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
The 3d structure may be viewed using Java or Javascript.
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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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

Gas phase ion energetics data

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Data evaluated as indicated in comments:
HL - Edward P. Hunter and 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

Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	739.2	kJ/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	714.6	kJ/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
8.2	PE	Cooper, Green, et al., 1987	LBLHLM
8.24 ± 0.07	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
8.1	PE	Hubbard and Lichtenberger, 1982	LBLHLM
8.42 ± 0.03	EI	Michels, Flesch, et al., 1980	LLK
8.30 ± 0.05	EI	Paetzold and Abd-el-Mottaleb, 1975	LLK
8.20	EI	Muller, Fenderl, et al., 1971	LLK
8.2 ± 0.1	EI	Fischer, Kreiter, et al., 1971	LLK
8.142 ± 0.017	PI	Lloyd and Schlag, 1969	RDSH
8.40	PE	Hubbard and Lichtenberger, 1982	Vertical value; LBLHLM
8.40	PE	English, Plowman, et al., 1979	Vertical value; LLK
8.41	PE	Block and Fenske, 1977	Vertical value; LLK
8.40	PE	Head, Nixon, et al., 1975	Vertical value; LLK
8.40 ± 0.02	PE	Higginson, Lloyd, et al., 1973	Vertical value; LLK
8.40	PE	Caulton and Fenske, 1968	Vertical value; Unpublished result of W.C. Price; RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
CrC⁺	23.2 ± 0.3	?	EI	Bidinosti and McIntyre, 1967	RDSH
CCrO⁺	12.80 ± 0.10	5CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
CCrO⁺	14.03 ± 0.04	5CO	EI	Michels, Flesch, et al., 1980	LLK
CrCO⁺	14.12	5CO	EI	Junk and Svec, 1968	RDSH
CrCO⁺	13.6 ± 0.2	5CO	EI	Bidinosti and McIntyre, 1967	RDSH
CrCO⁺	14.9 ± 0.2	5CO	EI	Winters and Kiser, 1965	RDSH
CrCO⁺	13.3 ± 0.2	5CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₂CrO₂⁺	11.44 ± 0.13	4CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
C₂CrO₂⁺	12.51 ± 0.04	4CO	EI	Michels, Flesch, et al., 1980	LLK
CrC₂O₂⁺	12.56	4CO	EI	Junk and Svec, 1968	RDSH
CrC₂O₂⁺	11.9 ± 0.1	4CO	EI	Bidinosti and McIntyre, 1967	RDSH
CrC₂O₂⁺	13.1 ± 0.2	4CO	EI	Winters and Kiser, 1965	RDSH
CrC₂O₂⁺	11.6 ± 0.2	4CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₃CrO₃⁺	10.78 ± 0.14	3CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
C₃CrO₃⁺	11.35 ± 0.03	3CO	EI	Michels, Flesch, et al., 1980	LLK
CrC₃O₃⁺	~10.42	3CO	EI	Junk and Svec, 1968	RDSH
CrC₃O₃⁺	11.1 ± 0.2	3CO	EI	Bidinosti and McIntyre, 1967	RDSH
CrC₃O₃⁺	10.62 ± 0.15	3CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₄CrO₄⁺	9.95 ± 0.10	2CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
C₄CrO₄⁺	10.45 ± 0.03	2CO	EI	Michels, Flesch, et al., 1980	LLK
CrC₄O₄⁺	~9.52	2CO	EI	Junk and Svec, 1968	RDSH
CrC₄O₄⁺	9.6 ± 0.1	2CO	EI	Bidinosti and McIntyre, 1967	RDSH
CrC₄O₄⁺	9.97 ± 0.04	2CO	EI	Foffani, Pignataro, et al., 1965	RDSH
C₅CrO₅⁺	9.73 ± 0.24	CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
C₅CrO₅⁺	9.85 ± 0.03	CO	EI	Michels, Flesch, et al., 1980	LLK
CrC₅O₅⁺	~9.32	CO	EI	Junk and Svec, 1968	RDSH
CrC₅O₅⁺	9.0 ± 0.1	CO	EI	Bidinosti and McIntyre, 1967	RDSH
CrC₅O₅⁺	9.17 ± 0.04	CO	EI	Foffani, Pignataro, et al., 1965	RDSH
Cr⁺	14.13 ± 0.11	6CO	PIPECO	Das, Nishimura, et al., 1985	LBLHLM
Cr⁺	15.36 ± 0.03	6CO	EI	Michels, Flesch, et al., 1980	LLK
Cr⁺	17.07	6CO	EI	Junk and Svec, 1968	RDSH
Cr⁺	15.1 ± 0.2	6CO	EI	Bidinosti and McIntyre, 1967	RDSH
Cr⁺	17.7 ± 0.3	6CO	EI	Winters and Kiser, 1965	RDSH
Cr⁺	14.7 ± 0.1	6CO	EI	Foffani, Pignataro, et al., 1965	RDSH
CrO⁺	23.5 ± 0.3	?	EI	Bidinosti and McIntyre, 1967	RDSH

