Iron pentacarbonyl
- Formula: C5FeO5
- Molecular weight: 195.895
- IUPAC Standard InChI: InChI=1S/5CO.Fe/c5*1-2;
- IUPAC Standard InChIKey: FYOFOKCECDGJBF-UHFFFAOYSA-N
- CAS Registry Number: 13463-40-6
- 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: Iron carbonyl (Fe(CO)5), (TB-5-11)-; Iron carbonyl (Fe(CO)5); Pentacarbonyl iron; Fe(CO)5; Iron carbonyl
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Condensed 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 as indicated in comments:
MS - José A. Martinho Simões
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -183.10 | kcal/mol | Review | Chase, 1998 | Data last reviewed in March, 1978 |
| ΔfH°liquid | -182.6 ± 1.6 | kcal/mol | Review | Martinho Simões | MS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -385.9 ± 1.5 | kcal/mol | CC-SB | Cotton, Fischer, et al., 1959 | Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970.; MS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid,1 bar | 80.564 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in March, 1978 |
Liquid Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. to 700. |
|---|---|
| A | 55.87600 |
| B | 0.000003 |
| C | -0.000005 |
| D | 0.000003 |
| E | 1.569680×10-8 |
| F | -199.7600 |
| G | 148.1830 |
| H | -183.1000 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in March, 1978 |
Reaction thermochemistry data
Go To: Top, Condensed phase thermochemistry 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 as indicated in comments:
MS - José A. Martinho Simões
B - John E. Bartmess
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
(g) = C4FeO4 (g) +
(g)
By formula: C5FeO5 (g) = C4FeO4 (g) + CO (g)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 41.5 ± 3.0 | kcal/mol | LPHP | Lewis, Golden, et al., 1984 | Please also see Smith and Laine, 1981. Temperature range: 670-780 K. The reaction enthalpy at 298 K relies on an activation energy of 40.01 kcal/mol and assumes a negligible activation barrier for product recombination. The enthalpy of formation relies on -173.0 ± 1.6 kcal/mol for the enthalpy of formation of Fe(CO)5(g). At least two other estimates of the activation energy for the Fe(CO)4(g) + CO(g) recombination have been reported: 1.7 kcal/mol Miller and Grant, 1985 and 3.99 kcal/mol Walsh, 1986. In Lewis, Golden, et al., 1984 authors have considered that the Fe(CO)4(g) fragment is in its singlet excited state. However, it has also been suggested that the fragment is formed in its triplet ground state Ray, Brandow, et al., 1988 Sunderlin, Wang, et al., 1992; MS |
| ΔrH° | 55. ± 11. | kcal/mol | N/A | Engelking and Lineberger, 1979 | Please also see Compton and Stockdale, 1976. Method: LPS and collision with low energy electrons.; MS |
By formula: HO- + C5FeO5 = (HO- • C5FeO5)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 60.8 ± 3.4 | kcal/mol | IMRE | Sunderlin and Squires, 1993 | gas phase; HO- transfer equilibrium to SO2. Structure thought ot be (CO)4Fe-CO2H; B |
| ΔrH° | 56.7 ± 4.0 | kcal/mol | IMRB | Lane, Sallans, et al., 1985 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 46.8 ± 4.0 | kcal/mol | IMRB | Lane, Sallans, et al., 1985 | gas phase; B |
C9FeNiO9 (g) = (g) +
(g)
By formula: C9FeNiO9 (g) = C4NiO4 (g) + C5FeO5 (g)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 9.01 | kcal/mol | EqG | Baev and Fedulova, 1983 | Temperature range: 293-313 K; MS |
+
= (
•
)
