Chromium hexacarbonyl
- Formula: C6CrO6
- Molecular weight: 220.0567
- 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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Condensed phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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: José A. Martinho Simões
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | -980. ± 80. | kJ/mol | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°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. |
ΔcH°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. |
ΔcH°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. |
Phase change data
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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:
AC - William E. Acree, Jr., James S. Chickos
MS - José A. Martinho Simões
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔsubH° | 69. ± 2. | kJ/mol | N/A | Al-Takhin, Connor, et al., 1984 | AC |
ΔsubH° | 72.0 ± 4.2 | kJ/mol | N/A | Pilcher and Skinner, 1983 | See also Pittam, Pilcher, et al., 1975, 2.; AC |
ΔsubH° | 70. ± 2. | kJ/mol | C | Ribeiro Da Silva and Reis, 1983 | AC |
ΔsubH° | 71.6 ± 1.7 | kJ/mol | CC-SB | Daamen, Ernsting, et al., 1979 | Please also see Boxhoorn, Ernsting, et al., 1980. Other values for the enthalpy of sublimation have been reported: 72.0 ± 4.2 kJ/mol Hieber and Romberg, 1935 Pilcher, Ware, et al., 1975, 69. ± 2. kJ/mol Al-Takhin, Connor, et al., 1984, 2 and 69.5 ± 4.2 kJ/mol Rezukhina and Shvyrev, 1952; MS |
ΔsubH° | 69.5 | kJ/mol | C | Adedeji, Lalage, et al., 1975 | AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
62.5 | 324. | Stull, 1947 | Based on data from 309. to 424. 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 |
---|---|---|---|---|---|
309. to 424. | 7.88118 | 3391.743 | 6.153 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
63.3 | 328. | GS | Pankajavalli, Mallika, et al., 2002 | Based on data from 309. to 347. K.; AC |
65.7 | 269. | TE | Garner, Chandra, et al., 1995 | Based on data from 266. to 272. K.; AC |
68.5 ± 1.1 | 323. to 391. | N/A | Baev, 1993 | AC |
68.5 | 355.5 | A | Stephenson and Malanowski, 1987 | Based on data from 288. to 423. K.; AC |
71.6 ± 1.7 | 260. | ME | Boxhoorn, Ernsting, et al., 1980, 2 | Based on data from 240. to 280. K. See also Daamen, Ernsting, et al., 1979, 2.; AC |
71.5 ± 0.8 | 288. | BG | Boni, 1966 | Based on data from 274. to 301. K.; AC |
69.3 | 319. to 411. | N/A | Rezukhina and Shvyrev, 1952 | AC |
63.6 | 358. | MM | Windsor and Blanchard, 1934 | Based on data from 308. to 408. K.; AC |
Gas phase ion energetics 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 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
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change 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: 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 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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.,
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Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds
in Academic Press, New York, 1970. [all data]
Al-Takhin, Connor, et al., 1984
Al-Takhin, Ghassan; Connor, Joseph A.; Skinner, Henry A.; Zafarani-Moattar, Mohamed T.,
Thermochemistry of arenetricarbonylchromium complexes containing toluene, anisole, N,N-dimethylaninine, acetophenone and methylbenzoate,
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Pilcher and Skinner, 1983
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Pittam, Pilcher, et al., 1975, 2
Pittam, D.A.; Pilcher, G.; Barnes, D.S.; Skinner, H.A.; Todd, D.,
The enthalpy of formation of chromium hexacarbonyl,
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Ribeiro Da Silva and Reis, 1983
Ribeiro Da Silva, Manuel A.V.; Reis, Ana Maria M.V.,
The standard molar enthalpies of formation of bis(benzoylacetonato)-beryllium(II) and tris(benzoylacetonato)-aluminium(III) and the mean molar metal-oxygen bond-dissociation enthalpies,
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Daamen, Ernsting, et al., 1979
Daamen, H.; Ernsting, J.M.; Oskam, A.,
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Boxhoorn, Ernsting, et al., 1980
Boxhoorn, G.; Ernsting, J.M.; Stufkens, D.J.; Oskam, A.,
Thermochim. Acta, 1980, 42, 315. [all data]
Hieber and Romberg, 1935
Hieber, W.; Romberg, E.,
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Pilcher, Ware, et al., 1975
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Al-Takhin, Connor, et al., 1984, 2