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]

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]

Cooper, Green, et al., 1987
Cooper, G.; Green, J.C.; Payne, M.; Dobson, B.R.; Hillier, I.H., Photoelectron spectroscopy with variable photon energy: A study of the metal hexacarbonyls, M(CO)₆, Where M = CR, MO, and W., J. Am. Chem. Soc., 1987, 109, 3836. [all data]

Das, Nishimura, et al., 1985
Das, P.R.; Nishimura, T.; Meisels, G.G., Fragmentation of energy-selected hexacarbonylchromium ion, J. Phys. Chem., 1985, 89, 2808. [all data]

Hubbard and Lichtenberger, 1982
Hubbard, J.L.; Lichtenberger, D.L., Vibrational fine structure in the valence ionizations of transition-metal hexacarbonyls: New experimental indication of metal-to-carbonyl π bonding, J. Am. Chem. Soc., 1982, 104, 2132. [all data]

Michels, Flesch, et al., 1980
Michels, G.D.; Flesch, G.D.; Svec, H.J., Comparative mass spectrometry of the group 6B hexacarbonyls and pentacarbonyl thiocarbonyls, Inorg. Chem., 1980, 19, 479. [all data]

Paetzold and Abd-el-Mottaleb, 1975
Paetzold, R.; Abd-el-Mottaleb, S., Correlative studies of some spectroscopic and bonding parameters in octahedrally coordinated metal carbonyl complexes, J. Mol. Struct., 1975, 24, 357. [all data]

Muller, Fenderl, et al., 1971
Muller, J.; Fenderl, K.; Mertschenk, B., Die Donor-Akzeptor-Eigenschaften des Liganden Trifluorphosphin in Ubergangsmetallkomplexen, Chem. Ber., 1971, 104, 700. [all data]

Fischer, Kreiter, et al., 1971
Fischer, E.O.; Kreiter, C.G.; Kollmeier, H.J.; Muller, J.; Fischer, R.D., Ubergangsmetall- carben-komplexe. XXVII. Ringsubstituierte (methoxyphenylcarben)-pentacarbonylchrom(0)- komplexe, J. Organomet. Chem., 1971, 28, 237. [all data]

Lloyd and Schlag, 1969
Lloyd, D.R.; Schlag, E.W., Photoionization studies of metal carbonyls. I. Ionization potentials and the bonding in group VI metal hexacarbonyls and in mononuclear carbonyls and nitrosyl carbonyls of iron, cobalt, and nickel, Inorg. Chem., 1969, 8, 2544. [all data]

English, Plowman, et al., 1979
English, A.M.; Plowman, K.R.; Butler, I.S.; Diemann, E.; Muller, A., He(I) photoelectron spectra of pentacarbonyl(selenocarbonyl)chromium(0) related complexes, Inorg. Chim. Acta, 1979, 32, 113. [all data]

Block and Fenske, 1977
Block, T.F.; Fenske, R.F., A photoelectron spectroscopic study of some pentacarbonylchromium carbene complexes, J. Am. Chem. Soc., 1977, 99, 4321. [all data]

Head, Nixon, et al., 1975
Head, R.A.; Nixon, J.F.; Sharp, G.J.; Clark, R.J., Photoelectron spectroscopic study of metal trifluorophosphine and hydridotrifluorophosphine complexes, J. Chem. Soc. Dalton Trans., 1975, 2054. [all data]

Higginson, Lloyd, et al., 1973
Higginson, B.R.; Lloyd, D.R.; Burroughs, P.; Gibson, D.M.; Orchard, A.F., Photoelectron studies of metal carbonyls. Part 2. The valence region photoelectron spectra of the Group VIA hexacarbonyls, J. Chem. Soc. Faraday Trans. 2, 1973, 1659. [all data]

Caulton and Fenske, 1968
Caulton, K.G.; Fenske, R.F., Electronic structure and bonding in V(CO)₆^-, Cr(CO)₆, and Mn(CO)₆⁺, Inorg. Chem., 1968, 7, 1273. [all data]

Bidinosti and McIntyre, 1967
Bidinosti, D.R.; McIntyre, N.S., Electron-impact study of some binary metal carbonyls, Can. J. Chem., 1967, 45, 641. [all data]

Junk and Svec, 1968
Junk, G.A.; Svec, H.J., Energetics of the ionization and dissociation of Ni(CO)₄, Fe(CO)₅, Cr(CO)₆, Mo(CO)₆ and W(CO)₆, Z. Naturforsch., 1968, 23b, 1. [all data]

Winters and Kiser, 1965
Winters, R.E.; Kiser, R.W., Mass spectrometric studies of chromium, molybdenum, and tungsten hexacarbonyls, Inorg. Chem., 1965, 4, 157. [all data]

Foffani, Pignataro, et al., 1965
Foffani, A.; Pignataro, S.; Cantone, B.; Grasso, F., Mass spectra of metal hexacarbonyls, Z. Physik. Chem. (Frankfurt), 1965, 45, 79. [all data]

Notes

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Symbols used in this document:

AE	Appearance energy
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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