Carbon tetrabromide
- Formula: CBr4
- Molecular weight: 331.627
- IUPAC Standard InChIKey: HJUGFYREWKUQJT-UHFFFAOYSA-N
- CAS Registry Number: 558-13-4
- 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: Methane, tetrabromo-; Carbon bromide (CBr4); Methane tetrabromide; Tetrabromomethane; CBr4; Carbon bromide; Bromid uhlicity; UN 2516; NSC 6179
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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, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 50.21 | kJ/mol | Review | Chase, 1998 | Data last reviewed in December, 1963 |
ΔfH°gas | 83.9 ± 3.4 | kJ/mol | Ccb | Bickerton, Minas Da Piedade, et al., 1984 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 358.00 | J/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1963 |
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 | 105.1468 |
B | 2.487623 |
C | -0.670708 |
D | 0.057056 |
E | -1.342609 |
F | 14.25271 |
G | 476.9760 |
H | 50.20800 |
Reference | Chase, 1998 |
Comment | Data last reviewed in December, 1963 |
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:
DH - Eugene S. Domalski and Elizabeth D. Hearing
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | 29.4 ± 3.4 | kJ/mol | Ccb | Bickerton, Minas Da Piedade, et al., 1984 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -422.9 ± 3.3 | kJ/mol | Ccb | Bickerton, Minas Da Piedade, et al., 1984 | ALS |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
162.3 | 373. | Kurbatov, 1948 | T = 96 to 182°C. Mean Cp, three temperatures.; DH |
Constant pressure heat capacity of solid
Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
145.9 | 298.15 | Bickerton, Minas Da Piedade, et al., 1984 | Cp given as 0.44 J/g*K.; DH |
128.66 | 300.6 | Marshall, Staveley, et al., 1956 | T = 22 to 84°C.; DH |
148.4 | 298. | Frederick and Hildebrand, 1939 | T = 298 to 423 K.; DH |
Phase change 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 367.6 | K | N/A | Silver and Rudman, 1970 | Crystal phase 1 phase; Uncertainty assigned by TRC = 1. K; TRC |
Tfus | 365. | K | N/A | Sharpe and Walker, 1962 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 364.05 | K | N/A | Vanderwerf, Davidson, et al., 1948 | Uncertainty assigned by TRC = 0.4 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 54.5 ± 0.7 | kJ/mol | C | Bickerton, Minas Da Piedade, et al., 1984 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
48.2 | 384. | A | Stephenson and Malanowski, 1987 | Based on data from 369. to 463. K. See also Stull, 1947.; AC |
48.3 | 390. | N/A | Kudchadker, Kudchadker, et al., 1979 | Based on data from 375. to 463. K.; 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 |
---|---|---|---|---|---|
369.5 to 462.7 | 3.4003 | 1152.616 | -123.007 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
3.95 | 363.2 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
18.58 | 320. | Domalski and Hearing, 1996 | CAL |
10.88 | 363.2 |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
6.669 | 320.0 | crystaline, II | crystaline, I | Marshall, Staveley, et al., 1956 | DH |
5.941 | 320.0 | crystaline, II | crystaline, I | Frederick and Hildebrand, 1939 | DH |
3.954 | 363.2 | crystaline, I | liquid | Frederick and Hildebrand, 1939 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
20.84 | 320.0 | crystaline, II | crystaline, I | Marshall, Staveley, et al., 1956 | DH |
18.57 | 320.0 | crystaline, II | crystaline, I | Frederick and Hildebrand, 1939 | DH |
10.89 | 363.2 | crystaline, I | liquid | Frederick and Hildebrand, 1939 | 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:
