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Ferrocene

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: José A. Martinho Simões

Quantity Value Units Method Reference Comment
Deltafgas242.4 ± 2.5kJ/molReviewMartinho Simões 
Deltafgas214.8 ± 5.3kJ/molReviewMartinho Simões 
Deltafgas228.6 ± 4.6kJ/molReviewMartinho Simões 
Deltafgas231.7 ± 4.1kJ/molReviewMartinho Simões 

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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafsolid168.7 ± 2.3kJ/molReviewMartinho SimõesMS
Deltafsolid141.1 ± 5.2kJ/molReviewMartinho SimõesMS
Deltafsolid154.9 ± 4.5kJ/molReviewMartinho SimõesMS
Deltafsolid158. ± 4.kJ/molCC-SBChipperfield, Sneyd, et al., 1979Value corrected based on a set of ancillary data by J.A. Martinho Simões; MS
Quantity Value Units Method Reference Comment
Deltacsolid-5891.5 ± 4.2kJ/molCC-SBTel'noi and Rabinovich, 1977MS
Deltacsolid-5905.3 ± 1.7kJ/molCC-SBTel'noi, Kirynov, et al., 1975Please also see Pedley and Rylance, 1977.; MS
Deltacsolid-5877.7 ± 5.0kJ/molCC-SBCotton and Wilkinson, 1952Please also see Cox and Pilcher, 1970.; MS
Quantity Value Units Method Reference Comment
solid,1 bar211.85J/mol*KN/AOgasahara, Sorai, et al., 1981DH
solid,1 bar216.2J/mol*KN/AEdwards and Kington, 1962DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
189.56298.15Ogasahara, Sorai, et al., 1981T = 13 to 300 K.; DH
192.5298.Tomassetti, Curini, et al., 1981T = 293 to 393 K. Equation given.; DH
131.200.Azokpota, Calvarin, et al., 1976T = 120 to 200 K.; DH
195.9298.16Edwards and Kington, 1962T = 0 to 300 K. Debye function used to evaluate heat capacity between 0 and 17 K.; DH

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:
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
Deltavap64.7 ± 0.4kJ/molEBNisel'son, Sokolova, et al., 1972Based on data from 519. - 604. K. See also Emel'yanenko, Verevkin, et al., 2007.; AC
Quantity Value Units Method Reference Comment
Deltasub73. ± 4.kJ/molAVGN/AAverage of 23 out of 25 values; Individual data points

Enthalpy of vaporization

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

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
73.2 ± 1.9301.MELousada, Pinto, et al., 2008Based on data from 298. - 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. - 300. K.; AC
72.1 ± 0.4294.METorres-Gómez, Barreiro-Rodríguez, et al., 1988Based on data from 278. - 309. K.; AC
64.6397.AStephenson and Malanowski, 1987Based on data from 348. - 446. K.; AC
70. ± 2.328. - 398.DSCMurray, Cavell, et al., 1980AC
84.0 ± 2.0385. - 455.DSCBeech and Lintonbon, 1971AC
83.3323. - 367.MECordes and Schreiner, 1959AC
70.5406.N/AKaplan, Kester, et al., 1952Based on data from 357. - 455. K.; AC

Enthalpy of fusion

DeltafusH (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

DeltaHtrs (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

DeltaStrs (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:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
MS - José A. Martinho Simões

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

C10H10Fe+ + Ferrocene = (C10H10Fe+ bullet Ferrocene)

By formula: C10H10Fe+ + C10H10Fe = (C10H10Fe+ bullet C10H10Fe)

Quantity Value Units Method Reference Comment
Deltar50.kJ/molPHPMSMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, «DELTA»rH<, DG<; M
Quantity Value Units Method Reference Comment
Deltar84.J/mol*KN/AMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, «DELTA»rH<, DG<; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
29.253.PHPMSMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, «DELTA»rH<, DG<; M

C30H28Fe2Ti (cr) + 2(Hydrogen chloride bullet 4.40Water) (solution) = 2Ferrocene (cr) + Titanocene dichloride (cr)

By formula: C30H28Fe2Ti (cr) + 2(HCl bullet 4.40H2O) (solution) = 2C10H10Fe (cr) + C10H10Cl2Ti (cr)

Quantity Value Units Method Reference Comment
Deltar-253.5 ± 4.5kJ/molRSCDias, Salema, et al., 1982Please also see Calhorda, Dias, et al., 1987.; MS

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction 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 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 Japan AIST/NIMC Database- Spectrum MS-IW-3959
NIST MS number 232238

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Chipperfield, Sneyd, et al., 1979
Chipperfield, J.R.; Sneyd, J.C.R.; Webster, D.E., J. Organometal. Chem., 1979, 178, 177. [all data]

Tel'noi and Rabinovich, 1977
Tel'noi, V.I.; Rabinovich, I.B., Russ. Chem. Rev., 1977, 46, 689. [all data]

Tel'noi, Kirynov, et al., 1975
Tel'noi, V.I.; Kirynov, K.V.; Ermolaev, V.I.; Rabinovich, I.B., Dokl. Akad. Nauk SSSR, 1975, 220, 1088. [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]

Cotton and Wilkinson, 1952
Cotton, F.A.; Wilkinson, G., J. Am. Chem. Soc., 1952, 74, 5764. [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]

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]

Edwards and Kington, 1962
Edwards, J.W.; Kington, G.L., Thermodynamic properties of ferrocene. Part 3. Thermodynamic functions from 0 to 300°K, Trans. Faraday Soc., 1962, 58, 1334-1340. [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]

Azokpota, Calvarin, et al., 1976
Azokpota, C.; Calvarin, G.; Pommier, C., Heat capacity of molecular compounds with order-disorder transition: nickelocene, Ni(C5H5)2, and ferrocene, Fe(C5H5)2, J. Chem. Thermodynam., 1976, 8, 283-287. [all data]

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]

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(«eta» 5 -C 5 H 4 CH 3 ) 2 and Fe[(«eta» 5 -(C 5 H 5 )(«eta» 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]

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]

Meot-Ner (Mautner), 1989
Meot-Ner (Mautner), M., Ion DChemistry of Ferrocene. Thermochemistry of Ionization and Protonation and Solvent Clustering. Slow and Entropy - Driven Proton - Transfer Kinetics, J. Am. Chem. Soc., 1989, 111, 8, 2830, https://doi.org/10.1021/ja00190a014 . [all data]

Dias, Salema, et al., 1982
Dias, A.R.; Salema, M.S.; Martinho Simões, J.A., Organometallics, 1982, 1, 971. [all data]

Calhorda, Dias, et al., 1987
Calhorda, M.J.; Dias, A.R.; Minas da Piedade M.E.; Salema, M.S.; Martinho Simões J.A., Organometallics, 1987, 6, 734. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References