Bromine

Formula: Br₂
Molecular weight: 159.808
IUPAC Standard InChI: InChI=1S/Br2/c1-2
IUPAC Standard InChIKey: GDTBXPJZTBHREO-UHFFFAOYSA-N
CAS Registry Number: 7726-95-6
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: Br2; Brom; Brome; Bromo; Broom; UN 1744; Dibromine
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Information on this page:
Other data available:
- Reaction thermochemistry data: reactions 51 to 55
- Mass spectrum (electron ionization)
Data at other public NIST sites:
- Gas Phase Kinetics Database
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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Constants of diatomic molecules, References, Notes

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	30.91 ± 0.11	kJ/mol	Review	Cox, Wagman, et al., 1984	CODATA Review value
Δ_fH°_gas	30.91	kJ/mol	Review	Chase, 1998	Data last reviewed in June, 1982
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	245.468 ± 0.005	J/mol*K	Review	Cox, Wagman, et al., 1984	CODATA Review value
S°_{gas,1 bar}	245.38	J/mol*K	Review	Chase, 1998	Data last reviewed in June, 1982

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
C_p = heat capacity (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.

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View table.

Temperature (K)	332.503 to 3400.	3400. to 6000.
A	38.52723	34.99288
B	-1.976835	9.252248
C	1.526107	-2.361588
D	-0.198398	0.154336
E	-0.185815	-43.07637
F	18.87620	-7.467771
G	291.4863	273.6303
H	30.91001	30.91001
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in June, 1982	Data last reviewed in June, 1982

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Constants of diatomic molecules, References, Notes

Quantity	Value	Units	Method	Reference	Comment
S°_liquid	152.21 ± 0.30	J/mol*K	Review	Cox, Wagman, et al., 1984	CODATA Review value

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Constants of diatomic molecules, References, Notes

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity	Value	Units	Method	Reference	Comment
T_fus	266.0	K	N/A	Weber, 1912	Uncertainty assigned by TRC = 0.3 K; TRC
T_fus	254.15	K	N/A	Serullas, 1827	Uncertainty assigned by TRC = 10. K; TRC

Enthalpy of vaporization

Δ_vapH (kJ/mol)	Temperature (K)	Method	Reference	Comment
29.8	358.	N/A	Blair and Ihle, 1973	Based on data from 343. to 383. K.; AC
31.3	312.	N/A	Fischer and Bingle, 1955	Based on data from 297. to 389. K.; AC
17.6	206.	C	Giauque and Wiebe, 1928	AC

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)

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Temperature (K)	A	B	C	Reference	Comment
343. to 383.	4.70827	1562.264	0.628	Blair and Ihle, 1973	Coefficents calculated by NIST from author's data.
224.5 to 331.4	2.94529	638.258	-115.144	Stull, 1947	Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, Constants of diatomic molecules, References, Notes

Data compiled as indicated in comments:
MS - José A. Martinho Simões
B - John E. Bartmess
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.

Reactions 1 to 50

C₈H₆MoO₃ (cr) + Bromine (solution) = (solution) + (cr)

By formula: C₈H₆MoO₃ (cr) + Br₂ (solution) = HBr (solution) + C₈H₅BrMoO₃ (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-150. ± 12.	kJ/mol	N/A	Nolan, López de la Vega, et al., 1986	solvent: Carbon tetrachloride; The reaction enthalpy was calculated Nolan, López de la Vega, et al., 1986 from the experimental values for the enthalpies of the following reactions: Mo(Cp)(CO)3(H)(cr) + 2Br2(solution) = Mo(Cp)(CO)2(Br)3(solution) + HBr(solution) + CO(solution), -254.0 ± 8.4 kJ/mol, and Mo(Cp)(CO)3(Br)(cr) + Br2(solution) = Mo(Cp)(CO)2(Br)3(solution) + CO(solution), -104.2 ± 8.4 kJ/mol; MS

C₁₆H₁₀Mo₂O₆ (cr) + Bromine (solution) = 2 (cr)

By formula: C₁₆H₁₀Mo₂O₆ (cr) + Br₂ (solution) = 2C₈H₅BrMoO₃ (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-177. ± 17.	kJ/mol	N/A	Nolan, López de la Vega, et al., 1986	solvent: Carbon tetrachloride; The reaction enthalpy was calculated Nolan, López de la Vega, et al., 1986 from the experimental values for the enthalpies of the following reactions: [Mo(Cp)(CO)3]2(cr) + 3Br2(solution) = 2Mo(Cp)(CO)2(Br)3(solution) + 2CO(solution), -384.9 ± 4.2 kJ/mol, and Mo(Cp)(CO)3(Br)(cr) + Br2(solution) = Mo(Cp)(CO)2(Br)3(solution) + CO(solution), -104.2 ± 8.4 kJ/mol; MS

