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:
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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 compiled by: José A. Martinho Simões

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-136.0 ± 0.53	kcal/mol	Review	Martinho Simões

Phase change data

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Data compiled by: William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

Δ_vapH (kcal/mol)	Temperature (K)	Method	Reference
6.69	273. to 295.	GS	Roth and Orchin, 1980

Reaction thermochemistry data

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Data compiled by: José A. Martinho Simões

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Individual Reactions

(solution) + (solution) = 2 Cobalt, tetracarbonylhydro- (solution)

By formula: C₈Co₂O₈ (solution) + H₂ (solution) = 2C₄HCoO₄ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rH°	3.1 ± 0.2	kcal/mol	EqS	Bor, 1986	solvent: n-Hexane; Temperature range: ca. 300-420 K
Δ_rH°	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
Δ_rH°	6.60	kcal/mol	EqS	Alemdaroglu, Penninger, et al., 1976	solvent: n-Heptane; Temperature range: 353-428 K
Δ_rH°	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

Cobalt, tetracarbonylhydro- (solution) = (solution) + (solution)

By formula: C₄HCoO₄ (solution) = H (solution) + C₄CoO₄ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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: ΔH_rxn [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

Cobalt, tetracarbonylhydro- (g) = 0.5 (g) + 4 (g) + (cr)

By formula: C₄HCoO₄ (g) = 0.5H₂ (g) + 4CO (g) + Co (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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 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

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	F.E.SAALFELD, NAVAL RESEARCH LAB, WASHINGTON D.C., USA
NIST MS number	6889

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References

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Martinho Simões
Martinho Simões, J.A., Private communication (see http://webbook.nist.gov/chemistry/om/). [all data]

Roth and Orchin, 1980
Roth, Jerome A.; Orchin, Milton, The Vapor pressure and boiling point of hydridocobalt tetracarbonyl, HCo(CO)4, Journal of Organometallic Chemistry, 1980, 187, 1, 103-105, https://doi.org/10.1016/S0022-328X(00)90539-4 . [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
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions
Δ_vapH	Enthalpy of vaporization

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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