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Rezukhina and Shvyrev, 1952
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Adedeji, Lalage, et al., 1975
Adedeji, Festus A.; Lalage, D.; Brown, S.; Connor, Joseph A.; Leung, May L.; Paz-Andrade, I. Maria; Skinner, Henry A.,
Thermochemistry of arene chromium tricarbonyls and the strenghts of arene-chromium bonds,
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. [all data]
Stull, 1947
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Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
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Pankajavalli, Mallika, et al., 2002
Pankajavalli, R.; Mallika, C.; Sreedharan, O.M.; Raghunathan, V.S.; Antony Premkumar, P.; Nagaraja, K.S.,
Thermal stability of organo-chromium or chromium organic complexes and vapor pressure measurements on tris(2,4-pentanedionato)chromium(III) and hexacarbonyl chromium(0) by TG-based transpiration method,
Chemical Engineering Science, 2002, 57, 17, 3603-3610, https://doi.org/10.1016/S0009-2509(02)00248-8
. [all data]
Garner, Chandra, et al., 1995
Garner, M.L.; Chandra, D.; Lau, K.H.,
Low-temperature vapor pressures of W-, Cr-, and Co-carbonyls,
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. [all data]
Baev, 1993
Baev, A.K.,
Thermodynamic properties of the mixtures of chromium and tungsten hexacarbonyls,
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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]
Boxhoorn, Ernsting, et al., 1980, 2
Boxhoorn, G.; Ernsting, J.M.; Stufkens, D.J.; Oskam, A.,
Vapour pressure measurements on M(CO)5L complexes (M «58875» Cr, W; L «58875» CO, P(OØ)3, PØ3, PMe3, NMe3 and pyridazine),
Thermochimica Acta, 1980, 42, 3, 315-321, https://doi.org/10.1016/0040-6031(80)85092-1
. [all data]
Daamen, Ernsting, et al., 1979, 2
Daamen, H.; Ernsting, J.M.; Oskam, A.,
Vapour pressure measurements on M(CO)5L (M = Cr, Mo, W; L = piperidine, pyridine, pyrazine, pyrazole, thiazole),
Thermochimica Acta, 1979, 33, 217-223, https://doi.org/10.1016/0040-6031(79)87044-6
. [all data]
Boni, 1966
Boni, A.A.,
The Vapor Pressures of Titanium Tetrabromide and Chromium Carbonyl,
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Windsor and Blanchard, 1934
Windsor, Manly M.; Blanchard, Arthur A.,
The Vapor Pressure and Molecular Weight of Chromium Carbonyl,
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Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
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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.,
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Das, Nishimura, et al., 1985
Das, P.R.; Nishimura, T.; Meisels, G.G.,
Fragmentation of energy-selected hexacarbonylchromium ion,
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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,
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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,
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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,
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Muller, J.; Fenderl, K.; Mertschenk, B.,
Die Donor-Akzeptor-Eigenschaften des Liganden Trifluorphosphin in Ubergangsmetallkomplexen,
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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,
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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,
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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,
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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,
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Higginson, Lloyd, et al., 1973
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Photoelectron studies of metal carbonyls. Part 2. The valence region photoelectron spectra of the Group VIA hexacarbonyls,
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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,
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Winters and Kiser, 1965
Winters, R.E.; Kiser, R.W.,
Mass spectrometric studies of chromium, molybdenum, and tungsten hexacarbonyls,
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Foffani, Pignataro, et al., 1965
Foffani, A.; Pignataro, S.; Cantone, B.; Grasso, F.,
Mass spectra of metal hexacarbonyls,
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Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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