+ Bromine = ( • Bromine )

By formula: Br^- + Br₂ = (Br^- • Br₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	127. ± 7.1	kJ/mol	CIDT	Nizzi, Pommerening, et al., 1998	gas phase; B
Δ_rH°	141.0	kJ/mol	N/A	Check, Faust, et al., 2001	gas phase; Fe-; ; ΔS(EA)=5.8; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	94.14	kJ/mol	N/A	Check, Faust, et al., 2001	gas phase; Fe-; ; ΔS(EA)=5.8; B

+ Bromine =

By formula: C₄H₈ + Br₂ = C₄H₈Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-120.9	kJ/mol	Cm	Lister, 1941	gas phase; Heat of bromination at 300 K; ALS
Δ_rH°	-123.2 ± 0.84	kJ/mol	Cm	Conn, Kistiakowsky, et al., 1938	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -123.8 ± 0.84 kJ/mol; At 355 °K; ALS

+ Bromine =

By formula: C₄H₈ + Br₂ = C₄H₈Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-121.1 ± 0.84	kJ/mol	Cm	Conn, Kistiakowsky, et al., 1938	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -121.7 ± 0.84 kJ/mol; At 355 °K; ALS

+ Bromine =

By formula: C₂H₄ + Br₂ = C₂H₄Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-120.9 ± 1.3	kJ/mol	Cm	Conn, Kistiakowsky, et al., 1938	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -121.6 ± 1.3 kJ/mol; At 355 °K; ALS

+ Bromine =

By formula: C₃H₆ + Br₂ = C₃H₆Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-122.5 ± 0.84	kJ/mol	Cm	Conn, Kistiakowsky, et al., 1938	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -123.1 ± 0.84 kJ/mol; At 355 °K; ALS

+ = + Bromine

By formula: HBr + C₇H₇Br = C₇H₈ + Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	33.9 ± 4.2	kJ/mol	Eqk	Benson and Buss, 1957	gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = 33. ± 4. kJ/mol; ALS

= + Bromine

By formula: CBr₂O = CO + Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	33.9 ± 0.42	kJ/mol	Eqk	Dunning and Pritchard, 1972	gas phase; ALS
Δ_rH°	4.3 ± 0.4	kJ/mol	Eqk	Schumacher and Bergmann, 1931	gas phase; ALS

(l) + 3 Bromine (l) = Br₃In (cr) + 3 (g)

By formula: C₃H₉In (l) + 3Br₂ (l) = Br₃In (cr) + 3CH₃Br (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-665.3 ± 4.2	kJ/mol	RSC	Clarke and Price, 1968	Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS

(l) + 2 Bromine (l) = 2 (g) + (cr)

By formula: C₂H₆Hg (l) + 2Br₂ (l) = 2CH₃Br (g) + Br₂Hg (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-302.1 ± 2.5	kJ/mol	RSC	Hartley, Pritchard, et al., 1950	Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS

(l) + Bromine (g) = (l) + C₃H₉BrSn (l)

By formula: C₁₀H₁₆Sn (l) + Br₂ (g) = C₇H₇Br (l) + C₃H₉BrSn (l)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-226.6 ± 0.9	kJ/mol	RSC	Pedley and Skinner, 1959	Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS

(l) + Bromine (g) = C₃H₉BrSn (l) + (g)

By formula: C₄H₁₂Sn (l) + Br₂ (g) = C₃H₉BrSn (l) + CH₃Br (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-202.1 ± 2.9	kJ/mol	RSC	Pedley, Skinner, et al., 1957	Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS

C₈H₆MoO₃ (cr) + 2 Bromine (solution) = C₇H₅Br₃MoO₂ (solution) + (solution) + (solution)

By formula: C₈H₆MoO₃ (cr) + 2Br₂ (solution) = C₇H₅Br₃MoO₂ (solution) + HBr (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-254.0 ± 8.4	kJ/mol	RSC	Nolan, López de la Vega, et al., 1986	solvent: Carbon tetrachloride; MS

