bromine chloride
- Formula: BrCl
- Molecular weight: 115.357
- IUPAC Standard InChI: InChI=1S/BrCl/c1-2
- IUPAC Standard InChIKey: CODNYICXDISAEA-UHFFFAOYSA-N
- CAS Registry Number: 13863-41-7
- 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: Bromine monochloride
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Constants of diatomic molecules, 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 | 14.64 | kJ/mol | Review | Chase, 1998 | Data last reviewed in September, 1965 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 239.99 | J/mol*K | Review | Chase, 1998 | Data last reviewed in September, 1965 |
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 (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. to 6000. |
|---|---|
| A | 37.17794 |
| B | 0.620140 |
| C | -0.054869 |
| D | 0.004685 |
| E | -0.214127 |
| F | 2.814196 |
| G | 283.5965 |
| H | 14.64400 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in September, 1965 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, 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:
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.
Individual Reactions
By formula: BrCl2- + BrCl = (BrCl2- • BrCl)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | <464.42 | kJ/mol | PDis | Lee, Smith, et al., 1979 | gas phase; Computations put dHaff ca. 32 kcal/mol; B |
| ΔrH° | 159.4 | kJ/mol | N/A | Check, Faust, et al., 2001 | gas phase; FeBO2-(s); ; ΔS(EA)=-9.1; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 111.3 | kJ/mol | N/A | Check, Faust, et al., 2001 | gas phase; FeBO2-(s); ; ΔS(EA)=-9.1; B |
+
=
+
By formula: BrCl + CClF3 = CBrF3 + Cl2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 44.73 ± 0.63 | kJ/mol | Eqk | Coomber and Whittle, 1967 | gas phase; ALS |
+
= C2BrF5 +
By formula: BrCl + C2ClF5 = C2BrF5 + Cl2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 43. ± 3. | kJ/mol | Eqk | Coomber and Whittle, 1967 | gas phase; ALS |
+
=
+
By formula: CCl4 + Br2 = BrCl + CBrCl3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 37. ± 1. | kJ/mol | Eqk | Mendenhall, Golden, et al., 1973 | gas phase; ALS |
Constants of diatomic molecules
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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: Klaus P. Huber and Gerhard H. Herzberg
Data collected through June, 1976
| Symbol | Meaning |
|---|---|
| State | electronic state and / or symmetry symbol |
| Te | minimum electronic energy (cm-1) |
| ωe | vibrational constant – first term (cm-1) |
| ωexe | vibrational constant – second term (cm-1) |
| ωeye | vibrational constant – third term (cm-1) |
| Be | rotational constant in equilibrium position (cm-1) |
| αe | rotational constant – first term (cm-1) |
| γe | rotation-vibration interaction constant (cm-1) |
| De | centrifugal distortion constant (cm-1) |
| βe | rotational constant – first term, centrifugal force (cm-1) |
| re | internuclear distance (Å) |
| Trans. | observed transition(s) corresponding to electronic state |
| ν00 | position of 0-0 band (units noted in table) |
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Additional absorption bands above 65000 cm-1; no analysis. | ||||||||||||
| ↳missing citation; missing citation | ||||||||||||
| Six continuous emission bands between 27800 and 39200 cm-1. | ||||||||||||
| ↳Haranath and Rao, 1957 | ||||||||||||
| D | 61570 | [504] 1 H | D ↔ X V | 61600 H | ||||||||
| ↳missing citation; Haranath and Rao, 1957 | ||||||||||||
| C | 59325 | 519 1 H | 2.9 | C ↔ X V | 59362 H | |||||||
| ↳missing citation; Haranath and Rao, 1957 | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| B 3Π0+ | 16879.91 2 | 222.68 2 | 2.884 2 | 0.107704 3 4 | (1.01E-7) | 2.5415 | B ↔ X R | 16735.9 5 | ||||
| ↳missing citation; Coxon, 1974; Hadley, Bina, et al., 1974; Wight, Ault, et al., 1975 | ||||||||||||
| A 3Π1 6 | A ← X R | |||||||||||
| ↳Coxon, 1974 | ||||||||||||
| X 1Σ+ | 0 | 444.276 Z | 1.843 7 | -0.004 | 0.1524695 4 | 7.697E-4 7 | -2.6E-6 | 7.183E-8 8 | 3.5E-10 | 2.136065 9 | ||
| ↳Mattraw, Pachucki, et al., 1954; Brooks and Crawford, 1955; Clyne and Coxon, 1967 | ||||||||||||
| Raman sp. 10 | ||||||||||||
| ↳Holzer, Murphy, et al., 1970 | ||||||||||||
| Microwave sp. 11 | ||||||||||||
| ↳Smith, Tidwell, et al., 1950 | ||||||||||||
Notes
| 1 | Normal isotopic mixture. |