MS - José A. Martinho Simões
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
C8H6MoO3 (solution) + (solution) =
(solution) +
(solution)
By formula: C8H6MoO3 (solution) + CBr4 (solution) = C8H5BrMoO3 (solution) + CHBr3 (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -143.9 ± 8.4 | kJ/mol | RSC | Nolan, López de la Vega, et al., 1986 | solvent: Tetrahydrofuran; The enthalpy of solution of Mo(Cp)(CO)3(H)(cr) was measured as 8.8 ± 0.4 kJ/mol Nolan, López de la Vega, et al., 1986, 2. Reaction temperature: 323 K; MS |
By formula: CHBr3 + Br2 = HBr + CBr4
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -7. ± 3. | kJ/mol | Eqk | King, Golden, et al., 1971 | gas phase; ALS |
C10H12Mo (cr) + 2 (cr) = C10H10Br2Mo (cr) + 2
(l)
By formula: C10H12Mo (cr) + 2CBr4 (cr) = C10H10Br2Mo (cr) + 2CHBr3 (l)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -296.5 ± 4.5 | kJ/mol | RSC | Calado, Dias, et al., 1980 | MS |
C10H12W (cr) + 2 (cr) = C10H10Br2W (cr) + 2
(l)
By formula: C10H12W (cr) + 2CBr4 (cr) = C10H10Br2W (cr) + 2CHBr3 (l)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -302.5 ± 2.2 | kJ/mol | RSC | Calado, Dias, et al., 1980 | MS |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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:
L - Sharon G. Lias
Data compiled as indicated in comments:
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 10.31 ± 0.02 | eV | N/A | N/A | L |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
2.0598 | SI | Page and Goode, 1969 | The Magnetron method, lacking mass analysis, is not considered reliable. G3MP2B3 calculations indicate an EA of ca. 1.4 eV.; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.3 ± 0.2 | EI | Kime, Driscoll, et al., 1987 | LBLHLM |
10.8 ± 0.3 | EI | Kaposi, Riedel, et al., 1976 | LLK |
10.31 ± 0.02 | PI | Werner, Tsai, et al., 1974 | LLK |
10.54 | PE | Dixon, Murrell, et al., 1971 | Vertical value; LLK |
10.39 | PE | Potts, Lempka, et al., 1970 | Vertical value; RDSH |
10.40 | PE | Green, Green, et al., 1970 | Vertical value; RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
Br+ | 14.5 ± 0.5 | ? | EI | Kaposi, Riedel, et al., 1976 | LLK |
Br+ | 18.1 ± 0.2 | ? | EI | Thorburn, 1965 | RDSH |
Br2+ | 17.2 ± 0.3 | ? | EI | Kaposi, Riedel, et al., 1976 | LLK |
Br2+ | 13.3 ± 0.1 | ? | EI | DeCorpo and Franklin, 1971 | LLK |
C+ | 23.0 ± 0.5 | ? | EI | Kaposi, Riedel, et al., 1976 | LLK |
C+ | 23.1 ± 0.4 | ? | EI | Thorburn, 1965 | RDSH |
CBr+ | 19.3 ± 0.4 | 3Br | EI | Kaposi, Riedel, et al., 1976 | LLK |
CBr+ | 17.5 ± 0.2 | ? | EI | Thorburn, 1965 | RDSH |
CBr+ | 16.35 ± 0.13 | ? | EI | Reed and Snedden, 1958 | RDSH |
CBr2+ | 14.5 ± 0.3 | ? | EI | Kaposi, Riedel, et al., 1976 | LLK |
CBr2+ | 14.6 ± 0.3 | ? | EI | Thorburn, 1965 | RDSH |
CBr2+ | 12.30 ± 0.08 | ? | EI | Reed and Snedden, 1958 | RDSH |
CBr3+ | 11.4 ± 0.3 | Br | EI | Kaposi, Riedel, et al., 1976 | LLK |
CBr3+ | 10.47 ± 0.02 | Br | PI | Werner, Tsai, et al., 1974 | LLK |
CBr3+ | 11.3 ± 0.2 | Br | EI | Thorburn, 1965 | RDSH |
CBr3+ | 9.95 ± 0.05 | Br | EI | Reed and Snedden, 1958 | RDSH |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- SOLID (KBr DISC); BECKMAN IR-9 (GRATING); DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (10% CCl4 FOR 3800-1350, 10% CS2 FOR 1350-400 CM-1) $$ 99.99% PRINCETON ORGANICS; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW-2301 |
NIST MS number | 230282 |
UV/Visible spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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Download spectrum in JCAMP-DX format.
