Ethyl bromide
- Formula: C2H5Br
- Molecular weight: 108.965
- IUPAC Standard InChIKey: RDHPKYGYEGBMSE-UHFFFAOYSA-N
- CAS Registry Number: 74-96-4
- 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: Ethane, bromo-; Bromic ether; Bromoethane; Hydrobromic ether; Monobromoethane; C2H5Br; 1-Bromoethane; Bromure d'ethyle; Etylu bromek; Halon 2001; NCI-C55481; UN 1891; NSC 8824
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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 | -15.2 | kcal/mol | Cm | Kudchadker and Kudchadker, 1979 | |
ΔfH°gas | -15.6 ± 1.5 | kcal/mol | Chyd | Ashcroft, Carson, et al., 1965 | |
ΔfH°gas | -14.79 ± 0.24 | kcal/mol | Chyd | Fowell, Lacher, et al., 1965 | |
ΔfH°gas | -15.45 ± 0.50 | kcal/mol | Eqk | Lane, Linnett, et al., 1953 |
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 |
---|---|---|---|---|---|
ΔfH°liquid | -22.83 ± 0.50 | kcal/mol | Chyd | Ashcroft, Carson, et al., 1965 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -23.0 ± 1.5 kcal/mol; ALS |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
25.29 | 298.15 | Shehatta, 1993 | DH |
24.09 | 298. | Kurbatov, 1948 | T = -50 to 37°C; mean Cp, five temperatures.; DH |
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
By formula: Br- + C2H5Br = (Br- • C2H5Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.0 ± 1.0 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrH° | 11.60 | kcal/mol | TDAs | Dougherty, 1974 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.2 | cal/mol*K | HPMS | Dougherty, 1974 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.90 ± 0.20 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrG° | 5.90 | kcal/mol | TDAs | Dougherty, 1974 | gas phase; B |
By formula: Cl- + C2H5Br = (Cl- • C2H5Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.6 ± 1.0 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.92 ± 0.20 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
By formula: C2H5Br = HBr + C2H4
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 19.20 ± 0.50 | kcal/mol | Eqk | Lane, Linnett, et al., 1953 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 19.1 kcal/mol; ALS |
By formula: H2 + C2H5Br = HBr + C2H6
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -14.11 ± 0.27 | kcal/mol | Chyd | Fowell, Lacher, et al., 1965 | gas phase; ALS |
By formula: H2 + 2C2H5Br = 2C2H6 + Br2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 5.6 ± 3.0 | kcal/mol | Chyd | Ashcroft, Carson, et al., 1965 | liquid 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) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
0.13 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
0.13 | V | N/A |
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 σ = 1
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a' | 1 | CH3 d-str | 2988 | C | 2988 S | gas | 2971 p | liq. | OV(ν13) | |
a' | 2 | CH2 s-str | 2937 | B | 2936.5 S | gas | 2924 p | liq. | ||
a' | 3 | CH3 s-str | 2880 | B | 2879.8 S | gas | ||||
a' | 4 | CH2 scis | 1451 | D | 1451 M | gas | 1442 dp | liq. | OV(ν5+ν14) | |
a' | 5 | CH3 d-deform | 1451 | D | 1451 M | gas | 1442 dp | liq. | OV(ν4+ν14) | |
a' | 6 | CH3 s-deform | 1386 | B | 1386 M | gas | ||||
a' | 7 | CH2 wag | 1252 | E | 1258 VS | gas | 1248 p | liq. | FR(ν9+ν11) | |
a' | 7 | CH2 wag | 1252 | E | 1247 VS | gas | 1248 p | liq. | FR(ν9+ν11) | |
a' | 8 | CH3 rock | 1061 | D | 1061 VW | gas | 1069 p | liq. | ||
a' | 9 | CC str | 964 | B | 964 S | gas | 960 dp | liq. | OV(ν15) | |
a' | 10 | CBr str | 583 | B | 583 VS | gas | 560 p | liq. | ||
a' | 11 | CCBr deform | 290 | B | 290 S | gas | 292 p | liq. | ||
a | 12 | CH2 a-str | 3018 | B | 3018 S | gas | ||||
a | 13 | CH3 d-str | 2988 | C | 2988 S | gas | 2971 p | liq. | OV(ν1) | |
a | 14 | CH3 d-deform | 1451 | D | 1451 M | gas | 1442 dp | liq. | OV(ν4,ν5) | |
a | 15 | CH2 twist | 1248 | E | CF | |||||
a | 16 | CH3 rock | 964 | D | 964 S | gas | 960 dp | liq. | OV(ν9) | |
a | 17 | CH2 rock | 770 | B | 770 M | gas | ||||
a | 18 | Torsion | 247 | C | 247 | gas | MW: ν247 | |||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
S | Strong |
M | Medium |
VW | Very weak |
p | Polarized |
dp | Depolarized |
FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
CF | Calculated frequency |
OV | Overlapped by band indicated in parentheses. |
MW | Torsional Frequency calculated from microwave spectroscopic data. |
B | 1~3 cm-1 uncertainty |
C | 3~6 cm-1 uncertainty |
D | 6~15 cm-1 uncertainty |
E | 15~30 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Kudchadker and Kudchadker, 1979
Kudchadker, S.A.; Kudchadker, A.P.,
Ideal gas thermodynamic properties of selected bromoethanes and iodoethane,
J. Phys. Chem. Ref. Data, 1979, 8, 519-526. [all data]
Ashcroft, Carson, et al., 1965
Ashcroft, S.J.; Carson, A.S.; Carter, W.; Laye, P.G.,
Thermochemistry of reductions caused by lithium aluminium hydride. Part 3.- The C-halogen bond dissociation energies in ethyl iodine and ethyl bromide,
Trans. Faraday Soc., 1965, 61, 225-229. [all data]
Fowell, Lacher, et al., 1965
Fowell, P.; Lacher, J.R.; Park, J.D.,
Reaction heats of organic compounds. Part 3.-Heats of hydrogenation of methyl bromide and ethyl bromide,
Trans. Faraday Soc., 1965, 61, 1324-1327. [all data]
Lane, Linnett, et al., 1953
Lane, M.R.; Linnett, J.W.; Oswin, H.G.,
A study of the C2H4+HCl=C2H5Cl and C2H4+Hbr=C2H5Br equilibria,
Proc. Roy. Soc. London A, 1953, 216, 361-374. [all data]
Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P.,
Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [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]
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]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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