+ Bromine = +

By formula: C₃H₄O₄ + Br₂ = HBr + C₃H₃BrO₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-66.0 ± 2.9	kJ/mol	Cm	Koros, Orban, et al., 1979	liquid phase; solvent: Sulfuric acid (1M); Bromination; ALS

(l) + Bromine (l) = 2C₃H₉BrSn (l)

By formula: C₆H₁₈Sn₂ (l) + Br₂ (l) = 2C₃H₉BrSn (l)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-293.9 ± 2.1	kJ/mol	RSC	Pedley, Skinner, et al., 1957	Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970, 2.; MS

C₁₆H₁₀Mo₂O₆ (cr) + 3 Bromine (solution) = 2C₇H₅Br₃MoO₂ (solution) + 2 (solution)

By formula: C₁₆H₁₀Mo₂O₆ (cr) + 3Br₂ (solution) = 2C₇H₅Br₃MoO₂ (solution) + 2CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-384.9 ± 4.2	kJ/mol	RSC	Nolan, López de la Vega, et al., 1986	solvent: Carbon tetrachloride; MS

+ = + Bromine

By formula: HBr + C₃H₅BrO = C₃H₆O + Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	31.1 ± 8.4	kJ/mol	Eqk	King, Golden, et al., 1971	gas phase; Heat of bromination at 516-618 K; ALS

(cr) + Bromine (solution) = C₇H₅Br₃MoO₂ (solution) + (solution)

By formula: C₈H₅BrMoO₃ (cr) + Br₂ (solution) = C₇H₅Br₃MoO₂ (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-104.2 ± 8.4	kJ/mol	RSC	Nolan, López de la Vega, et al., 1986	solvent: Carbon tetrachloride; MS

C₁₂H₇MnO₅ (cr) + 1.5 Bromine (g) = (g) + (cr) + 5 (g)

By formula: C₁₂H₇MnO₅ (cr) + 1.5Br₂ (g) = C₇H₇Br (g) + Br₂Mn (cr) + 5CO (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-194.5 ± 7.8	kJ/mol	HAL-HFC	Connor, Zafarani-Moattar, et al., 1982	MS

Bromine + =

By formula: Br₂ + C₈H₁₄ = C₈H₁₄Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-122.63	kJ/mol	Cm	Lister, 1941	gas phase; Heat of bromination at 300 K; ALS

C₆F₃MnO₅ (cr) + 1.5 Bromine (g) = (cr) + 5 (g) + (g)

By formula: C₆F₃MnO₅ (cr) + 1.5Br₂ (g) = Br₂Mn (cr) + 5CO (g) + CBrF₃ (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-173. ± 3.	kJ/mol	HAL-HFC	Connor, Zafarani-Moattar, et al., 1982	MS

C₇F₃MnO₆ (cr) + 1.5 Bromine (g) = (cr) + 6 (g) + (g)

By formula: C₇F₃MnO₆ (cr) + 1.5Br₂ (g) = Br₂Mn (cr) + 6CO (g) + CBrF₃ (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-161. ± 2.	kJ/mol	HAL-HFC	Connor, Zafarani-Moattar, et al., 1982	MS

+ Bromine =

By formula: C₆H₁₀ + Br₂ = C₆H₁₀Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-140.71	kJ/mol	Cm	Lister, 1941	gas phase; Heat of bromination at 300 K; ALS

+ Bromine =

By formula: C₇H₁₂ + Br₂ = C₇H₁₂Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-127.4	kJ/mol	Cm	Lister, 1941	gas phase; Heat of bromination at 300 K; ALS

+ Bromine = C₇H₁₄Br₂

By formula: C₇H₁₄ + Br₂ = C₇H₁₄Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-126.5	kJ/mol	Cm	Lister, 1941	gas phase; Heat of bromination at 300 K; ALS

+ Bromine =

By formula: C₅H₈ + Br₂ = C₅H₈Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-119.7 ± 2.5	kJ/mol	Cm	Lister, 1941	gas phase; Halogenation at 27 C; ALS

(cr) + 1.5 Bromine (g) = (cr) + 5 (g) + (g)

By formula: C₆H₃MnO₅ (cr) + 1.5Br₂ (g) = Br₂Mn (cr) + 5CO (g) + CH₃Br (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-209. ± 3.	kJ/mol	HAL-HFC	Connor, Zafarani-Moattar, et al., 1982	MS

(cr) + 1.5 Bromine (g) = (cr) + 6 (g) + (g)