Source | Dorr and Buttgereit, 1971 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 19862 |
Instrument | Zeiss PMQ II |
Melting point | 91.5-92 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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]
Bickerton, Minas Da Piedade, et al., 1984
Bickerton, J.; Minas Da Piedade, M.E.; Pilcher, G.,
Enthalpy of formation of tetrabromomethane by rotating-bomb calorimetry,
J. Chem. Thermodyn., 1984, 16, 661-668. [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]
Marshall, Staveley, et al., 1956
Marshall, J.G.; Staveley, L.A.K.; Hart, K.R.,
A thermodynamic investigation of the transitions in carbon tetrabromide and ammonium chloride,
Trans. Faraday Soc., 1956, 52, 19-31. [all data]
Frederick and Hildebrand, 1939
Frederick, K.J.; Hildebrand, J.H.,
Specific heats and heats of fusion and transition of carbon tetrabromide,
J. Am. Chem. Soc., 1939, 61, 1555-1558. [all data]
Silver and Rudman, 1970
Silver, L.; Rudman, R.,
Polymorphism of the Crystalline Methylchloromethane Compounds. A Differential Scanning Calorimetric Study,
J. Phys. Chem., 1970, 74, 3134-9. [all data]
Sharpe and Walker, 1962
Sharpe, A.N.; Walker, S.,
Molecular interaction: polarisation studies of mixtures of pyridine with polyhalogenated hydrocarbons,
J. Chem. Soc., 1962, 1962, 157. [all data]
Vanderwerf, Davidson, et al., 1948
Vanderwerf, C.A.; Davidson, A.W.; Michaelis, C.I.,
Compound Formation Betwee 2,6-Lutidine and Polyhalogenated Methanes,
J. Am. Chem. Soc., 1948, 70, 908. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Kudchadker, Kudchadker, et al., 1979
Kudchadker, A.P.; Kudchadker, S.A.; Shukla, R.P.; Patnaik, P.R.,
Vapor pressures and boiling points of selected halomethanes,
J. Phys. Chem. Ref. Data, 1979, 8, 2, 499, https://doi.org/10.1063/1.555600
. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Nolan, López de la Vega, et al., 1986
Nolan, S.P.; López de la Vega, R.; Hoff, C.D.,
J. Organometal. Chem., 1986, 315, 187. [all data]
Nolan, López de la Vega, et al., 1986, 2
Nolan, S.P.; López de la Vega, R.; Hoff, C.D.,
Organometallics, 1986, 5, 2529. [all data]
King, Golden, et al., 1971
King, K.D.; Golden, D.M.; Benson, S.W.,
Kinetics and thermochemistry of the gas-phase bromination of bromoform. The C-H bond dissociation energy in CHBr3 and the C-Br bond dissociation energy in CBr4,
J. Phys. Chem., 1971, 75, 987-989. [all data]
Calado, Dias, et al., 1980
Calado, J.C.G.; Dias, A.R.; Martinho Simões, J.A.,
J. Organometal. Chem., 1980, 195, 203. [all data]
Page and Goode, 1969
Page, F.M.; Goode, G.C.,
Negative Ions and the Magnetron., Wiley, NY, 1969. [all data]
Kime, Driscoll, et al., 1987
Kime, Y.J.; Driscoll, D.C.; Dowben, P.A.,
The stability of the carbon tetrahalide ions,
J. Chem. Soc. Faraday Trans. 2, 1987, 83, 403. [all data]
Kaposi, Riedel, et al., 1976
Kaposi, O.; Riedel, M.; Vass-Balthazar, K.; Sanchez, G.R.; Lelik, L.,
Mass-spectrometric determination of thermochemical data of CHBr3 and CBr4 by study of their electron impact and heterogeneous pyrolytic decompositions,
Acta Chim. Acad. Sci. Hung., 1976, 89, 221. [all data]
Werner, Tsai, et al., 1974
Werner, A.S.; Tsai, B.P.; Baer, T.,
Photoionization study of the ionization potentials fragmentation paths of the chlorinated methanes carbon tetrabromide,
J. Chem. Phys., 1974, 60, 3650. [all data]
Dixon, Murrell, et al., 1971
Dixon, R.N.; Murrell, J.N.; Narayan, B.,
The photoelectron spectra of the halomethanes,
Mol. Phys., 1971, 20, 611. [all data]
Potts, Lempka, et al., 1970
Potts, A.W.; Lempka, H.J.; Streets, D.G.; Price, W.C.,
Photoelectron spectra of the halides of elements in groups III, IV, V and VI,
Phil. Trans. Roy. Soc. (London), 1970, A268, 59. [all data]
Green, Green, et al., 1970
Green, J.C.; Green, M.L.H.; Joachim, P.J.; Orchard, A.F.; Turner, D.W.,
A study of the bonding in the group IV tetrahalides by photoelectron spectroscopy,
Phil. Trans. Roy. Soc. (London), 1970, A268, III. [all data]
Thorburn, 1965
Thorburn, R.,
Ionization and dissociation by electron impact in carbon tetrabromide,
Brit. J. Appl. Phys., 1965, 16, 1397. [all data]
DeCorpo and Franklin, 1971
DeCorpo, J.J.; Franklin, J.L.,
Electron affinities of the halogen molecules by dissociative electron attachment,
J. Chem. Phys., 1971, 54, 1885. [all data]
Reed and Snedden, 1958
Reed, R.I.; Snedden, W.,
Studies in electron impact methods. Part 2. The latent heat of sublimation of carbon,
J. Chem. Soc. Faraday Trans., 1958, 54, 301. [all data]
Dorr and Buttgereit, 1971
Dorr, F.; Buttgereit, G.,
UV atlas of organic compounds, 1971, 5, I/1. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid Cp,solid Constant pressure heat capacity of solid EA Electron affinity IE (evaluated) Recommended ionization energy S°gas,1 bar Entropy of gas at standard conditions (1 bar) Tfus Fusion (melting) point ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrH° Enthalpy of reaction at standard conditions ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
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