Ethyl bromide
- Formula: C2H5Br
- Molecular weight: 108.965
- IUPAC Standard InChI: InChI=1S/C2H5Br/c1-2-3/h2H2,1H3
- 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 | -63.6 | kJ/mol | Cm | Kudchadker and Kudchadker, 1979 | |
| ΔfH°gas | -65.3 ± 6.3 | kJ/mol | Chyd | Ashcroft, Carson, et al., 1965 | |
| ΔfH°gas | -61.9 ± 1.0 | kJ/mol | Chyd | Fowell, Lacher, et al., 1965 | |
| ΔfH°gas | -64.6 ± 2.1 | kJ/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 | -95.5 ± 2.1 | kJ/mol | Chyd | Ashcroft, Carson, et al., 1965 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -96.2 ± 6.3 kJ/mol; ALS |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 105.8 | 298.15 | Shehatta, 1993 | DH |
| 100.8 | 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° | 50.2 ± 4.2 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
| ΔrH° | 48.53 | kJ/mol | TDAs | Dougherty, 1974 | gas phase; B,M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 80.3 | J/mol*K | HPMS | Dougherty, 1974 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 24.7 ± 0.84 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
| ΔrG° | 24.7 | kJ/mol | TDAs | Dougherty, 1974 | gas phase; B |
+
= (
•
)
By formula: Cl- + C2H5Br = (Cl- • C2H5Br)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 56.9 ± 4.2 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 29.0 ± 0.84 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
=
+
By formula: C2H5Br = HBr + C2H4
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 80.3 ± 2.1 | kJ/mol | Eqk | Lane, Linnett, et al., 1953 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 79.9 kJ/mol; ALS |
+
=
+
By formula: H2 + C2H5Br = HBr + C2H6
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -59.0 ± 1.1 | kJ/mol | Chyd | Fowell, Lacher, et al., 1965 | gas phase; ALS |
+ 2
= 2
+
By formula: H2 + 2C2H5Br = 2C2H6 + Br2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 23. ± 13. | kJ/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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