Benzenechromiumtricarbonyl
- Formula: C9H6CrO3
- Molecular weight: 214.1382
- IUPAC Standard InChIKey: WVSBQYMJNMJHIM-UHFFFAOYSA-N
- CAS Registry Number: 12082-08-5
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Chromium, (η6-benzene)tricarbonyl-; Chromium, (benzene)tricarbonyl-; η6-Benzenetricarbonylchromium; π-Benzenechromium tricarbonyl; π-Benzenetricarbonylchromium; (Benzene)tricarbonylchromium; Benchrotrene; Benzene-chromium carbonyl complex; Benzenechromotricarbonyl; Benzenetricarbonyl chromium(0); Tricarbonylbenzene chromium; Benzentrikarbonylchromium
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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 |
---|---|---|---|---|---|
ΔfH°gas | -350.3 ± 9.4 | kJ/mol | Review | Martinho 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 |
---|---|---|---|---|---|
ΔfH°solid | -441.5 ± 8.4 | kJ/mol | Review | Martinho Simões | MS |
Quantity | Value | Units | Method | Reference | Comment |
S°solid,1 bar | 267.4 | J/mol*K | N/A | Chhor, Pommier, et al., 1981 | DH |
Constant pressure heat capacity of solid
Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
238.1 | 298.15 | Chhor, Pommier, et al., 1981 | T = 5 to 300 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:
MS - José A. Martinho Simões
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔsubH° | 91.2 ± 4.2 | kJ/mol | HAL-HFC | Adedeji, Brown, et al., 1975 | MS |
ΔsubH° | 91.2 | kJ/mol | C | Adedeji, Lalage, et al., 1975 | AC |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
97.9 | 364. to 370. | TE | Cordes and Schreiner, 1959 | See also Connor, Skinner, et al., 1973.; AC |
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
(solution) +
(solution) = C15H22CrO2 (solution) +
(solution)
By formula: C9H6CrO3 (solution) + C7H16 (solution) = C15H22CrO2 (solution) + CO (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 137.2 ± 1.3 | kJ/mol | PAC | Burkey, 1990 | solvent: Heptane; The reaction enthalpy relies on 0.72 for the quantum yield of CO dissociation; MS |
C9H5CrO3- + =
By formula: C9H5CrO3- + H+ = C9H6CrO3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1554. ± 21. | kJ/mol | IMRB | Lane and Squires, 1985 | gas phase; B |
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 compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
7.28 | CTS | Kobayashi, Kobayashi, et al., 1973 | LLK |
6.7 ± 0.1 | EI | Gilbert, Leach, et al., 1973 | LLK |
7.0 ± 0.2 | EI | Gaivoronskii, Larin, et al., 1973 | LLK |
7.3 ± 0.1 | EI | Muller and Goser, 1969 | RDSH |
7.41 ± 0.06 | CTS | Huttner and Fischer, 1967 | RDSH |
7.42 ± 0.03 | PE | Guest, Hillier, et al., 1975 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C5H5Cr+ | 10.3 ± 0.1 | 3CO | EI | Gilbert, Leach, et al., 1973 | LLK |
C5H5Cr+ | 9.0 ± 0.2 | 3CO | EI | Gaivoronskii, Larin, et al., 1973 | LLK |
C6H6+ | 9.5 ± 0.1 | ? | EI | Gilbert, Leach, et al., 1973 | LLK |
C6H6Cr+ | 10.5 ± 0.2 | 3CO | EI | Muller and Goser, 1969 | RDSH |
C6H6Cr+ | 10.8 ± 0.2 | 3CO | EI | Pignataro and Lossing, 1967 | RDSH |
C7H6OCr+ | 7.9 ± 0.2 | 2CO | EI | Gaivoronskii, Larin, et al., 1973 | LLK |
C7H6OCr+ | 8.5 ± 0.1 | 2CO | EI | Muller and Goser, 1969 | RDSH |
C8H6O2Cr+ | 7.3 ± 0.1 | CO | EI | Gilbert, Leach, et al., 1973 | LLK |
C8H6O2Cr+ | 7.4 ± 0.2 | CO | EI | Gaivoronskii, Larin, et al., 1973 | LLK |
Cr+ | 13.5 ± 0.1 | C6H6+3CO | EI | Gilbert, Leach, et al., 1973 | LLK |
