Bromine
- Formula: Br
- Molecular weight: 79.904
- IUPAC Standard InChIKey: WKBOTKDWSSQWDR-UHFFFAOYSA-N
- CAS Registry Number: 10097-32-2
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 26.738 ± 0.029 | kcal/mol | Review | Cox, Wagman, et al., 1984 | CODATA Review value |
ΔfH°gas | 26.735 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1982 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 41.8303 ± 0.001 | cal/mol*K | Review | Cox, Wagman, et al., 1984 | CODATA Review value |
S°gas,1 bar | 41.831 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1982 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = 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
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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Temperature (K) | 298. to 900. | 900. to 6000. |
---|---|---|
A | 5.090371 | 4.985980 |
B | -0.425130 | 0.488877 |
C | 0.380806 | -0.147883 |
D | 0.069282 | 0.012119 |
E | -0.002795 | -0.228470 |
F | 25.22349 | 24.83260 |
G | 48.08370 | 47.33659 |
H | 26.73521 | 26.73521 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in June, 1982 | Data last reviewed in June, 1982 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Ion clustering data, References, Notes
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:
MS - José A. Martinho Simões
B - John E. Bartmess
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
C12H4F3IO4W (g) + (g) = C12H4BrF3O4W (g) +
(g)
By formula: C12H4F3IO4W (g) + Br (g) = C12H4BrF3O4W (g) + I (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -13. | kcal/mol | EqS | Fischer and Seitz, 1984 | The reaction enthalpy relies on a single measurement of the equilibrium constant in 1,1,2-trichloroethane (at 263 K) for the reaction W(CO)4(CC6H4CF3)(I)(solution) + Br(-)(solution) = W(CO)4(CC6H4CF3)(Br)(solution) + I(-)(solution), and on solvation and electron affinity data. It assumes that the reaction entropy is negligible Fischer and Seitz, 1984; MS |
C12H7IO4W (g) + (g) = C12H7BrO4W (g) +
(g)
By formula: C12H7IO4W (g) + Br (g) = C12H7BrO4W (g) + I (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -13. | kcal/mol | EqS | Fischer and Seitz, 1984 | The reaction enthalpy relies on a single measurement of the equilibrium constant in 1,1,2-trichloroethane (at 263 K) for the reaction W(CO)4(CC6H4Me)(I)(solution) + Br(-)(solution) = W(CO)4(CC6H4Me)(Br)(solution) + I(-)(solution), and on solvation and electron affinity data. It assumes that the reaction entropy is negligible Fischer and Seitz, 1984; MS |
C11H5IO4W (g) + (g) = C11H5BrO4W (g) +
(g)
By formula: C11H5IO4W (g) + Br (g) = C11H5BrO4W (g) + I (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -13. | kcal/mol | EqS | Fischer and Seitz, 1984 | The reaction enthalpy relies on a single measurement of the equilibrium constant in 1,1,2-trichloroethane (at 263 K) for the reaction W(CO)4(CPh)(I)(solution) + Br(-)(solution) = W(CO)4(CPh)(Br)(solution) + I(-)(solution), and on solvation and electron affinity data. It assumes that the reaction entropy is negligible Fischer and Seitz, 1984; MS |
(CAS Reg. No. 12524-61-7 • 4294967295) +
= CAS Reg. No. 12524-61-7
By formula: (CAS Reg. No. 12524-61-7 • 4294967295Br) + Br = CAS Reg. No. 12524-61-7
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.90 ± 0.15 | kcal/mol | N/A | Sheps, Miller, et al., 2009 | gas phase; Vertical Detachment Energy: 3.341 eV; B |
C4BrClO4Re + = C4Br2O4Re-
By formula: C4BrClO4Re + Br = C4Br2O4Re-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >70.60 | kcal/mol | IMRB | Jones, McDonald, et al., 1989 | gas phase; B |
C4ClO4Re + = C4BrClO4Re-
By formula: C4ClO4Re + Br = C4BrClO4Re-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >70.60 | kcal/mol | IMRB | Jones, McDonald, et al., 1989 | gas phase; B |
C4BrIMnO4 + = C4Br2MnO4-
By formula: C4BrIMnO4 + Br = C4Br2MnO4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >70.60 | kcal/mol | IMRB | Jones, McDonald, et al., 1989 | gas phase; B |
C4ClIMnO4 + = C4BrClMnO4-
By formula: C4ClIMnO4 + Br = C4BrClMnO4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >70.60 | kcal/mol | IMRB | Jones, McDonald, et al., 1989 | gas phase; B |
C6H5O3Re + = C6H5BrO3Re-
By formula: C6H5O3Re + Br = C6H5BrO3Re-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >70.60 | kcal/mol | IMRB | Jones, McDonald, et al., 1989 | gas phase; B |
By formula: C5CrO5- + Br = C5BrCrO5-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >70.60 | kcal/mol | IMRB | Jones, McDonald, et al., 1989 | gas phase; B |
By formula: C3NiO3- + Br = C3BrNiO3-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >70.90 | kcal/mol | IMRB | Jones, McDonald, et al., 1989 | gas phase; B |
By formula: C4FeO4- + Br = C4BrFeO4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >70.60 | kcal/mol | IMRB | Jones, McDonald, et al., 1989 | gas phase; B |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Ion clustering data, 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