By formula: C₇H₃MnO₆ (cr) + 1.5Br₂ (g) = Br₂Mn (cr) + 6CO (g) + CH₃Br (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-161. ± 5.	kJ/mol	HAL-HFC	Connor, Zafarani-Moattar, et al., 1982	MS

+ 0.5 = + 0.5 Bromine

By formula: C₇H₇Br + 0.5H₂ = C₇H₈ + 0.5Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-4. ± 2.	kJ/mol	Chyd	Ashcroft, Carson, et al., 1963	liquid phase; ALS

C₁₀H₂₂Mg (cr) + (g) + Bromine (l) = 2 (l) + Br₂Mg (cr)

By formula: C₁₀H₂₂Mg (cr) + H₂ (g) + Br₂ (l) = 2C₅H₁₂ (l) + Br₂Mg (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-669.6 ± 6.6	kJ/mol	RSC	Akkerman, Schat, et al., 1983	MS

+ Bromine =

By formula: C₂F₄ + Br₂ = C₂Br₂F₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-161.0	kJ/mol	Cm	Lacher, Casali, et al., 1956	gas phase; Heat of bromination; ALS

2 + = + 2 Bromine

By formula: 2C₆H₅Br + Br₂Hg = C₁₂H₁₀Hg + 2Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	328.6 ± 3.3	kJ/mol	Cm	Chernick, Skinner, et al., 1956	liquid phase; ALS

(cr) + 2 Bromine (g) = 2 (cr) + 10 (g)

By formula: C₁₀Mn₂O₁₀ (cr) + 2Br₂ (g) = 2Br₂Mn (cr) + 10CO (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-263.6 ± 8.2	kJ/mol	HAL-HFC	Connor, Zafarani-Moattar, et al., 1982	MS

+ 2 = 2 + Bromine

By formula: H₂ + 2CH₃Br = 2CH₄ + Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-28. ± 3.	kJ/mol	Chyd	Adams, Carson, et al., 1966	liquid phase; ALS

+ Bromine =

By formula: C₄H₈ + Br₂ = C₄H₈Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-126.3 ± 0.84	kJ/mol	Cm	Conn, Kistiakowsky, et al., 1938	gas phase; At 355 °K; ALS

+ Bromine =

By formula: C₅H₁₀ + Br₂ = C₅H₁₀Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-127.2 ± 0.84	kJ/mol	Cm	Conn, Kistiakowsky, et al., 1938	gas phase; At 355 °K; ALS

+ Bromine = + Bromine

By formula: C₅H₆O₄ + Br₂ = C₅H₆O₄ + Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-5.1 ± 0.7	kJ/mol	Eqk	Jwo, Huang, et al., 1987	solid phase; HPLC; ALS

Bromine + =

By formula: Br₂ + C₂ClF₃ = C₂Br₂ClF₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-132.3	kJ/mol	Cm	Lacher, Casali, et al., 1956	gas phase; Heat of bromination; ALS

Br₃^- + Bromine = (Br₃^- • Bromine )

By formula: Br₃^- + Br₂ = (Br₃^- • Br₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	38. ± 7.1	kJ/mol	CIDT	Nizzi, Pommerening, et al., 1998	gas phase; B

(cr) + 0.5 Bromine (g) = (cr) + 5 (g)

By formula: C₅BrMnO₅ (cr) + 0.5Br₂ (g) = Br₂Mn (cr) + 5CO (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.9 ± 1.8	kJ/mol	HAL-HFC	Connor, Zafarani-Moattar, et al., 1982	MS

+ 2 = 2 + Bromine

By formula: H₂ + 2C₂H₅Br = 2C₂H₆ + Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	23. ± 13.	kJ/mol	Chyd	Ashcroft, Carson, et al., 1965	liquid phase; ALS

+ Bromine = +

By formula: CHCl₃ + Br₂ = HBr + CBrCl₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-5.9 ± 0.4	kJ/mol	Eqk	Mendenhall, Golden, et al., 1973	gas phase; ALS

+ Bromine = +

By formula: CH₂F₂ + Br₂ = HBr + CHBrF₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-39.9 ± 0.3	kJ/mol	Eqk	Okafo and Whittle, 1974	gas phase; ALS

+ Bromine = +

By formula: CCl₄ + Br₂ = BrCl + CBrCl₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	37. ± 1.	kJ/mol	Eqk	Mendenhall, Golden, et al., 1973	gas phase; ALS

+ Bromine = +

By formula: CHF₃ + Br₂ = HBr + CBrF₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-14.	kJ/mol	Eqk	Corbett, Tarr, et al., 1963	gas phase; At 298 K; ALS

