Ferrocene

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Phase change data

Go To: Top, Gas phase ion energetics 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DH - Eugene S. Domalski and Elizabeth D. Hearing
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil519.KN/ABaev, Barkatin, et al., 1979Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Tfus447.0KN/ATomassetti, Curini, et al., 1981DH
Tfus446.KN/AMurray, Cavell, et al., 1980Uncertainty assigned by TRC = 0.5 K; TRC
Tfus451.3KN/ABaev, Barkatin, et al., 1979Crystal phase 1 phase; Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Δvap64.7 ± 0.4kJ/molEBNisel'son, Sokolova, et al., 1972Based on data from 519. to 604. K. See also Emel'yanenko, Verevkin, et al., 2007.; AC
Quantity Value Units Method Reference Comment
Δsub73. ± 4.kJ/molAVGN/AAverage of 23 out of 25 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
47.3471.AStephenson and Malanowski, 1987Based on data from 456. to 523. K. See also Dykyj, Svoboda, et al., 1999.; AC
49.8466.AStephenson and Malanowski, 1987Based on data from 451. to 523. K. See also Barkatin, Gaidym, et al., 1977.; AC
44.7561.EBNisel'son, Sokolova, et al., 1972Based on data from 519. to 604. K.; AC
47.3456.N/AKaplan, Kester, et al., 1952AC

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
73.2 ± 1.9301.MELousada, Pinto, et al., 2008Based on data from 298. to 304. K.; AC
72.6 ± 0.1313.CMonte, Santos, et al., 2006AC
73.1 ± 1.4333.DSCRojas-Aguilar, Orozco-Guareño, et al., 2001See also Emel'yanenko, Verevkin, et al., 2007.; AC
72.5 ± 1.0296.MEDa Silva and Monte, 1990Based on data from 292. to 300. K.; AC
72.1 ± 0.4294.METorres-Gómez, Barreiro-Rodríguez, et al., 1988Based on data from 278. to 309. K.; AC
64.6397.AStephenson and Malanowski, 1987Based on data from 348. to 446. K.; AC
70. ± 2.328. to 398.DSCMurray, Cavell, et al., 1980AC
84.0 ± 2.0385. to 455.DSCBeech and Lintonbon, 1971AC
83.3323. to 367.MECordes and Schreiner, 1959AC
70.5406.N/AKaplan, Kester, et al., 1952Based on data from 357. to 455. K.; AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Method Reference Comment
17.8448.5DSCLousada, Pinto, et al., 2008AC
17.49447.6DSCDa«807»browski, Misterkiewicz, et al., 2001AC
17.78448.2N/AOgasahara, Sorai, et al., 1981See also Jons and Gjaldbaek, 1969.; AC

Enthalpy of phase transition

ΔHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.900163.9crystaline, IIIcrystaline, IIOgasahara, Sorai, et al., 1981Lambda transition with a subsidiary Cp maximum at 169 K between metastable LT and undercooled HT phases.; DH
4.145242.crystaline, IIcrystaline, IOgasahara, Sorai, et al., 1981Phase transition between stable LT and stable HT phases.; DH
0.853164.crystaline, IIcrystaline, IPommier and Azokpota, 1976DH
0.854169.crystaline, IIcrystaline, IEdwards, Kington, et al., 1960Lambda transtion at 163.9 K with a secondary transition at 169 K. Data given for overall transition.; DH

Entropy of phase transition

ΔStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
5.5163.9crystaline, IIIcrystaline, IIOgasahara, Sorai, et al., 1981Lambda; DH
17.13242.crystaline, IIcrystaline, IOgasahara, Sorai, et al., 1981Phase; DH
5.31164.crystaline, IIcrystaline, IPommier and Azokpota, 1976DH
5.31169.crystaline, IIcrystaline, IEdwards, Kington, et al., 1960Lambda; DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Gas phase ion energetics data

Go To: Top, Phase change data, References, Notes

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
L - 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