| 2 | Deperturbed constants Coxon, 1974 allowing for the perturbation by the intersecting 0+ state arising from normal atoms (interaction matrix element ~ 360 cm-1), ωeye = -0.0673. The observed vibrational levels Coxon, 1974 are pushed down from their calculated positions by shifts ranging from 42 (for v=2) to 135 (for v=8) cm-1. |
| 3 | Deperturbed value Coxon, 1974; αe not given. Experimental Bv, Dv, Hv values for 2≤v≤8 in Coxon, 1974. |
| 4 | RKR potential curve Coxon, 1974. |
| 5 | Extrapolated from the lowest observed level (v'=2); see Coxon, 1974. Clyne and Coxon, 1967 give 16695 cm-1 based on low-dispersion spectra. |
| 6 | Several bands of this system observed but not analysed. |
| 7 | missing note |
| 8 | He= -1.53E-14. |
| 9 | Infrared sp. 15 |
| 10 | See also Wallart, 1972 [liquid BrCl] and Wight, Ault, et al., 1975 [BrCl in rare gas matrices]. |
| 11 | μel ~0.57 D and values of eqQ(35,37Cl, 79,81Br). |
| 12 | From the heats of formation of BrCl and Br2 Stull and Prophet, 1971 and the dissociation energies of Br2 and Cl2. |
| 13 | Electron impact appearance potential Irsa and Friedman, 1958. |
| 14 | Franck-Condon factors Coxon, 1974. |
| 15 | Integrated absorption coefficients, dipole moment derivative Brooks and Crawford, 1955. |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Constants of diatomic molecules, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Lee, Smith, et al., 1979
Lee, L.C.; Smith, G.P.; Moseley, J.T.; Cosby, P.C.; Guest, J.A.,
Photodissociation and photodetachment of Cl2-, ClO-, Cl3-, and BrCl2-,
J. Chem. Phys., 1979, 70, 3237. [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]
Coomber and Whittle, 1967
Coomber, J.W.; Whittle, E.,
Bond dissociation energies from equilibrium studies. Part 3.-D(CF3-Cl), D(C2F5-Cl) and the enthalpy of formation of CF3Cl,
Trans. Faraday Soc., 1967, 63, 2656-2667. [all data]
Mendenhall, Golden, et al., 1973
Mendenhall, G.D.; Golden, D.M.; Benson, S.W.,
Thermochemistry of the bromination of carbon tetrachloride and the heat of formation of carbon tetrachloride,
J. Phys. Chem., 1973, 77, 2707-2709. [all data]
Haranath and Rao, 1957
Haranath, P.B.V.; Rao, P.T.,
Emission spectra of mixed halogens. Part II: IBr and BrCl,
Indian J. Phys., 1957, 31, 368. [all data]
Coxon, 1974
Coxon, J.A.,
Rotational vibrational analysis of the B3Π(O+)-X1Σ+ band system of 79Br35Cl and 81Br35Cl,
J. Mol. Spectrosc., 1974, 50, 142. [all data]
Hadley, Bina, et al., 1974
Hadley, S.G.; Bina, M.J.; Brabson, G.D.,
The a3ΠO+ → X1Σ+ system of bromine chloride,
J. Phys. Chem., 1974, 78, 1833. [all data]
Wight, Ault, et al., 1975
Wight, C.A.; Ault, B.S.; Andrews, L.,
Laser-induced fluorescence and resonance Raman spectra of interhalogen diatomics isolated in inert matrices at 12 K,
J. Mol. Spectrosc., 1975, 56, 239. [all data]
Mattraw, Pachucki, et al., 1954
Mattraw, H.C.; Pachucki, C.F.; Hawkins, N.J.,
Equilibrium constant, infrared spectrum, and thermodynamic properties of bromine chloride,
J. Chem. Phys., 1954, 22, 1117. [all data]
Brooks and Crawford, 1955
Brooks, W.V.F.; Crawford, B., Jr.,
Vibrational intensities. V. BrCl and ICl,
J. Chem. Phys., 1955, 23, 363. [all data]
Clyne and Coxon, 1967
Clyne, M.A.A.; Coxon, J.A.,
The formation and detection of some low-lying excited electronic states of BrCl and other halogens,
Proc. R. Soc. London A, 1967, 298, 424. [all data]
Holzer, Murphy, et al., 1970
Holzer, W.; Murphy, W.F.; Bernstein, H.J.,
Resonance Raman effect and resonance fluoroscence in halogen gases,
J. Chem. Phys., 1970, 52, 399. [all data]
Smith, Tidwell, et al., 1950
Smith, D.F.; Tidwell, M.; Williams, D.V.P.,
The microwave spectrum of BrCl,
Phys. Rev., 1950, 79, 1007. [all data]
Wallart, 1972
Wallart, F.,
Study of vibrational hot bands by Raman spectroscopy - application to chlorine and bromine chloride,
Can. J. Spectrosc., 1972, 17, 128. [all data]
Stull and Prophet, 1971
Stull, D.R.; Prophet, H.,
JANAF Thermochemical Tables. Second Edition, Office of SRD (NSRDS-NBS 37), Washington, D.C., 1971, 0. [all data]
Irsa and Friedman, 1958
Irsa, A.P.; Friedman, L.,
Mass spectra of halogen fluorides,
J. Inorg. Nucl. Chem., 1958, 6, 77. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Constants of diatomic molecules, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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