 1935
Timmermans, J., Researches in Stoichiometry. I. The Heat of Fusion of Organic Compounds., Bull. Soc. Chim. Belg., 1935, 44, 17-40. [all data]

Timmermans, 1934
Timmermans, J., Theory of Concentrated Solutions XII., Bull. Soc. Chim. Belg., 1934, 43, 626. [all data]

Timmermans, 1927
Timmermans, J., The Melting Point of Organic Substances, Bull. Soc. Chim. Belg., 1927, 36, 502. [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]

Wadsö, Luoma, et al., 1968
Wadsö, Ingemar; Luoma, Sinikka; Olson, Thomas; Norin, Torbjörn, Heats of Vaporization of Organic Compounds. II. Chlorides, Bromides, and Iodides., Acta Chem. Scand., 1968, 22, 2438-2444, https://doi.org/10.3891/acta.chem.scand.22-2438 . [all data]

Wadso, 1968
Wadso, I., Heats of vaporization of organic compounds II. Chlorides, bromides, and iodides, Acta Chem. Scand., 1968, 22, 2438. [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]

Svoboda, Majer, et al., 1977
Svoboda, V.; Majer, V.; Veselý, F.; Pick, J., Heats of vaporization of alkyl bromides, Collect. Czech. Chem. Commun., 1977, 42, 6, 1755-1760, https://doi.org/10.1135/cccc19771755 . [all data]

Dykyj, 1971
Dykyj, J., Petrochemia, 1971, 11, 2, 27. [all data]

Dougherty, 1974
Dougherty, R.C., SN2 reactions in the gas phase. Alkyl group structural effects, Org. Mass Spectrom., 1974, 8, 85. [all data]

Nesterova and Rozhnov, 1974
Nesterova, T.N.; Rozhnov, A.M., Isomerization of isostructural monobromobutanes, Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 1974, 17, 556-558. [all data]

Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D., Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes, Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Hashmall and Heilbronner, 1970
Hashmall, J.A.; Heilbronner, E., n-Ionization potentials of alkyl bromides, Angew. Chem. Intern. Ed., 1970, 9, 305. [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]

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]

Adlard, Evans, et al., 1965
Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., 1965, 3, 9, 298-302, https://doi.org/10.1093/chromsci/3.9.298 . [all data]

von Kováts, 1958
von Kováts, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 1958, 41, 7, 1915-1932, https://doi.org/10.1002/hlca.19580410703 . [all data]

Zenkevich and Marinichev, 2001
Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 2001, 42, 5, 893-902. [all data]


Notes

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