+ Bromine = +

By formula: CHBr₃ + Br₂ = HBr + CBr₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-7. ± 3.	kJ/mol	Eqk	King, Golden, et al., 1971, 2	gas phase; ALS

+ = + Bromine

By formula: HBr + CBrF₃ = CHF₃ + Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	19.2 ± 1.0	kJ/mol	Eqk	Coomber and Whittle, 1967	gas phase; ALS

+ Bromine = +

By formula: CH₄ + Br₂ = HBr + CH₃Br

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-26.4 ± 0.7	kJ/mol	Eqk	Ferguson, Okafo, et al., 1973	gas phase; ALS

= + Bromine

By formula: C₄H₈Br₂ = C₄H₈ + Br₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	139.7 ± 0.46	kJ/mol	Cm	Sunner and Wulff, 1974	liquid phase; ALS

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, Constants of diatomic molecules, References, Notes

Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to Br₂⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	10.517 ± 0.003	eV	N/A	N/A	L

Electron affinity determinations

EA (eV)	Method	Reference	Comment
2.42002	ECD	Ayala, Wentworth, et al., 1981	Vertical Detachment Energy: 1.60 eV; B
2.60 ± 0.20	NBIE	Dispert and Lacmann, 1977	B
2.62 ± 0.20	Endo	Hughes, Lifschitz, et al., 1973	B
2.55 ± 0.10	NBIE	Baeda, 1972	B
2.51 ± 0.10	Endo	Chupka, Berkowitz, et al., 1971	B
2.87 ± 0.14	EIAE	DeCorpo and Franklin, 1971	From CBr₄; B
1.470 ± 0.050	NBIE	Hubers, Kleyn, et al., 1976	Stated electron affinity is the Vertical Detachment Energy; B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
10.518 ± 0.003	TE	Yencha, Hopkirk, et al., 1995	LL
10.516 ± 0.005	TE	Ruscic and Berkowitz, 1994	LL
10.51 ± 0.02	PI	Monks, Stief, et al., 1994	LL
10.5 ± 0.3	EI	Lau and Hildenbrand, 1987	LBLHLM
10.515 ± 0.005	PE	Van Lonkhuyzen and De Lange, 1984	LBLHLM
10.55	PE	Kimura, Katsumata, et al., 1981	LLK
10.52	EVAL	Huber and Herzberg, 1979	LLK
10.8 ± 0.2	EI	Kaposi, Popovic, et al., 1977	LLK
10.51 ± 0.01	PE	Potts and Price, 1971	LLK
10.7 ± 0.1	EI	DeCorpo and Franklin, 1971	LLK
10.51	PE	Cornford, Frost, et al., 1971	LLK
10.52 ± 0.01	PI	Dibeler, Walker, et al., 1970	RDSH
10.56 ± 0.01	S	Venkateswarlu, 1968	RDSH
10.51	PE	Dyke, Josland, et al., 1984	Vertical value; LBLHLM
10.57	PE	Utsunomiya, Kobayashi, et al., 1976	Vertical value; LLK
10.92	PE	Utsunomiya, Kobayashi, et al., 1976	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
Br⁺	10.48 ± 0.02	Br^-	PI	Morrison, Hurzeler, et al., 1960	RDSH
Br⁺	10.38 ± 0.05	Br^-	EI	Frost and McDowell, 1960	RDSH
Br⁺	10.31	Br^-	PI	Watanabe, 1957	RDSH

Anion protonation reactions

+ =

By formula: Br^- + H⁺ = HBr

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1353.69 ± 0.21	kJ/mol	D-EA	Blondel, Cacciani, et al., 1989	gas phase; reported: 27129.170±0.015 cm-1; B
Δ_rH°	1353. ± 8.8	kJ/mol	G+TS	Taft and Bordwell, 1988	gas phase; B
Δ_rH°	1341.4	kJ/mol	N/A	Check, Faust, et al., 2001	gas phase; F-; ; ΔS(acid)=19.2; ΔS(EA)=6.4; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1331.8 ± 0.63	kJ/mol	H-TS	Blondel, Cacciani, et al., 1989	gas phase; reported: 27129.170±0.015 cm-1; B
Δ_rG°	1331. ± 8.4	kJ/mol	IMRE	Taft and Bordwell, 1988	gas phase; B
Δ_rG°	1319.6	kJ/mol	N/A	Check, Faust, et al., 2001	gas phase; F-; ; ΔS(acid)=19.2; ΔS(EA)=6.4; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, References, Notes