View reactions leading to C10H10Fe+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)6.71 ± 0.08eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)863.6kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity841.3kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
6.82EQRyan, Eyler, et al., 1992T = 350K; LL
6.61 ± 0.08PIBarfuss, Emrich, et al., 1990LL
6.9 ± 0.2EIBarfuss, Grade, et al., 1987LBLHLM
6.6PEGleiter, Bohm, et al., 1984LBLHLM
6.747 ± 0.009PIBar, Heinis, et al., 1982LBLHLM
6.9 ± 0.1EIBegun and Compton, 1973LLK
6.72PERabalais, Werme, et al., 1972LLK
6.75 ± 0.25EIFlesch, Junk, et al., 1972LLK
6.78 ± 0.05PIAdamchuk, Dmitriev, et al., 1972LLK
6.9 ± 0.1EIPuttemans and Hanson, 1971LLK
7.2 ± 0.1EIMuller and D'Or, 1967RDSH
6.97CTSHuttner and Fischer, 1967RDSH
6.99EIFoffani, Pignataro, et al., 1967RDSH
6.9PEGleiter, Bohm, et al., 1984Vertical value; LBLHLM
6.86PECauletti, Green, et al., 1980Vertical value; LLK
6.90PESymon and Waddington, 1975Vertical value; LLK
6.88PEEvans, Green, et al., 1974Vertical value; LLK
6.88PEEvans, Green, et al., 1972Vertical value; LLK
7.10PEPuttemans and Hanson, 1971Vertical value; LLK
~7.0PEEvans, Orchard, et al., 1971Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3Fe+17.5 ± 0.3?PIBarfuss, Emrich, et al., 1990LL
C3H3Fe+18.06 ± 0.10?EIFlesch, Junk, et al., 1972LLK
C3H3Fe+17.8 ± 0.2?EIPuttemans and Hanson, 1971LLK
C3H3Fe+18.9 ± 0.1?EIMuller and D'Or, 1967RDSH
C5H5Fe+13.3 ± 0.1C5H5PIBarfuss, Emrich, et al., 1990LL
C5H5Fe+12.7 ± 0.3C5H5EIBarfuss, Grade, et al., 1987LBLHLM
C5H5Fe+13.162 ± 0.035C5H5PIBar, Heinis, et al., 1982LBLHLM
C5H5Fe+13.9 ± 0.2C5H5EIBegun and Compton, 1973LLK
C5H5Fe+12.95 ± 0.15C5H5EIPuttemans and Hanson, 1971LLK
C5H5Fe+13. ± 1.?EIPignataro and Lossing, 1967RDSH
C5H5Fe+13.8 ± 0.1?EIMuller and D'Or, 1967RDSH
C8H8Fe+13.2 ± 0.1C2H2PIBarfuss, Emrich, et al., 1990LL
C8H8Fe+13.3 ± 0.1?EIMuller and D'Or, 1967RDSH
C10H10+13.5 ± 0.1FePIBarfuss, Emrich, et al., 1990LL
C10H10+13.96 ± 0.10FeEIFlesch, Junk, et al., 1972LLK
Fe+14.3 ± 0.22C5H5PIBarfuss, Emrich, et al., 1990LL
Fe+14.7 ± 0.32C5H5EIBarfuss, Grade, et al., 1987LBLHLM
Fe+13.506 ± 0.0372C5H5PIBar, Heinis, et al., 1982LBLHLM
Fe+12.0 ± 1.52C5H5EIBegun and Compton, 1973LLK
Fe+14.00 ± 0.252C5H5EIFlesch, Junk, et al., 1972LLK
Fe+14.10 ± 0.152C5H5EIPuttemans and Hanson, 1971LLK
Fe+14.4 ± 0.5?EIMuller and D'Or, 1967RDSH

References

Go To: Top, 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.

