Iron pentacarbonyl


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 as indicated in comments:
MS - José A. Martinho Simões

Quantity Value Units Method Reference Comment
Δfgas-727.85kJ/molReviewChase, 1998Data last reviewed in March, 1978
Δfgas-723.9 ± 6.7kJ/molReviewMartinho SimõesMS
Quantity Value Units Method Reference Comment
gas,1 bar439.29J/mol*KReviewChase, 1998Data last reviewed in March, 1978

Gas 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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 700. to 1500.1500. to 6000.
A 159.1390252.9650
B 128.15802.567381
C -65.53340-0.380698
D 12.302400.024066
E -1.878761-26.02530
F -786.7370-860.0320
G 585.9010671.4010
H -727.8490-727.8490
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in March, 1978 Data last reviewed in March, 1978

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
Δfliquid-766.09kJ/molReviewChase, 1998Data last reviewed in March, 1978
Δfliquid-764.1 ± 6.7kJ/molReviewMartinho SimõesMS
Quantity Value Units Method Reference Comment
Δcliquid-1614.6 ± 6.3kJ/molCC-SBCotton, Fischer, et al., 1959Please also see Pedley and Rylance, 1977 and Cox and Pilcher, 1970.; MS
Quantity Value Units Method Reference Comment
liquid,1 bar337.08J/mol*KReviewChase, 1998Data 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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. to 700.
A 233.7852
B 0.000014
C -0.000022
D 0.000012
E 6.567542×10-8
F -835.7958
G 619.9977
H -766.0904
ReferenceChase, 1998
Comment Data last reviewed in March, 1978

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
MS - José A. Martinho Simões
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil376.KN/APCR Inc., 1990BS
Quantity Value Units Method Reference Comment
Δvap40.2 ± 0.8kJ/molCC-SBLeadbetter and Spice, 1959MS
Δvap38.1 ± 0.4kJ/molN/ALeadbetter and Spice, 1959, 2AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Reference Comment
40.1 ± 0.5279.Gilbert and Sulzmann, 1974Based on data from 254. to 304. K.; AC
39.0309.Valerga, 1970Based on data from 266. to 353. K.; AC
37.6281.Stull, 1947Based on data from 266. to 378. 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
254. to 304.3.897631258.218-61.563Gilbert and Sulzmann, 1974, 2Coefficents calculated by NIST from author's data.
266.7 to 378.5.189431960.896-0.228Stull, 1947Coefficents calculated by NIST from author's data.

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 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

Iron pentacarbonyl (g) = C4FeO4 (g) + Carbon monoxide (g)

By formula: C5FeO5 (g) = C4FeO4 (g) + CO (g)

Quantity Value Units Method Reference Comment
Δr174. ± 13.kJ/molLPHPLewis, Golden, et al., 1984Please also see Smith and Laine, 1981. Temperature range: 670-780 K. The reaction enthalpy at 298 K relies on an activation energy of 167.4 kJ/mol and assumes a negligible activation barrier for product recombination. The enthalpy of formation relies on -723.9 ± 6.7 kJ/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: 7.1 kJ/mol Miller and Grant, 1985 and 16.7 kJ/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
Δr232. ± 48.kJ/molN/AEngelking and Lineberger, 1979Please also see Compton and Stockdale, 1976. Method: LPS and collision with low energy electrons.; MS

HO- + Iron pentacarbonyl = (HO- • Iron pentacarbonyl)

By formula: HO- + C5FeO5 = (HO- • C5FeO5)

Quantity Value Units Method Reference Comment
Δr254. ± 14.kJ/molIMRESunderlin and Squires, 1993gas phase; HO- transfer equilibrium to SO2. Structure thought ot be (CO)4Fe-CO2H; B
Δr237. ± 17.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr196. ± 17.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B

C9FeNiO9 (g) = Nickel tetracarbonyl (g) + Iron pentacarbonyl (g)

By formula: C9FeNiO9 (g) = C4NiO4 (g) + C5FeO5 (g)

Quantity Value Units Method Reference Comment
Δr37.7kJ/molEqGBaev and Fedulova, 1983Temperature range: 293-313 K; MS

Fluorine anion + Iron pentacarbonyl = (Fluorine anion • Iron pentacarbonyl)

By formula: F- + C5FeO5 = (F- • C5FeO5)

Quantity Value Units Method Reference Comment
Δr171. ± 8.4kJ/molIMRELane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr144. ± 8.4kJ/molIMRELane, Sallans, et al., 1985gas phase; B

Chlorine anion + Iron pentacarbonyl = (Chlorine anion • Iron pentacarbonyl)

By formula: Cl- + C5FeO5 = (Cl- • C5FeO5)

Quantity Value Units Method Reference Comment
Δr58. ± 13.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr33. ± 13.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B

C8H7O2- + Iron pentacarbonyl = (C8H7O2- • Iron pentacarbonyl)

By formula: C8H7O2- + C5FeO5 = (C8H7O2- • C5FeO5)

Quantity Value Units Method Reference Comment
Δr188. ± 25.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Δr149. ± 25.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B

Hydrogen anion + Iron pentacarbonyl = (Hydrogen anion • Iron pentacarbonyl)

By formula: H- + C5FeO5 = (H- • C5FeO5)

Quantity Value Units Method Reference Comment
Δr235. ± 13.kJ/molIMRBLane, Sallans, et al., 1985gas phase; B

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]

Leadbetter and Spice, 1959
Leadbetter, A.J.; Spice, J.E., Can. J. Chem., 1959, 37, 1923. [all data]

Leadbetter and Spice, 1959, 2
Leadbetter, A.J.; Spice, J.E., THE THIRD LAW ENTROPY AND STRUCTURE OF IRON PENTACARBONYL, Can. J. Chem., 1959, 37, 11, 1923-1929, https://doi.org/10.1139/v59-281 . [all data]

Gilbert and Sulzmann, 1974
Gilbert, A.G.; Sulzmann, K.G.P., The Vapor Pressure of Iron Pentacarbonyl, J. Electrochem. Soc., 1974, 121, 6, 832-637, https://doi.org/10.1149/1.2401930 . [all data]

Valerga, 1970
Valerga, Antone J., Entropy and Related Thermodynamic Properties of Tetramethylgermane, J. Chem. Phys., 1970, 52, 9, 4545, https://doi.org/10.1063/1.1673681 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Gilbert and Sulzmann, 1974, 2
Gilbert, A.G.; Sulzmann, K.G.P., The Vapor Pressure of Iron Pentacarbonyl, J. Electrochem. Soc., 1974, 121, 6, 832-834, https://doi.org/10.1149/1.2401930 . [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

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