Cobalt, tetracarbonylhydro-
- Formula: C4HCoO4
- Molecular weight: 171.9815
- IUPAC Standard InChI: InChI=1S/4CO.Co.H/c4*1-2;;
- IUPAC Standard InChIKey: KFQDAZBBZFLQPV-UHFFFAOYSA-N
- CAS Registry Number: 16842-03-8
- 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: Hydridotetracarbonylcobalt; Cobalt hydrocarbonyl; Cobalt hydrocarbonyl [CoH(CO)4]; Hydrocobalt tetracarbonyl; Tetracarbonylhydridocobalt; Tetracarbonylhydrocobalt; HCo(CO)4; Cobalt, tetracarbonyl hydride-
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Gas 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 by: José A. Martinho Simões
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -136.0 ± 0.53 | kcal/mol | Review | Martinho Simões |
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 by: José A. Martinho Simões
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
(solution) +
(solution) = 2
(solution)
By formula: C8Co2O8 (solution) + H2 (solution) = 2C4HCoO4 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 4.7 ± 0.2 | kcal/mol | EqS | Rathke, Klingler, et al., 1992 | solvent: Supercritical carbon dioxide; Temperature range: 333-453 K. The results corrected for 1 atm pressure of H2 are 3.99 kcal/mol and -17.6 J/(mol K) Rathke, Klingler, et al., 1992 |
| ΔrH° | 3.1 ± 0.2 | kcal/mol | EqS | Bor, 1986 | solvent: n-Hexane; Temperature range: ca. 300-420 K |
| ΔrH° | 6.31 | kcal/mol | KinS | Alemdaroglu, Penninger, et al., 1976 | solvent: n-Heptane; The reaction enthalpy relies on the experimental values for the forward and reverse activation enthalpies, 72.4 and 11.0 kcal/mol, respectively Alemdaroglu, Penninger, et al., 1976. A rather different value has, however, been reported for the activation enthalpy of the forward reaction, 25.00 kcal/mol Ungváry, 1972 |
| ΔrH° | 6.60 | kcal/mol | EqS | Alemdaroglu, Penninger, et al., 1976 | solvent: n-Heptane; Temperature range: 353-428 K |
| ΔrH° | 3.20 | kcal/mol | EqS | Ungváry, 1972 | solvent: n-Heptane; Temperature range: 307-428 K. The results corrected for 1 atm pressure of H2 are 4.30 kcal/mol and -10.9 J/(mol K) Rathke, Klingler, et al., 1992 |
(solution) =
(solution) +
(solution)
By formula: C4HCoO4 (solution) = H (solution) + C4CoO4 (solution)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 66.4 ± 1.0 | kcal/mol | EChem | Parker, Handoo, et al., 1991 | solvent: Acetonitrile; Please also see Tilset and Parker, 1989. The reaction enthalpy was obtained from the pKa of the hydride complex (MH), 8.3, and from the oxidation potential of the anion (M-), Co(CO)4(-), by using the equation: ΔHrxn [kJ/mol] = 5.71pKa(MH) + 96.485(Eo)ox(M-) + C. C is a constant that was calculated as 59.49 kcal/mol Parker, Handoo, et al., 1991, by adjusting the previous equation to the calorimetrically derived values for the reactions Cr(Cp)(CO)3(H)(solution) = Cr(Cp)(CO)3(solution) + H(solution), 61.5 ± 1.0 kcal/mol, and Cr(Cp)(CO)2(PPh3)(H)(solution) = Cr(Cp)(CO)2(PPh3)(solution) + H(solution), 59.8 ± 1.0 kcal/mol Kiss, Zhang, et al., 1990. C depends on the solvent and on the reference electrode. The value given implies that the electrode potentials are referenced to ferrocene/ferricinium electrode |
(g) = 0.5
(g) + 4
(g) +
(cr)
By formula: C4HCoO4 (g) = 0.5H2 (g) + 4CO (g) + Co (cr)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 30.38 ± 0.50 | kcal/mol | EqG | Bronshstein, Gankin, et al., 1966 | Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970. Temperature range: ca. 423-533 K |
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 compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.7 ± 0.1 | EI | Saalfeld, McDowell, et al., 1968 | RDSH |
| 8.90 | PE | Head, Nixon, et al., 1975 | Vertical value; LLK |
| 8.90 ± 0.02 | PE | Cradock, Ebsworth, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CoCO+ | 15.0 ± 0.3 | ? | EI | Saalfeld, McDowell, et al., 1968 | RDSH |
| CHOCo+ | 12.8 ± 0.3 | 3CO | EI | Saalfeld, McDowell, et al., 1968 | RDSH |
| CoC2O2+ | 12.9 ± 0.3 | ? | EI | Saalfeld, McDowell, et al., 1968 | RDSH |
| C2HO2Co+ | 11.2 ± 0.2 | 2CO | EI | Saalfeld, McDowell, et al., 1968 | RDSH |
| CoC3O3+ | 12.1 ± 0.3 | ? | EI | Saalfeld, McDowell, et al., 1968 | RDSH |
| C3HO3Co+ | 9.4 ± 0.2 | CO | EI | Saalfeld, McDowell, et al., 1968 | RDSH |
| Co+ | 17.8 ± 0.3 | ? | EI | Saalfeld, McDowell, et al., 1968 | RDSH |
| CoH+ | 15.2 ± 0.3 | 4CO | EI | Saalfeld, McDowell, et al., 1968 | RDSH |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Martinho Simões
Martinho Simões, J.A.,
Private communication (see http://webbook.nist.gov/chemistry/om/). [all data]
Rathke, Klingler, et al., 1992
Rathke, J.W.; Klingler, R.J.; Krause, T.R.,
Organometallics, 1992, 11, 585. [all data]
Bor, 1986
Bor, G.,
Pure & Appl. Chem., 1986, 58, 543. [all data]
Alemdaroglu, Penninger, et al., 1976
Alemdaroglu, N.H.; Penninger, J.M.L.; Oltay, E.,
Monatsh. Chem., 1976, 107, 1043. [all data]
Ungváry, 1972
Ungváry, F.,
J. Organometal. Chem., 1972, 36, 363. [all data]
Parker, Handoo, et al., 1991
Parker, V.D.; Handoo, K.L.; Roness, F.; Tilset, M.,
J. Am. Chem. Soc., 1991, 113, 7493. [all data]
Tilset and Parker, 1989
Tilset, M.; Parker, V.D.,
J. Am. Chem. Soc., 1989, 111, 6711; ibid. 1990. [all data]
Kiss, Zhang, et al., 1990
Kiss, G.; Zhang, K.; Mukerjee, S.L.; Hoff, C.; Roper, G.C.,
J. Am. Chem. Soc., 1990, 112, 5657. [all data]
Bronshstein, Gankin, et al., 1966
Bronshstein, Yu.E.; Gankin, V.Yu.; Krinkin, D.P.; Rudkovskii, D.M.,
Russ. J. Phys. Chem., 1966, 40, 802. [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]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds
in Academic Press, New York, 1970. [all data]
Saalfeld, McDowell, et al., 1968
Saalfeld, F.E.; McDowell, M.V.; Gondal, S.K.; MacDiarmid, A.G.,
The mass spectra of trifluorophosphinecarbonylcobalt hydrides,
J. Am. Chem. Soc., 1968, 90, 3684. [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]
Cradock, Ebsworth, et al., 1973
Cradock, S.; Ebsworth, E.A.V.; Robertson, A.,
Photoelectron spectra of some silyl and germyl transition-metal carbonyls and related specis,
J. Chem. Soc. Dalton Trans., 1973, 22. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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