Baev, Barkatin, et al., 1979
Baev, A.K.; Barkatin, A.A.; Gubin, S.P.; Dyagileva, S.P., Thermodynamics of phase transitions and vapor state of some compounds of elements with incomplete d-shells in Vses. Konf. po Kalorimetrii i Khim. Termodinamike, 8th, Ivanovo, p 386-389, 1979. [all data]

Tomassetti, Curini, et al., 1981
Tomassetti, M.; Curini, R.; D'Ascenzo, G.; Ortaggi, G., Heat capacities of ferrocene, acetyl-, 1,1'-diacetyl-, benzoyl-, and 1,1'-dibenzoylferrocene by DSC, Thermochim. Acta, 1981, 48, 333-341. [all data]

Murray, Cavell, et al., 1980
Murray, J.P.; Cavell, K.J.; Hill, J.O., A DSC study of benzoic acid: a suggested calibrant compound, Thermochimica Acta, 1980, 36, 1, 97-101, https://doi.org/10.1016/0040-6031(80)80114-6 . [all data]

Nisel'son, Sokolova, et al., 1972
Nisel'son, L.A.; Sokolova, T.D.; Nikolaev, R.K., Vestn. Mosk. Univ., Ser. 2: Khim., 1972, 13, 4, 432. [all data]

Emel'yanenko, Verevkin, et al., 2007
Emel'yanenko, Vladimir N.; Verevkin, Sergey P.; Krol, Olesya V.; Varushchenko, Raisa M.; Chelovskaya, Nelly V., Vapour pressures and enthalpies of vaporization of a series of the ferrocene derivatives, The Journal of Chemical Thermodynamics, 2007, 39, 4, 594-601, https://doi.org/10.1016/j.jct.2006.09.001 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]

Barkatin, Gaidym, et al., 1977
Barkatin, A.A.; Gaidym, I.L.; Baev, A.K., Khim. Khim. Technol. (USSR), 1977, 12, 44. [all data]

Kaplan, Kester, et al., 1952
Kaplan, Louis; Kester, William L.; Katz, Joseph J., Some Properties of Iron Biscyclopentadienyl, J. Am. Chem. Soc., 1952, 74, 21, 5531-5532, https://doi.org/10.1021/ja01141a518 . [all data]

Lousada, Pinto, et al., 2008
Lousada, Cláudio M.; Pinto, Susana S.; Canongia Lopes, José N.; Minas da Piedade, M. Fátima; Diogo, Hermínio P.; Minas da Piedade, Manuel E., Experimental and Molecular Dynamics Simulation Study of the Sublimation and Vaporization Energetics of Iron Metalocenes. Crystal Structures of Fe(η 5 -C 5 H 4 CH 3 ) 2 and Fe[(η 5 -(C 5 H 5 )(η 5 -C 5 H 4 CHO)], J. Phys. Chem. A, 2008, 112, 13, 2977-2987, https://doi.org/10.1021/jp7107818 . [all data]

Monte, Santos, et al., 2006
Monte, Manuel J.S.; Santos, Luís M.N.B.F.; Fulem, Michal; Fonseca, José M.S.; Sousa, Carlos A.D., New Static Apparatus and Vapor Pressure of Reference Materials: Naphthalene, Benzoic Acid, Benzophenone, and Ferrocene, J. Chem. Eng. Data, 2006, 51, 2, 757-766, https://doi.org/10.1021/je050502y . [all data]

Rojas-Aguilar, Orozco-Guareño, et al., 2001
Rojas-Aguilar, Aarón; Orozco-Guareño, Eulogio; Martínez-Herrera, Melchor, An experimental system for measurement of enthalpies of sublimation by d.s.c., The Journal of Chemical Thermodynamics, 2001, 33, 10, 1405-1418, https://doi.org/10.1006/jcht.2001.0857 . [all data]

Da Silva and Monte, 1990
Da Silva, Manuel A.V. Ribeiro; Monte, Manuel J.S., The construction, testing and use of a new knudsen effusion apparatus, Thermochimica Acta, 1990, 171, 169-183, https://doi.org/10.1016/0040-6031(90)87017-7 . [all data]

