Propane, 2-bromo-2-methyl-

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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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar
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, 2-bromo-2-methyl- = (Bromine anion • Propane, 2-bromo-2-methyl-)

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

Quantity Value Units Method Reference Comment
Δr65.3 ± 4.2kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Δr51.88kJ/molTDAsDougherty, 1974gas phase; B,M
Quantity Value Units Method Reference Comment
Δr80.8J/mol*KHPMSDougherty, 1974gas phase; M
Quantity Value Units Method Reference Comment
Δr30.5 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Δr28.0kJ/molTDAsDougherty, 1974gas phase; B

Fluorine anion + Propane, 2-bromo-2-methyl- = (Fluorine anion • Propane, 2-bromo-2-methyl-)

By formula: F- + C4H9Br = (F- • C4H9Br)

Quantity Value Units Method Reference Comment
Δr93.3 ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B
Quantity Value Units Method Reference Comment
Δr64.0 ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B

Chlorine anion + Propane, 2-bromo-2-methyl- = (Chlorine anion • Propane, 2-bromo-2-methyl-)

By formula: Cl- + C4H9Br = (Cl- • C4H9Br)

Quantity Value Units Method Reference Comment
Δr74.1 ± 4.2kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr37.2 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B

Sodium ion (1+) + Propane, 2-bromo-2-methyl- = (Sodium ion (1+) • Propane, 2-bromo-2-methyl-)

By formula: Na+ + C4H9Br = (Na+ • C4H9Br)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
57.3298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

Propane, 2-bromo-2-methyl- = 1-Propene, 2-methyl- + Hydrogen chloride

By formula: C4H9Br = C4H8 + HCl

Quantity Value Units Method Reference Comment
Δr79. ± 4.kJ/molEqkKistiakowsky and Stauffer, 1937gas phase; ALS

Hydrogen bromide + 1-Propene, 2-methyl- = Propane, 2-bromo-2-methyl-

By formula: HBr + C4H8 = C4H9Br

Quantity Value Units Method Reference Comment
Δr-78.868kJ/molEqkHowlett, 1957gas phase; ALS

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

By formula: C4H9Br = C4H9Br

Quantity Value Units Method Reference Comment
Δr19.0kJ/molEqkNesterova and Rozhnov, 1974gas phase; ALS

Gas phase ion energetics data

Go To: Top, Reaction thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

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)9.92 ± 0.03eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.95ESTLuo and Pacey, 1992LL
9.95 ± 0.015PEHashmall and Heilbronner, 1970RDSH
9.89 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
9.95PEKimura, Katsumata, et al., 1981Vertical value; LLK
10.05PEFlamini, Semprini, et al., 1976Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H9+9.85 ± 0.01BrPIMcLoughlin and Traeger, 1979LLK

Mass spectrum (electron ionization)

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, 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

Spectrum

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Additional Data

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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-1604
NIST MS number 227729

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Gas Chromatography

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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
PackedSqualane27.595.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.600.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.603.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedApiezon L130.632.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)
PackedApiezon L70.619.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)

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

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Column type Active phase I Reference Comment
CapillarySE-54623.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryApiezon L130.633.Arruda, Junkes, et al., 2008 

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone615.Zenkevich and Marinichev, 2001Program: not specified

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics 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.

Li, Ross, et al., 1996
Li, C.; Ross, P.; Szulejko, J.; McMahon, T.B., High-Pressure Mass Spectrometric Investigations of the Potential Energy Surfaces of Gas-Phase Sn2 Reactions., J. Am. Chem. Soc., 1996, 118, 39, 9360, https://doi.org/10.1021/ja960565o . [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]

Larson and McMahon, 1983
Larson, J.W.; McMahon, T.B., Strong hydrogen bonding in gas-phase anions. An ion cyclotron resonance determination of fluoride binding energetics to bronsted acids from gas-phase fluoride exchange equilibria measurements, J. Am. Chem. Soc., 1983, 105, 2944. [all data]

McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G., An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions, Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7 . [all data]

Kistiakowsky and Stauffer, 1937
Kistiakowsky, G.B.; Stauffer, C.H., The kinetics of gaseous addition of halogen acids to isobutene, 1937, 165-170. [all data]

Howlett, 1957
Howlett, K.E., The use of equilibrium constants to calculate thermodynamic quantities. Part III. Equilibria in the system tert.-butyl bromideisobutene-hydrogen bromide, J. Chem. Soc., 1957, 2834-2836. [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]

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]

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]

Flamini, Semprini, et al., 1976
Flamini, A.; Semprini, E.; Stefani, F.; Sorriso, S.; Cardaci, G., He(I) photoelectron spectra and semiempirical molecular-orbital calculations on methylmetal halides of group 4A elements, J. Chem. Soc. Dalton Trans., 1976, 731. [all data]

McLoughlin and Traeger, 1979
McLoughlin, R.G.; Traeger, J.C., Heat of formation for tert-butyl cation in the gas phase, J. Am. Chem. Soc., 1979, 101, 5791. [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]

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]

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]

Arruda, Junkes, et al., 2008
Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 2008, 22, 3-4, 186-194, https://doi.org/10.1002/cem.1121 . [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, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References