Data compiled by: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

+ Bromine = ( • Bromine )

By formula: Br^- + Br₂ = (Br^- • Br₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	127. ± 7.1	kJ/mol	CIDT	Nizzi, Pommerening, et al., 1998	gas phase
Δ_rH°	141.0	kJ/mol	N/A	Check, Faust, et al., 2001	gas phase; Fe-; ; ΔS(EA)=5.8
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	94.14	kJ/mol	N/A	Check, Faust, et al., 2001	gas phase; Fe-; ; ΔS(EA)=5.8

Br₃^- + Bromine = (Br₃^- • Bromine )

By formula: Br₃^- + Br₂ = (Br₃^- • Br₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	38. ± 7.1	kJ/mol	CIDT	Nizzi, Pommerening, et al., 1998	gas phase

Constants of diatomic molecules

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, References, Notes

Data compiled by: Klaus P. Huber and Gerhard H. Herzberg

Data collected through September, 1976

Symbols used in the table of constants
Symbol	Meaning
State	electronic state and / or symmetry symbol
T_e	minimum electronic energy (cm^-1)
ω_e	vibrational constant – first term (cm^-1)
ω_ex_e	vibrational constant – second term (cm^-1)
ω_ey_e	vibrational constant – third term (cm^-1)
B_e	rotational constant in equilibrium position (cm^-1)
α_e	rotational constant – first term (cm^-1)
γ_e	rotation-vibration interaction constant (cm^-1)
D_e	centrifugal distortion constant (cm^-1)
β_e	rotational constant – first term, centrifugal force (cm^-1)
r_e	internuclear distance (Å)
Trans.	observed transition(s) corresponding to electronic state
ν₀₀	position of 0-0 band (units noted in table)

Diatomic constants for ⁷⁹Br₂
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
Rydberg	Fragments of additional Rydberg series converging to A ²Π_u of Br₂⁺.
	↳missing citation
	Rydberg series converging to X₂ ²Π_g,3/2 of Br₂⁺ : ν = 88306 1 - R/(n-δ)² , δ = 2.416, 2.446, 2.591, 2.629, n = 5,6,7.
	↳missing citation
	Rydberg series converging to X₁ ²Π_g,3/2 of Br₂⁺ : ν = 85165 2 - R/(n-1.843)² ,n=5,...,12.
	↳missing citation
	Rydberg series converging to X₁ ²Π_g,3/2 of Br₂⁺ : ν = 85165 2 - R/(n-1.938)² ,n=5,...,18.
	↳missing citation
	Rydberg series converging to X₁ ²Π_g,3/2 of Br₂⁺ : ν = 85165 2 - R/(n-δ)² , δ = 2.225, 2.422, 2.593, n = 5,...,20.
	↳missing citation
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
N	76537	230 3									N ← X R	76491 H
N	↳missing citation
M	74060	241 3 H	(0.3)								M ← X R	74019 H
M	↳missing citation
L	72727	218 3 H	3								L ← X R	72674 H
L	↳missing citation
Several groups of diffuse emission bands in the region 23600 - 50000 cm^-1 have been assigned Venkateswarlu, 1947 to transitions from four states at 47000, 55534, 61444, 66500 cm^-1 to various repulsive states arising from Br(²P_3/2,1/2) + Br(²P_3/2,1/2) .
↳Venkateswarlu, 1947
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
(K ) 4											(K) ← X
(K ) 4	↳Venkateswarlu, 1969
(K)		293 3 5									l → X R	62266 H
(K)	↳Haranath and Rao, 1958
(K )		426 3 5									M → X V	60879 H
(K )	↳Haranath and Rao, 1958
(K)		281 3 5									L → X R	59855 H
	↳Haranath and Rao, 1958
		6
	↳Rao and Venkateswarlu, 1964
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
H	(56820)	108 3 7	1.5								H → B	(40890) 7
H	↳Verma, 1958
G	56337	(255) $eH									G → X $gR	56303 H
G	↳Haranath and Rao, 1958
F	52191	(120) 3 H									F → X 8 R	52090 H
F	↳Haranath and Rao, 1958
E	51634.0	150.9 3	0.495 9								E ↔ B 10	35724 3
E	↳Venkateswarlu and Verma, 1958; missing citation; Wieland, Tellinghuisen, et al., 1972
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
D	48499	162 3	0.29								D → B	32595
D	↳Venkateswarlu and Verma, 1958, 2
C ¹Π_u 1_u	(24000) 11										C 12 ← X	(24000)
C ¹Π_u 1_u	↳Cordes and Sponer, 1930; Aickin and Bayliss, 1938; Mulliken, 1940; Rees, 1947; Bayliss and Sullivan, 1954; Coxon, 1973
B ³Π_u 0_u⁺	15902.47	167.607 Z	1.6361 13	-0.009369	0.059589 14 15 16	0.0004891		3.013E-08 17		2.67757	B ↔ X 12 18 16 R	15823.47 Z
B ³Π_u 0_u⁺	↳missing citation; missing citation; Holzer, Murphy, et al., 1970; Barrow, Clark, et al., 1974; Ault, Howard, et al., 1975
A ³Π_u1_u	13905	153 3 H	2.7 19		0.0588 20 21	(0.0008)				2.695	A ↔ X 12 18 21 R	13818 22
A ³Π_u1_u	↳Horsley, 1967; missing citation; Coxon, 1972
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
X ¹Σ_g⁺	0	325.321 Z	1.0774	-0.002298	0.082107 23	0.0003187	-0.000001045	2.092E-08 17		2.28105 24