Torres-Gómez, Barreiro-Rodríguez, et al., 1988
Torres-Gómez, Luis Alfonso; Barreiro-Rodríguez, Guadalupe; Méndez-Ruíz, Francisco, Vapour pressures and enthalpies of sublimation of ferrocene, cobaltocene and nickelocene, Thermochimica Acta, 1988, 124, 179-183, https://doi.org/10.1016/0040-6031(88)87020-5 . [all data]

Beech and Lintonbon, 1971
Beech, Graham; Lintonbon, Roger M., The measurement of sublimation enthalpies by differential scanning calorimetry, Thermochimica Acta, 1971, 2, 1, 86-88, https://doi.org/10.1016/0040-6031(71)85027-X . [all data]

Cordes and Schreiner, 1959
Cordes, J.F.; Schreiner, S., Dampfdruckmessungen bei einigen Aromatenkomplexen, Z. Anorg. Allg. Chem., 1959, 299, 1-2, 87-91, https://doi.org/10.1002/zaac.19592990111 . [all data]

Da«807»browski, Misterkiewicz, et al., 2001
Da«807»browski, Marek; Misterkiewicz, Boguslaw; Sporzynski, Andrzej, Solubilities of Substituted Ferrocenes in Organic Solvents, J. Chem. Eng. Data, 2001, 46, 6, 1627-1631, https://doi.org/10.1021/je010197q . [all data]

Ogasahara, Sorai, et al., 1981
Ogasahara, K.; Sorai, M.; Suga, H., Thermodynamic properties of ferrocene crystal, Mol. Cryst. Liq. Cryst., 1981, 71, 189-211. [all data]

Jons and Gjaldbaek, 1969
Jons, O.; Gjaldbaek, JC., Dan. Tidsskr. Farm., 1969, 43, 7, 151. [all data]

Pommier and Azokpota, 1976
Pommier, C.; Azokpota, C., Study of phase transitions in metallocenes by determining specific heat curves, J. Calorim. Anal. Therm. [C.R.], 1976, 3-6, 1-8. [all data]

Edwards, Kington, et al., 1960
Edwards, J.W.; Kington, G.L.; Mason, R., The thermodynamic properties of ferrocene. Part 1. The low-temperature transition in ferrocene crystals, Trans. Faraday Soc., 1960, 56, 660-669. [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]

Ryan, Eyler, et al., 1992
Ryan, M.F.; Eyler, J.R.; Richardson, D.E., Adiabatic ionization energies, bond disruption enthalpies, and solvation free energies for gas-phase metallocenes and metallocenium ions, J. Am. Chem. Soc., 1992, 114, 8611. [all data]

Barfuss, Emrich, et al., 1990
Barfuss, S.; Emrich, R.-H.; Hirschwald, W.; Dowben, P.A.; Boag, N.M., A mass spectrometric investigation of chloro-, bromo- and methyl-ferrocenes by electron and photon impact ionisation, J. Org. Chem., 1990, 391, 209. [all data]

Barfuss, Grade, et al., 1987
Barfuss, S.; Grade, M.; Hirschwald, W.; Rosinger, W., The stability and decomposition of gaseous chloroferrocenes, J. Vac. Sci. Technol. A:, 1987, 5, 1451. [all data]

Gleiter, Bohm, et al., 1984
Gleiter, R.; Bohm, M.C.; Ernst, R.D., The He(I) photoelectron spectrum of bis(pentadienyl)-iron: A comparison with the ferrocene spectrum, J. Electron Spectrosc. Relat. Phenom., 1984, 33, 269. [all data]

Bar, Heinis, et al., 1982
Bar, R.; Heinis, T.; Nager, C.; Jungen, M., Photoionization of ferrocene, Chem. Phys. Lett., 1982, 91, 440. [all data]

Begun and Compton, 1973
Begun, G.M.; Compton, R.N., Electron impact ionization studies of ferrocene, cobaltocene, nickelocene, and magnesocene, J. Chem. Phys., 1973, 58, 2271. [all data]

