Chromium hexacarbonyl

Formula: C₆CrO₆
Molecular weight: 220.0567
IUPAC Standard InChI: InChI=1S/6CO.Cr/c6*1-2;
IUPAC Standard InChIKey: KOTQLLUQLXWWDK-UHFFFAOYSA-N
CAS Registry Number: 13007-92-6
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Chromium carbonyl; Chromcarbonyl; Chromium carbonyl (cr(co)6), (oc-6-11)-; Chromium carbonyl (Cr(CO)6); Hexacarbonylchromium; Cr(CO)6
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Information on this page:
Other data available:
Data at other public NIST sites:
- Gas Phase Kinetics Database
- X-ray Photoelectron Spectroscopy Database, version 5.0
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Condensed phase thermochemistry data

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Data compiled by: José A. Martinho Simões

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_solid	-980. ± 80.	kJ/mol	AVG	N/A	Average of 9 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_solid	-1932. ± 17.	kJ/mol	CC-SB	Pittam, Pilcher, et al., 1975	Please also see Pedley and Rylance, 1977 and Tel'noi and Rabinovich, 1977.
Δ_cH°_solid	-1949.4 ± 1.8	kJ/mol	CC-SB	Shuman, Chernova, et al., 1974	Please also see Pedley and Rylance, 1977 and Tel'noi and Rabinovich, 1977.
Δ_cH°_solid	-1853.9 ± 4.2	kJ/mol	CC-SB	Cotton, Fischer, et al., 1956	Please also see Pedley and Rylance, 1977, Cox and Pilcher, 1970, and Tel'noi and Rabinovich, 1977.

Reaction thermochemistry data

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Data compiled by: José A. Martinho Simões

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Individual Reactions

Chromium hexacarbonyl (solution) + (solution) = C₁₂H₁₆CrO₅ (solution) + (solution)

By formula: C₆CrO₆ (solution) + C₇H₁₆ (solution) = C₁₂H₁₆CrO₅ (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	113. ± 3.	kJ/mol	AVG	N/A	Average of 13 values; Individual data points

Chromium hexacarbonyl (solution) = C₅CrO₅ (solution) + (solution)

By formula: C₆CrO₆ (solution) = C₅CrO₅ (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	168.2 ± 2.5	kJ/mol	KinS	Graham and Angelici, 1967	solvent: Decalin; The reaction enthalpy and entropy were identified with the enthalpy and entropy of activation for the reaction of Cr(CO)6(solution) with PBu3(solution).
Δ_rH°	159.4	kJ/mol	KinS	Werner and Prinz, 1966	solvent: n-Decane+cyclohexane mixture; The reaction enthalpy and entropy were identified with the enthalpy and entropy of activation for the reactions of Cr(CO)6(solution) with a phosphine and an amine. The results were quoted from Graham and Angelici, 1967.

Chromium hexacarbonyl (g) = C₅CrO₅ (g) + (g)

By formula: C₆CrO₆ (g) = C₅CrO₅ (g) + CO (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	155. ± 21.	kJ/mol	KinG	Fletcher and Rosenfeld, 1988
Δ_rH°	154. ± 13.	kJ/mol	LPHP	Lewis, Golden, et al., 1984	Temperature range: 740-820 K. The reaction enthalpy at 298 K relies on an activation energy of 147.7 kJ/mol and assumes a negligible activation barrier for product recombination.
Δ_rH°	161.9	kJ/mol	KinG	Pajaro, Calderazzo, et al., 1960	Please also see Graham and Angelici, 1967. The reaction enthalpy and entropy were identified with the enthalpy and entropy of activation for the reaction of Cr(CO)6(g) with CO(g) Pajaro, Calderazzo, et al., 1960. The results were quoted from Graham and Angelici, 1967.

C₁₀H₅CrNO₅ (solution) + (solution) = Chromium hexacarbonyl (solution) + (solution)

By formula: C₁₀H₅CrNO₅ (solution) + CO (solution) = C₆CrO₆ (solution) + C₄H₄N₂ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-61.9	kJ/mol	KinS	Wovkulich and Atwood, 1980	solvent: Hexane; The data rely on the enthalpy and entropy of activation for the forward reaction, 106.3 ± 4.6 kJ/mol and 13.0±14.6 J/(mol K) Dennenberg and Darensbourg, 1972, and also on the enthalpy and entropy of activation for the Cr-CO dissociation in Cr(CO)6, 168.2 ± 2.5 kJ/mol and 94.6±6.3 J/(mol K) Graham and Angelici, 1967. The latter data were obtained in decalin

Chromium hexacarbonyl (cr) = 6 (g) + (cr)

By formula: C₆CrO₆ (cr) = 6CO (g) + Cr (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	266. ± 4.	kJ/mol	TD-HFC	Al-Takhin, Connor, et al., 1984
Δ_rH°	314.9 ± 0.9	kJ/mol	TD-HZC	Pittam, Pilcher, et al., 1975	Please also see Pedley and Rylance, 1977 and Tel'noi and Rabinovich, 1977.
Δ_rH°	269.4 ± 4.7	kJ/mol	TD-HFC	Connor, Skinner, et al., 1972