Notes

The interval of 3141 cm^-1 between X₁ ²Π_3/2 and X₂ ²Π_1/2 of Br₂⁺ derived from the Rydberg series does not agree with the value 2820 cm^-1 from the photoelectron spectrum Cornford, Frost, et al., 1971. The discrepancy may be accounted for by assuming that instead of v'=0 as suggested in Venkateswarlu, 1969 the ²Π_1/2 series listed here have v'=2 while the ²Π_3/2 series have v'=1 (see 2).

According to the photoionization and photoelectron value of the ionization potential (see 26) the five ²Π_3/2 Rydberg series in the table refer to v'=l. Vibrational structure; see Venkateswarlu, 1969.

Normal isotopic mixture.

Extensive system of absorption bands in the region 59000 - 67000 cm^-1; no analysis. This system may include transitions to the upper states of:

a) emission systems of Haranath and Rao, 1958

b) a long resonance series (63817 - 53779 cm^-1).

The vibrational analysis is doubtful since only v"=21-32 were observed. v₀₀ (extrapolated) and T_e are different from Verma, 1958 to allow for the new data on the B state Barrow, Clark, et al., 1974.

System H-X of Haranath and Rao, 1958, not observed in absorption.

ω_ez_e= +0.00006₅; vibrational constants from the reanalysis Wieland, Tellinghuisen, et al., 1972 of the emission data of Venkateswarlu and Verma, 1958 and the absorption data of Briggs and Norrish, 1963. See 10 .

It is not entirely certain that the lower state is B ³Π_u,0+ and not A ³Π_u,1.

Several absorption continua beyond 19580 cm^-1 corresponding to a number of electronic transitions including that to C ¹Π_u with maximum at 24000 cm^-1.

Also observed in magnetic circular dichroism Brith, Rowe, et al., 1975 and photofragment Oldman, Sander, et al., 1975 spectra. The latter authors confirm Mulliken's Mulliken, 1940 prediction that C ¹Π_u dissociates into ²Π_3/2 + ²Π_3/2 and observe evidence for several excited g states by two-photon photofragment studies near 28000 and 38000 cm^-1.

(for v≤8). Vibrational levels observed to v=55, dissociation limit (²P_3/2+²P_1/2) at 19579.76 cm^-1 above X ¹Σ_g⁺(v=0,J=0). See 16. Absorption in the B 0_u⁺ continuum Bondybey, Bearder, et al., 1976.

Hfs observed in v=12 (⁸¹Br₂) and v=17(⁷⁹Br₂); see Eng and LaTourrette, 1974.

Predissociation was observed Lum and McAfee, 1975, Lum and Hozack, 1975 for v=42, J=33 by the laser-molecular beam technique. B → X emitted in the recombination of Br(²P_3/2) atoms shows strong enhancement of bands with 5<v'< 10 presumably on account of inverse predissociation Clyne, Coxon, et al., 1971. See also 18.

RKR potential function and Franck-Condon factors Coxon, 1971, Barrow, Clark, et al., 1974. For the behavior of the potential function near the dissociation limit 13 see Goscinski, 1972, Yee and Stone, 1973, LeRoy, 1974.

D_v and higher order constants in Barrow, Clark, et al., 1974.