Cr+ | 12.2 ± 0.2 | C6H6+3CO | EI | Gaivoronskii, Larin, et al., 1973 | LLK |
Cr+ | 12.9 ± 0.2 | ? | EI | Muller and Goser, 1969 | RDSH |
De-protonation reactions
C9H5CrO3- + =
By formula: C9H5CrO3- + H+ = C9H6CrO3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1554. ± 21. | kJ/mol | IMRB | Lane and Squires, 1985 | gas phase; B |
Mass spectrum (electron ionization)
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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 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 | Chemical Concepts |
NIST MS number | 150975 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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]
Chhor, Pommier, et al., 1981
Chhor, K.; Pommier, C.; Berar, J.F.; Calvarin, G.,
Thermodynamic and x-ray studies on arene chromium carbonyls,
Mol. Cryst. Liq. Cryst., 1981, 71, 3-18. [all data]
Adedeji, Brown, et al., 1975
Adedeji, F.A.; Brown, D.L.S.; Connor, J.A.; Leung, M.; Paz-Andrade, I.M.; Skinner, H.A.,
J. Organometal. Chem., 1975, 97, 221. [all data]
Adedeji, Lalage, et al., 1975
Adedeji, Festus A.; Lalage, D.; Brown, S.; Connor, Joseph A.; Leung, May L.; Paz-Andrade, I. Maria; Skinner, Henry A.,
Thermochemistry of arene chromium tricarbonyls and the strenghts of arene-chromium bonds,
Journal of Organometallic Chemistry, 1975, 97, 2, 221-228, https://doi.org/10.1016/S0022-328X(00)89468-1
. [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]
Connor, Skinner, et al., 1973
Connor, J.A.; Skinner, H.A.; Virmani, Y.,
Microcalorimetric studies. Thermal decomposition and iodination of bis(benzene)chromium, bis(benzene)-chromium iodide, and some (arene)chromium tricarbonyls,
J. Chem. Soc., Faraday Trans. 1, 1973, 69, 0, 1218, https://doi.org/10.1039/f19736901218
. [all data]
Burkey, 1990
Burkey, T.J.,
J. Am. Chem. Soc., 1990, 112, 8329. [all data]
Lane and Squires, 1985
Lane, K.R.; Squires, R.R.,
Formation of HCr(CO)3- from the remarkable reaction of hydride ion with benzenechromium tricarbonyl,
J. Am. Chem. Soc., 1985, 107, 6403. [all data]
Kobayashi, Kobayashi, et al., 1973
Kobayashi, H.; Kobayashi, M.; Kaizu, Y.,
Molecular complexes of arenetricarbonylchromium,
Bull. Chem. Soc. Jpn., 1973, 46, 3109. [all data]
Gilbert, Leach, et al., 1973
Gilbert, J.R.; Leach, W.P.; Miller, J.R.,
Ionisation appearance potential measurements in arene chromium tricarbonyls,
J. Organomet. Chem., 1973, 49, 219. [all data]
Gaivoronskii, Larin, et al., 1973
Gaivoronskii, P.E.; Larin, N.V.; Artemov, A.N.; Shushunov, N.V.,
Study of arenechromium tricarbonyl complexes by mass spectrometry,
Bull. Acad. Sci. USSR, Div. Chem. Sci., 1973, 22, 2557, In original 2618. [all data]
Muller and Goser, 1969
Muller, J.; Goser, P.,
Massenspektroskopische Untersuchungen an substituierten Benzol-chromtricarbonyl- Komplexen,
Chem. Ber., 1969, 102, 3314. [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]
Guest, Hillier, et al., 1975
Guest, M.F.; Hillier, I.H.; Higginson, B.R.; Lloyd, D.R.,
The electronic structure of transition metal complexes containing organic ligands II. Low energy photoelectron spectra and ab initio SCF MO calculations of dibenzene chromium and benzene chromium tricarbonyl,
Mol. Phys., 1975, 29, 113. [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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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