By formula: F- + C5FeO5 = (F- • C5FeO5)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 40.9 ± 2.0 | kcal/mol | IMRE | Lane, Sallans, et al., 1985 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 34.4 ± 2.0 | kcal/mol | IMRE | Lane, Sallans, et al., 1985 | gas phase; B |
+
= (
•
)
By formula: Cl- + C5FeO5 = (Cl- • C5FeO5)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 13.9 ± 3.0 | kcal/mol | IMRB | Lane, Sallans, et al., 1985 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 7.9 ± 3.0 | kcal/mol | IMRB | Lane, Sallans, et al., 1985 | gas phase; B |
By formula: C8H7O2- + C5FeO5 = (C8H7O2- • C5FeO5)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 45.0 ± 6.0 | kcal/mol | IMRB | Lane, Sallans, et al., 1985 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 35.5 ± 6.0 | kcal/mol | IMRB | Lane, Sallans, et al., 1985 | gas phase; B |
+
= (
•
)
By formula: H- + C5FeO5 = (H- • C5FeO5)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 56.2 ± 3.0 | kcal/mol | IMRB | Lane, Sallans, et al., 1985 | gas phase; B |
References
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Martinho Simões
Martinho Simões, J.A.,
Private communication (see http://webbook.nist.gov/chemistry/om/). [all data]
Cotton, Fischer, et al., 1959
Cotton, F.A.; Fischer, A.K.; Wilkinson, G.,
J. Am. Chem. Soc., 1959, 81, 800. [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]
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]
Smith and Laine, 1981
Smith, G.P.; Laine, R.M.,
Organometallic bond dissociation energies. Laser pyrolysis of Fe(CO)5,
J. Phys. Chem., 1981, 85, 1620. [all data]
Miller and Grant, 1985
Miller, M.E.; Grant, E.R.,
J. Am. Chem. Soc., 1985, 107, 3386. [all data]
Walsh, 1986
Walsh, R.,
NATO Advanced Workshop on the Design, Activation and Transformation of Organometallics into Common and Exotic Materials, Montpellier, France, 1986. [all data]
Ray, Brandow, et al., 1988
Ray, U.; Brandow, S.L.; Bandukwalla, G.; Venkataraman, B.K.; Zhang, Z.; Vernon, M.,
J. Chem. Phys., 1988, 89, 4092. [all data]
Sunderlin, Wang, et al., 1992
Sunderlin, L.S.; Wang, D.; Squires, R.R.,
Metal Carbonyl Bond Strengths in Fe(CO)n- and Ni(CO)n-,
J. Am. Chem. Soc., 1992, 114, 8, 2788, https://doi.org/10.1021/ja00034a004
. [all data]
Engelking and Lineberger, 1979
Engelking, P.C.; Lineberger, W.C.,
Laser photoelectron spectrometry of the negative ions of iron and iron carbonyls. Electron affinity determination for the series Fe(CO)n,n=0,1,2,3,4,
J. Am. Chem. Soc., 1979, 101, 5569. [all data]
Compton and Stockdale, 1976
Compton, R.N.; Stockdale, J.A.D.,
Formation of gas phase negative ions in Fe(CO)5 and Ni(CO)4,
Int. J. Mass Spectrom. Ion Phys., 1976, 22, 47. [all data]
Sunderlin and Squires, 1993
Sunderlin, L.S.; Squires, R.R.,
Energetics and Mechanism of the Thermal Decarboxylation of (CO)4FeCOOH- in the Gas Phase,
J. Am. Chem. Soc., 1993, 115, 1, 337, https://doi.org/10.1021/ja00054a048
. [all data]
Lane, Sallans, et al., 1985
Lane, K.R.; Sallans, L.; Squires, R.R.,
Anion affinities of transition metal carbonyls. A thermochemical correlation for iron tetracarbonyl acyl negative ions,
J. Am. Chem. Soc., 1985, 107, 5369. [all data]
Baev and Fedulova, 1983
Baev, A.K.; Fedulova, L.G.,
Russ. J. Phys. Chem., 1983, 57, 1159. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, References
- Symbols used in this document:
S°liquid,1 bar Entropy of liquid at standard conditions (1 bar) ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrG° Free energy of reaction 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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