Acetylene, bromo-
- Formula: C2HBr
- Molecular weight: 104.933
- IUPAC Standard InChIKey: RUEKPBLTWGFBOD-UHFFFAOYSA-N
- CAS Registry Number: 593-61-3
- Chemical structure:
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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 |
---|---|---|---|---|---|
ΔfH°gas | 269. ± 6.3 | kJ/mol | Ion | Okabe, 1975 |
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
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 277.9 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 277.8 | K | N/A | Buckingham and Donaghy, 1982 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
25.6 | 273. | A | Stephenson and Malanowski, 1987 | Based on data from 214. to 273. K.; AC |
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:
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) | 10.31 ± 0.02 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.31 ± 0.02 | PE | Allan, Kloster-Jensen, et al., 1977 | LLK |
10.762 ± 0.004 | S | Evans, Scheps, et al., 1973 | LLK |
10.3 ± 0.1 | EI | Kloster-Jensen, Pascual, et al., 1970 | RDSH |
10.24 | PE | Haink, Heilbronner, et al., 1970 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
Br+ | 15.90 | C2H | PI | Eland, 1979 | Unpublished result of S.I.Miller and J.Berkowitz; LLK |
CBr+ | 18.1 ± 0.1 | CH | EI | Kloster-Jensen, Pascual, et al., 1970 | RDSH |
CH+ | 20.3 ± 0.2 | CBr | EI | Kloster-Jensen, Pascual, et al., 1970 | RDSH |
C2H+ | 15.56 | Br | PI | Eland, 1979 | Unpublished result of S.I.Miller and J.Berkowitz; LLK |
C2H+ | 15.4 ± 0.1 | Br | PE | Allan, Kloster-Jensen, et al., 1977 | Unpublished result of H. Baumgartel, E. Kloster-Jensen, W. Lohr, J.P. Maier, H. Oertel, and H. Schenk; LLK |
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: C∞ν Symmetry Number σ = 1
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
σ+ | 1 | CH str | 3325 | B | 3325 VS | gas | ||||
σ+ | 2 | CC str | 2085 | B | 2085 VS | gas | ||||
σ+ | 3 | CBr str | 618 | C | 618 VS | gas | SF(ν4) | |||
π | 4 | CH bend | 618 | C | 618 VS | gas | SF(ν3) | |||
π | 5 | CCBr bend | 295 | B | 295 W | gas | ||||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
W | Weak |
SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
B | 1~3 cm-1 uncertainty |
C | 3~6 cm-1 uncertainty |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Okabe, 1975
Okabe, H.,
Photodissociation of acetylene and bromoacetylene in the vacuum ultraviolet. Production of electronically excited ethynyl and ethynylene molecules,
J. Chem. Phys., 1975, 62, 2782-2787. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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]
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]
Allan, Kloster-Jensen, et al., 1977
Allan, M.; Kloster-Jensen, E.; Maier, J.P.,
Emission spectra of Cl-C≡C-H+, Br-C≡C-H+ and I-C≡C-H+ radical cations: A2Π → X.2Π band systems and the decay of the A2Π states,
J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1406. [all data]
Evans, Scheps, et al., 1973
Evans, K.; Scheps, R.; Rice, S.A.; Heller, D.,
Primary photochemical and photophysical processes in chloro- and bromo-acetylene,
J. Chem. Soc. Faraday Trans. 2, 1973, 69, 856. [all data]
Kloster-Jensen, Pascual, et al., 1970
Kloster-Jensen, E.; Pascual, C.; Vogt, J.,
Mass spectrometric studies of mono- and di-haloacetylenes,,
Helv. Chim. Acta, 1970, 53, 2109. [all data]
Haink, Heilbronner, et al., 1970
Haink, H.J.; Heilbronner, E.; Hornung, V.; KlosterJensen, E.,
Die Photoelektron-Spektren der Monohalogenacetylene,
Helv. Chim. Acta, 1970, 53, 1073. [all data]
Eland, 1979
Eland, J.H.D.,
Dissociations of state-selected C2H2+, H2S+ and D2S+ ions studied by photoelectron-photoion coincidence spectroscopy,
Int. J. Mass Spectrom. Ion Phys., 1979, 31, 161. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy Tboil Boiling point ΔfH°gas Enthalpy of formation of gas at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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