Estimated radiative lifetimes for A and B range from 1000 to 2000 and 12 to 70 μs, respectively Coxon, 1972, Coxon, 1973, Bondybey, Bearder, et al., 1976. For the B state Capelle, Sakurai, et al., 1971 find total lifetimes of the order of 1 μs; minima (~0.2 μs) occur for v=1 and 14 probably on account of predissociation. For lifetimes near the dissociation limit 13 of B see McAfee and Hozack, 1976.

Convergence limit for ⁷⁹Br₂ at 15894.6 cm^-1 above X ¹Σ_g⁺ (v=0,J=0), corresponding to ²P_3/2 + ²P_3/2. A weak continuous spectrum joins onto the limit and overlaps the main absorption system B ← X; see Sulzmann, Bien, et al., 1967.

Extrapolated from v=7; constants for v=0.. .6 have not been determined. B_v, D_v, H_v, and Λ-type doubling constants for v=7...24 in Coxon, 1972.

RKR potential function and Franck-Condon factors Coxon, 1972.

Based on ΔG'(v=0-7) from low-resolution emission spectra Clyne and Coxon, 1967 of normal Br₂ and the origin of the 7-0 ⁷⁹Br₂ band at 14739.14 cm^-1 derived from Coxon, 1972 and Barrow, Clark, et al., 1974.

RKR potential curve Coxon, 1971, Barrow, Clark, et al., 1974. Hfs observed Eng and LaTourrette, 1974 in v=4 (⁸¹Br₂) and v=7 (⁷⁹Br₂).

Raman sp. 29

From Barrow, Clark, et al., 1974; corresponding values for ⁷⁹,⁸¹Br₂ and ⁸¹Br₂ are 1.9708₂ and 1.9709₅ eV (short extrapolation of B 0_u⁺)

From photoionization Dibeler, Walker, et al., 1970; supported by measurements at different temperatures. In good agreement with 10.51 eV obtained by photoelectron spectroscopy Frost, McDowell, et al., 1967, Cornford, Frost, et al., 1971, Potts and Price, 1971. A slightly higher value, 10.56 eV, was derived Venkateswarlu, 1969 from the Rydberg series in the VUV. It is probable that this value refers to v'=1.

System J-X of Haranath and Rao, 1958, not observed in absorption.

(valid for v≤8).

Resonance Raman spectra in the gas Holzer, Murphy, et al., 1970, 2, Baierl and Kiefer, 1975, in solid argon Ault, Howard, et al., 1975; pure rotational Raman spectrum Baierl, Hochenbleicher, et al., 1975.

References

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Cox, J.D.; Wagman, D.D.; Medvedev, V.A., CODATA Key Values for Thermodynamics, Hemisphere Publishing Corp., New York, 1984, 1. [all data]

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

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Weber, H.C.P., J. Am. Chem. Soc., 1912, 34, 1294. [all data]

Serullas, 1827
Serullas, New Compounds of Bromine. Ethyl Bromide ("Ether Hydro-Bromique"), and Cyanogen Bromide ("Cyanure de Brome"). Solidification of Bromine and of Bromform ("Hydro-carbure de Brome"), Ann. Chim. Phys., 1827, 34, 95. [all data]

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Blair, A.; Ihle, H., The thermal decomposition and thermodynamic properties of uranium pentabromide, Journal of Inorganic and Nuclear Chemistry, 1973, 35, 11, 3795-3803, https://doi.org/10.1016/0022-1902(73)80071-5 . [all data]

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Fischer, Jack; Bingle, James, The Vapor Pressure of Bromine from 24 to 116° ¹, J. Am. Chem. Soc., 1955, 77, 24, 6511-6512, https://doi.org/10.1021/ja01629a026 . [all data]

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Giauque, W.F.; Wiebe, R., THE HEAT CAPACITY OF HYDROGEN BROMIDE FROM 15°K. TO ITS BOILING POINT AND ITS HEAT OF VAPORIZATION. THE ENTROPY FROM SPECTROSCOPIC DATA, J. Am. Chem. Soc., 1928, 50, 8, 2193-2202, https://doi.org/10.1021/ja01395a018 . [all data]

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Notes

Symbols used in this document:

AE	Appearance energy
EA	Electron affinity
IE (evaluated)	Recommended ionization energy
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
S°_liquid	Entropy of liquid at standard conditions
T_fus	Fusion (melting) point
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_vapH	Enthalpy of vaporization

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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