Ethanol, 2-bromo-
- Formula: C2H5BrO
- Molecular weight: 124.964
- IUPAC Standard InChIKey: LDLCZOVUSADOIV-UHFFFAOYSA-N
- CAS Registry Number: 540-51-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Ethylene bromohydrin; Glycol bromohydrin; 1-Bromo-2-ethanol; 2-Bromoethanol; 2-Hydroxyethyl bromide; CH2BrCH2OH(trans)
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Gas phase ion energetics data
Go To: Top, 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:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
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
LL - Sharon G. Lias and Joel F. Liebman
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Proton affinity (review) | 183.1 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 175.8 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.0 | PE | Ohno, Imai, et al., 1985 | LBLHLM |
10.62 | PE | Kimura, Katsumata, et al., 1981 | LLK |
10.63 | PE | Baker, Betteridge, et al., 1971 | LLK |
10.63 | PE | Baker, Betteridge, et al., 1971 | LLK |
10.62 | PE | Ohno, Imai, et al., 1985 | Vertical value; LBLHLM |
10.57 | PE | Kobayashi, 1984 | Vertical value; LBLHLM |
10.65 | PE | Hoppilliard and Solgadi, 1980 | Vertical value; LLK |
10.75 | PE | Hoppilliard and Solgadi, 1980 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CH3O+ | 11.34 | CH2Br | EI | Holmes and Lossing, 1988 | LL |
CH3O+ | 11.34 ± 0.05 | CH2Br | EI | Holmes and Lossing, 1984 | LBLHLM |
CH3O+[CH2OH+] | 11.314 ± 0.005 | CH2Br | PI | Ruscic and Berkowitz, 1994 | T = 0K; LL |
C2H5O+ | 10.47 ± 0.05 | Br | EI | Solka and Russell, 1974 | LLK |
C2H5O+[CH2CH2OH+] | 10.774 ± 0.005 | Br | PI | Ruscic and Berkowitz, 1994 | T = 0K; LL |
Mass spectrum (electron ionization)
Go To: Top, 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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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-2182 |
NIST MS number | 228077 |
Gas Chromatography
Go To: Top, 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
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1492. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, 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.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Ohno, Imai, et al., 1985
Ohno, K.; Imai, K.; Harada, Y.,
Variations in reactivity of lone-pair electrons due to intramolecular hydrogen bonding as observed by penning ionization electron spectroscopy,
J. Am. Chem. Soc., 1985, 107, 8078. [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]
Baker, Betteridge, et al., 1971
Baker, A.D.; Betteridge, D.; Kemp, N.R.; Kirby, R.E.,
Application of photoelectron spectrometry to pesticide analysis. II.Photoelectron spectra of hydroxy-, and halo-alkanes and halohydrins,
Anal. Chem., 1971, 43, 375. [all data]
Kobayashi, 1984
Kobayashi, T.,
Angle-resolved photoelectron spectroscopy of intramolecular hydrogen bond systems: 2-chloroethanol and 2-bromoethanol,
Phys. Lett. A, 1984, 103, 424. [all data]
Hoppilliard and Solgadi, 1980
Hoppilliard, Y.; Solgadi, D.,
Conformational analysis of 2-haloethanols and 2-methoxyethylhalides in a photoelectron spectrometer,
Tetrahedron, 1980, 36, 377. [all data]
Holmes and Lossing, 1988
Holmes, J.L.; Lossing, F.P.,
Heats of formation and bond dissociation energies in halogen-substituted methyl and ethyl radicals,
J. Am. Chem. Soc., 1988, 110, 7343. [all data]
Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P.,
Heats of formation of organic radicals from appearance energies,
Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [all data]
Ruscic and Berkowitz, 1994
Ruscic, B.; Berkowitz, J.,
The heats of formation of some C2H5O+ isomers, relevant bond energies in ethanol and PA(CH3CHO),
J. Chem. Phys., 1994, 101, 10936. [all data]
Solka and Russell, 1974
Solka, B.H.; Russell, M.E.,
Energetics of formation of some structural isomers of gaseous C2H5O+ C2H6N+ ions,
J. Phys. Chem., 1974, 78, 1268. [all data]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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