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.

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:
LL - Sharon G. Lias and Joel F. Liebman
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)833.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity798.5kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
7.897 ± 0.025PIPECONorwood, Ali, et al., 1990LL
8.4 ± 0.2EIClements and Sale, 1976LLK
7.98 ± 0.01PIDistefano, 1970RDSH
8.00 ± 0.08PELloyd and Schlag, 1969RDSH
7.96 ± 0.02PILloyd and Schlag, 1969RDSH
7.95 ± 0.03PIVilesov and Kurbatov, 1961RDSH
8.6PEHarada, Ohno, et al., 1983Vertical value; LBLHLM
8.60PEHead, Nixon, et al., 1975Vertical value; LLK
8.6PEBaerends, Oudshoorn, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
FeC+23.6 ± 0.3?EIBidinosti and McIntyre, 1967RDSH
CFeO+12.404COPIPECOFieber-Erdmann, Holub-Krappe, et al., 1995LL
CFeO+12.677 ± 0.0524COPIPECONorwood, Ali, et al., 1990LL
COFe+14.0 ± 0.24COEIClements and Sale, 1976LLK
FeCO+11.5 ± 0.14COPIDistefano, 1970RDSH
FeCO+13.764COEIJunk and Svec, 1968RDSH
FeCO+13.39 ± 0.074COEIBidinosti and McIntyre, 1967RDSH
FeCO+12.9 ± 0.14COEIFoffani, Pignataro, et al., 1965RDSH
FeCO+14.0 ± 0.24COEIWinters and Kiser, 1964RDSH
C2Fe+29.9 ± 0.5?EIConard and Sridhar, 1978LLK
C2FeO+20.2 ± 0.5?EIConard and Sridhar, 1978LLK
C2FeO2+10.883COPIPECOFieber-Erdmann, Holub-Krappe, et al., 1995LL
C2FeO2+10.876 ± 0.0483COPIPECONorwood, Ali, et al., 1990LL
C2FeO2+11.0 ± 0.23COEIClements and Sale, 1976LLK
FeC2O2+10.7 ± 0.13COPIDistefano, 1970RDSH
FeC2O2+11.123COEIJunk and Svec, 1968RDSH
FeC2O2+11.27 ± 0.053COEIBidinosti and McIntyre, 1967RDSH
FeC2O2+10.92 ± 0.043COEIFoffani, Pignataro, et al., 1965RDSH
FeC2O2+11.8 ± 0.23COEIWinters and Kiser, 1964RDSH
C3O2Fe+18.2 ± 0.5?EIConard and Sridhar, 1978LLK
C3FeO3+9.692COPIPECOFieber-Erdmann, Holub-Krappe, et al., 1995LL
C3FeO3+9.763 ± 0.0382COPIPECONorwood, Ali, et al., 1990LL
C3FeO3+10.1 ± 0.22COEIClements and Sale, 1976LLK
FeC3O3+9.9 ± 0.12COPIDistefano, 1970RDSH
FeC3O3+10.042COEIJunk and Svec, 1968RDSH
FeC3O3+10.01 ± 0.042COEIBidinosti and McIntyre, 1967RDSH
FeC3O3+9.89 ± 0.052COEIFoffani, Pignataro, et al., 1965RDSH
FeC3O3+10.3 ± 0.32COEIWinters and Kiser, 1964RDSH
C4FeO4+8.86COPIPECOFieber-Erdmann, Holub-Krappe, et al., 1995LL
C4FeO4+8.670 ± 0.030COPIPECONorwood, Ali, et al., 1990LL
C4FeO4+9.3 ± 0.2COEIClements and Sale, 1976LLK
FeC4O4+8.8 ± 0.1COPIDistefano, 1970RDSH
FeC4O4+9.10COEIPignataro and Lossing, 1968RDSH
Fe+14.595COPIPECOFieber-Erdmann, Holub-Krappe, et al., 1995LL
Fe+14.383 ± 0.0675COPIPECONorwood, Ali, et al., 1990LL
Fe+16.2 ± 0.25COEIClements and Sale, 1976LLK
Fe+14.2 ± 0.15COPIDistefano, 1970RDSH
Fe+15.995COEIJunk and Svec, 1968RDSH
Fe+15.3 ± 0.15COEIBidinosti and McIntyre, 1967RDSH
Fe+14.7 ± 0.15COEIFoffani, Pignataro, et al., 1965RDSH
Fe+16.1 ± 0.25COEIWinters and Kiser, 1964RDSH
FeO+22.5 ± 0.5?EIConard and Sridhar, 1978LLK

References

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

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]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Norwood, Ali, et al., 1990
Norwood, K.; Ali, A.; Flesch, G.D.; Ng, C.Y., A photoelectron-photoion coincidence study of Fe(CO)5, J. Am. Chem. Soc., 1990, 112, 7502. [all data]

Clements and Sale, 1976
Clements, P.J.; Sale, F.R., A mass spectrometric study of nickel tetracarbonyl, iron pentacarbonyl and binary mixtures of these compounds, Metall. Trans. B:, 1976, 7, 171. [all data]

Distefano, 1970
Distefano, G., Photoionization study of Fe(CO)5 and Ni(CO)4, J. Res. NBS, 1970, 74A, 233. [all data]

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, Inorg. Chem., 1969, 8, 2544. [all data]

Vilesov and Kurbatov, 1961
Vilesov, F.I.; Kurbatov, B.L., Photoionization of esters and metal carbonyis in the gaseous phase, Dokl. Akad. Nauk SSSR, 1961, 140, 1364, In original 792. [all data]

Harada, Ohno, et al., 1983
Harada, Y.; Ohno, K.; Mutoh, H., Penning ionization electron spectroscopy of CO and Fe(CO)5. Study of electronic structure of Fe(CO)5 from electron distribution of individual molecular orbitals, J. Chem. Phys., 1983, 79, 3251. [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]

Baerends, Oudshoorn, et al., 1975
Baerends, E.J.; Oudshoorn, Ch.; Oskam, A., Photoelectron spectra and Xα calculations of iron pentacarbonyl and ethyleneiron tetracarbonyl, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 259. [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]

Fieber-Erdmann, Holub-Krappe, et al., 1995
Fieber-Erdmann, M.; Holub-Krappe, E.; Broker, G.; Dujardin, G.; Ding, A., Fragmentation psectroscopy of photoionized Fe(CO)5: a molecular model for a heterogeneous cluster, Int. J. Mass Spectrom. Ion Processes, 1995, 149/150, 513. [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, Z. Naturforsch., 1968, 23b, 1. [all data]

Foffani, Pignataro, et al., 1965
Foffani, A.; Pignataro, S.; Cantone, B.; Grasso, F., Mass spectra of metal hexacarbonyls, Z. Physik. Chem. (Frankfurt), 1965, 45, 79. [all data]

Winters and Kiser, 1964
Winters, R.E.; Kiser, R.W., A mass spectrometric investigation of nickel tetracarbonyl and iron pentacarbonyl, Inorg. Chem., 1964, 3, 699. [all data]

Conard and Sridhar, 1978
Conard, B.R.; Sridhar, R., Appearance potentials of ion fragments of iron pentacarbonyl, Can. J. Chem., 1978, 56, 2607. [all data]

Pignataro and Lossing, 1968
Pignataro, S.; Lossing, F.P., Thermal decomposition of organometallic compounds in the ion source of a mass spectrometer, J. Organometal. Chem., 1968, 11, 571. [all data]


Notes

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