L - Sharon G. Lias
Data compiled as indicated in comments:
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
B - John E. Bartmess
View reactions leading to Br+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 11.81381 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 132.5 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 127.0 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
3.363583 ± 0.000044 | LPD | Blondel, Cacciani, et al., 1989 | reported: 27129.170±0.015 cm-1; B |
3.3630 ± 0.0030 | N/A | Berry and Reimann, 1963 | B |
3.4912 | N/A | Check, Faust, et al., 2001 | F-; ; ΔS(acid)=19.2; ΔS(EA)=6.4; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
11.81381 | EVAL | Lide, 1992 | LL |
11.9 ± 0.3 | EI | Lau and Hildenbrand, 1987 | LBLHLM |
11.814 | S | Kelly, 1987 | LBLHLM |
11.81 | PE | Kimura, Yamazaki, et al., 1978 | LLK |
11.81 ± 0.02 | PE | De Leeuw, Mooyman, et al., 1978 | LLK |
11.814 | S | Cermak, 1975 | LLK |
11.81381 | S | Moore, 1970 | RDSH |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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: 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
By formula: C3NiO3- + Br = C3BrNiO3-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >70.90 | kcal/mol | IMRB | Jones, McDonald, et al., 1989 | gas phase |
By formula: C4FeO4- + Br = C4BrFeO4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >70.60 | kcal/mol | IMRB | Jones, McDonald, et al., 1989 | gas phase |
By formula: C5CrO5- + Br = C5BrCrO5-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >70.60 | kcal/mol | IMRB | Jones, McDonald, et al., 1989 | gas phase |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Cox, Wagman, et al., 1984
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]
Fischer and Seitz, 1984
Fischer, H.; Seitz, F.,
J. Organometal. Chem., 1984, 268, 247. [all data]
Sheps, Miller, et al., 2009
Sheps, L.; Miller, E.M.; Lineberger, W.C.,
Photoelectron spectroscopy of small IBr-(CO2)(n), (n=0-3) cluster anions,
J. Chem. Phys., 2009, 131, 6, 064304, https://doi.org/10.1063/1.3200941
. [all data]
Jones, McDonald, et al., 1989
Jones, M.T.; McDonald, R.N.; Schell, P.L.; Ali, M.H.,
Kinetics and Mechanism of Halogen Atom Transfer Reactions between Haloalkanes and Several 17-Electron Transition Metal Complex Negative Ions in the Gas Phase,
J. Am. Chem. Soc., 1989, 111, 16, 5983, https://doi.org/10.1021/ja00198a001
. [all data]
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]
Blondel, Cacciani, et al., 1989
Blondel, C.; Cacciani, P.; Delsart, C.; Trainham, R.,
High Resolution Determination of the Electron Affinity of Fluorine and Bromine using Crossed Ion and Laser Beams,
Phys. Rev. A, 1989, 40, 7, 3698, https://doi.org/10.1103/PhysRevA.40.3698
. [all data]
Berry and Reimann, 1963
Berry, R.S.; Reimann, C.W.,
Absorption Spectrum of Gaseous Fluoride and the Electron Affinities of the Halogen Atoms,
J. Chem. Phys., 1963, 38, 7, 1540, https://doi.org/10.1063/1.1776916
. [all data]
Check, Faust, et al., 2001
Check, C.E.; Faust, T.O.; Bailey, J.M.; Wright, B.J.; Gilbert, T.M.; Sunderlin, L.S.,
Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements,
J. Phys. Chem. A,, 2001, 105, 34, 8111, https://doi.org/10.1021/jp011945l
. [all data]
Lide, 1992
Lide, D.R. (Editor),
Ionization potentials of atoms and atomic ions
in Handbook of Chem. and Phys., 1992, 10-211. [all data]
Lau and Hildenbrand, 1987
Lau, K.H.; Hildenbrand, D.L.,
Thermochemistry of the gaseous uranium bromides UBr through UBr5(a),
J. Chem. Phys., 1987, 86, 2949. [all data]
Kelly, 1987
Kelly, R.L.,
Atomic and ionic spectrum lines of hydrogen through kryton,
J. Phys. Chem. Ref. Data, 1987, 16. [all data]
Kimura, Yamazaki, et al., 1978
Kimura, K.; Yamazaki, T.; Achiba, Y.,
He I (584 A) photoelectron spectra and photoionization cross sections of atomic chlorine and bromine,
Chem. Phys. Lett., 1978, 58, 104. [all data]
De Leeuw, Mooyman, et al., 1978
De Leeuw, D.M.; Mooyman, R.; De Lange, C.A.,
He(I) photoelectron spectroscopy of halogen atoms,
Chem. Phys. Lett., 1978, 54, 231. [all data]
Cermak, 1975
Cermak, V.,
Electron spectroscopy of autoionizing states of oxygen, chlorine and bromine atoms,
J. Electron Spectrosc. Relat. Phenom., 1975, 6, 135. [all data]
Moore, 1970
Moore, C.E.,
Ionization potentials and ionization limits derived from the analyses of optical spectra,
Natl. Stand. Ref. Data Ser., (U.S. Natl. Bur. Stand.), 1970, 34, 1. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, References
- Symbols used in this document:
EA Electron affinity IE (evaluated) Recommended ionization energy S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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