(solution) + Chromium hexacarbonyl (solution) = C₁₀H₁₂CrO₅ (solution) + (solution)

By formula: C₅H₁₂ (solution) + C₆CrO₆ (solution) = C₁₀H₁₂CrO₅ (solution) + CO (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	117. ± 11.	kJ/mol	PAC	Morse, Parker, et al., 1989	solvent: Pentane; The reaction enthalpy relies on 0.67 for the quantum yield of CO dissociation

C₁₀H₅CrNO₅ (cr) + (g) = Chromium hexacarbonyl (g) + (g)

By formula: C₁₀H₅CrNO₅ (cr) + CO (g) = C₆CrO₆ (g) + C₄H₄N₂ (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	75. ± 6.	kJ/mol	DSC	Daamen, van der Poel, et al., 1979

Chromium hexacarbonyl (g) = 3 (g) + C₃CrO₃ (g)

By formula: C₆CrO₆ (g) = 3CO (g) + C₃CrO₃ (g)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	393. ± 42.	kJ/mol	MBPS	Venkataraman, Hou, et al., 1990

Mass spectrum (electron ionization)

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

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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	D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY
NIST MS number	61993

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References

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Pittam, Pilcher, et al., 1975
Pittam, D.A.; Pilcher, G.; Barnes, D.S.; Skinner, H.A.; Todd, D., J. Less-Common Met., 1975, 42, 217. [all data]

Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J., Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brigton, 1977. [all data]

Tel'noi and Rabinovich, 1977
Tel'noi, V.I.; Rabinovich, I.B., Russ. Chem. Rev., 1977, 46, 689. [all data]

Shuman, Chernova, et al., 1974
Shuman, M.S.; Chernova, V.I.; Zakharov, V.V.; Rabinovich, I.B., Trudy Khim. Khim. Tekhnol., Gorky, 1974, 1, 78. [all data]

Cotton, Fischer, et al., 1956
Cotton, F.A.; Fischer, A.K.; Wilkinson. G., J. Am. Chem. Soc., 1956, 78, 5168. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds in Academic Press, New York, 1970. [all data]

Graham and Angelici, 1967
Graham, J.R.; Angelici, R.J., Inorg. Chem., 1967, 6, 2082. [all data]

Werner and Prinz, 1966
Werner, H.; Prinz, R., Chem. Ber., 1966, 99, 3582. [all data]

Fletcher and Rosenfeld, 1988
Fletcher, R.T.; Rosenfeld, R.N., Recombination of Cr(CO)n with CO: Kinetics and Bond Dissociation Energies, J. Am. Chem. Soc., 1988, 110, 7, 2097, https://doi.org/10.1021/ja00215a014 . [all data]

Lewis, Golden, et al., 1984
Lewis, K.E.; Golden, D.M.; Smith, G.P., Organometallic bond dissociation energies: Laser pyrolysis of Fe(CO)₅, Cr(CO)₆, Mo(CO)₆, and W(CO)₆, J. Am. Chem. Soc., 1984, 106, 3905. [all data]

Pajaro, Calderazzo, et al., 1960
Pajaro, G.; Calderazzo, F.; Ercoli, R., Gazz. Chim. Ital., 1960, 90, 1486. [all data]

Wovkulich and Atwood, 1980
Wovkulich, M.J.; Atwood, J.D., J. Organometal. Chem., 1980, 184, 77. [all data]

Dennenberg and Darensbourg, 1972
Dennenberg, R.J.; Darensbourg, D.J., Inorg. Chem., 1972, 11, 72. [all data]

Al-Takhin, Connor, et al., 1984
Al-Takhin, G.; Connor, J.A.; Skinner, H.A.; Zaharani-Moettar, M.T., J. Organomet. Chem., 1984, 260, 189. [all data]

Connor, Skinner, et al., 1972
Connor, J.A.; Skinner, H.A.; Virmani, Y., Microcalorimetric studies. Thermal decomposition and iodination of metal carbonyls, J. Chem. Soc., Faraday Trans. 1, 1972, 68, 0, 1754, https://doi.org/10.1039/f19726801754 . [all data]

Morse, Parker, et al., 1989
Morse, J.M., Jr.; Parker, G.H.; Burkey, T.J., Organometallics, 1989, 8, 2471. [all data]

Daamen, van der Poel, et al., 1979
Daamen, H.; van der Poel, H.; Stufkens, D.J.; Oskam, A., Thermochim. Acta, 1979, 34, 69. [all data]

Venkataraman, Hou, et al., 1990
Venkataraman, B.; Hou, H.; Zhang, Z.; Chen, S.; Bandukwalla, G.; Vernon, M., J. Chem. Phys., 1990, 92, 5338. [all data]

Notes

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Symbols used in this document:

Δ_cH°_solid	Enthalpy of combustion of solid at standard conditions
Δ_fH°_solid	Enthalpy of formation of solid at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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