Rabalais, Werme, et al., 1972
Rabalais, J.W.; Werme, L.O.; Bergmark, T.; Karlsson, L.; Hussain, M.; Siegbahn, K., Electron spectroscopy of open-shell systems: spectra of Ni(C5H5)2, Fe(C5H5)2, Mn(C5H5)2, and Cr(C5H5)Å2, J. Chem. Phys., 1972, 57, 1185. [all data]

Flesch, Junk, et al., 1972
Flesch, G.D.; Junk, G.A.; Svec, H.J., Ionization efficiency data and fragmentation mechanisms for ferrocene, nickelocene, and ruthenocene, J. Chem. Soc. Dalton Trans., 1972, 1102. [all data]

Adamchuk, Dmitriev, et al., 1972
Adamchuk, V.K.; Dmitriev, A.B.; Prudnikova, G.V.; Sorokin, L.S., Photoionization of low-volatility molecules in a Geiger counter, Opt. Spectrosc., 1972, 33, 191, In original 358. [all data]

Puttemans and Hanson, 1971
Puttemans, J.-P.; Hanson, A., Etude energetique du ferrocene et du cobaltocene par impact electronique. Enthalpie de formation du radical cyclopentadienyle, Ing. Chim. (Brussels), 1971, 53, 17. [all data]

Muller and D'Or, 1967
Muller, J.; D'Or, L., Massenspektrometrische Untersuchungen an Dicyclopentadienylkomplexen von Ubergangsmetallen, J.Organometal. Chem., 1967, 10, 313. [all data]

Huttner and Fischer, 1967
Huttner, G.; Fischer, E.O., Uber Aromatenkomplexe von Metallen. XCVIII. Spectroskopische Untersuchungen an Charge-Transfer-Komplexen von Aromaten-Chrom Tricarbonylen mit 1,3,5-Trinitrobenzol, J. Organometal. Chem., 1967, 8, 299. [all data]

Foffani, Pignataro, et al., 1967
Foffani, A.; Pignataro, S.; Distefano, G.; Innorta, G., Influence of the ligand donor ability on the ionization potentials and fragmentation patterns of transition metal nitrosyl complexes, J. Organometal. Chem., 1967, 7, 473. [all data]

Cauletti, Green, et al., 1980
Cauletti, C.; Green, J.C.; Kelly, M.R.; Powell, P.; Van Tilborg, J., Photoelectron spectra of metallocenes, J. Electron Spectrosc. Relat. Phenom., 1980, 19, 327. [all data]

Symon and Waddington, 1975
Symon, D.A.; Waddington, T.C., Valence-band photoelectron spectra of some dicarbonyl(η-cyclopentadienyl)(ligand)iron compounds and tetrakis [carbonyl(η-cyclopentadienyl)iron(1)], J. Chem. Soc. Dalton Trans., 1975, 2140. [all data]

Evans, Green, et al., 1974
Evans, S.; Green, M.L.H.; Jewitt, B.; King, G.H.; Orchard, A.F., Electronic structures of metal complexes containing the π-cyclopentadienyl and related ligands Part 2. He I photoelectron spectra of the open-shell metallocenes, J. Chem. Soc. Faraday Trans. 2, 1974, 70, 356. [all data]

Evans, Green, et al., 1972
Evans, S.; Green, M.L.H.; Jewitt, B.; Orchard, A.F.; Pygall, C.F., Electronic structure of metal complexes containing π-cyclopentadienyl and related ligands, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1847. [all data]

Evans, Orchard, et al., 1971
Evans, S.; Orchard, A.F.; Turner, D.W., A simple, medium resolution helium(I) photoelectron spectrometer, Int. J. Mass Spectrom. Ion Phys., 1971, 7, 261. [all data]

Pignataro and Lossing, 1967
Pignataro, S.; Lossing, F.P., Mass spectra and ionization potentials of C6H6CrC6H6 and C6H6Cr(CO)3, J. Organometal. Chem., 1967, 10, 531. [all data]


Notes

Go To: Top, Phase change data, Gas phase ion energetics data, References