Benzene, ethoxy-

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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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Δfgas-101.6 ± 1.2kJ/molCcbFenwick, Harrop, et al., 1975Author was aware that data differs from previously reported values; ALS
Δfgas-125.kJ/molCcbGray and Williams, 1959Private communication; ALS
Δfgas-108.4kJ/molN/ABadoche, 1941Value computed using ΔfHliquid° value of -159.4 kj/mol from Badoche, 1941 and ΔvapH° value of 51.0 kj/mol from Fenwick, Harrop, et al., 1975.; DRB

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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-152.6 ± 1.2kJ/molCcbFenwick, Harrop, et al., 1975Author was aware that data differs from previously reported values; ALS
Δfliquid-159.4kJ/molCcbBadoche, 1941Author's hf298-condensed=-41.22 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Δcliquid-4424.59kJ/molCcbFenwick, Harrop, et al., 1975Author was aware that data differs from previously reported values; Corresponding Δfliquid = -152.64 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-4417.84kJ/molCcbBadoche, 1941Author's hf298-condensed=-41.22 kcal/mol; Corresponding Δfliquid = -159.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
228.5298.15Fenwick, Harrop, et al., 1975, 2DH

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
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil443.4 ± 0.4KAVGN/AAverage of 11 out of 12 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus243.63KN/ADreisbach and Martin, 1949Uncertainty assigned by TRC = 0.05 K; TRC
Tfus243.68KN/AOlson, Hipsher, et al., 1947Uncertainty assigned by TRC = 0.3 K; TRC
Tfus243.48KN/ABoord, Greenlee, et al., 1945Uncertainty assigned by TRC = 0.3 K; TRC
Tfus242.95KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Tc647.0KN/AGuye and Mallet, 1902Uncertainty assigned by TRC = 2. K; TRC
Tc647.15KN/AGuye and Mallet, 1902, 2Uncertainty assigned by TRC = 2.5 K; accompanied by some decomposition; TRC
Quantity Value Units Method Reference Comment
Pc34.20barN/AGuye and Mallet, 1902Uncertainty assigned by TRC = 0.8106 bar; TRC
Pc34.3492barN/AGuye and Mallet, 1902, 2Uncertainty assigned by TRC = 1.0132 bar; TRC
Pc34.1465barN/AGuye and Mallet, 1902, 2Uncertainty assigned by TRC = 1.0132 bar; TRC
Quantity Value Units Method Reference Comment
Δvap51.04kJ/molN/AMajer and Svoboda, 1985 
Δvap50.7kJ/molN/AAmbrose, Ellender, et al., 1976Based on data from 390. to 454. K.; AC
Δvap51.04 ± 0.12kJ/molCFenwick, Harrop, et al., 1975Author was aware that data differs from previously reported values; ALS
Δvap51.0kJ/molN/AFenwick, Harrop, et al., 1975DRB
Δvap51.0 ± 0.1kJ/molCFenwick, Harrop, et al., 1975AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
333.20.01Weast and Grasselli, 1989BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
44.5405.AStephenson and Malanowski, 1987Based on data from 390. to 454. K. See also Ambrose, Ellender, et al., 1976.; AC
40.7443.N/AAmbrose, Ellender, et al., 1976Based on data from 390. to 454. K.; AC
44.0415.N/ACollerson, Counsell, et al., 1965Based on data from 400. to 454. K. See also Boublik, Fried, et al., 1984.; 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
390.58 to 453.84.14471507.267-78.793Collerson, Counsell, et al., 1965, 2

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

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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:
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 C8H10O+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
8.6EIWilliams, Cooks, et al., 1968RDSH
8.13 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
8.36PEFriege and Klessinger, 1979Vertical value; LLK
8.41PEDewar, Ernstbrunner, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H6O+10.03 ± 0.19C2H4EIBouchoux, 1978LLK
C6H6O+11.3C2H4EIWilliams, Cooks, et al., 1968RDSH
C6H6O+10.73C2H4EIGillis, Long, et al., 1968RDSH

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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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Mass spectrum
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Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

Due to licensing restrictions, this spectrum cannot be downloaded.

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 NIST Mass Spectrometry Data Center, 1992
NIST MS number 125421

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, 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.

Fenwick, Harrop, et al., 1975
Fenwick, J.O.; Harrop, D.; Head, A.J., Thermodynamic properties of organic oxygen compounds. 41. Enthalpies of formation of eight ethers, J. Chem. Thermodyn., 1975, 7, 943-954. [all data]

Gray and Williams, 1959
Gray, P.; Williams, A., Chemistry of free radicals containing oxygen. Part 3.- Thermochemistry and reactivity of the higher alkoxyl radicals RO·, Trans. Faraday Soc., 1959, 55, 760-777. [all data]

Badoche, 1941
Badoche, M., No 19. - Chaleurs de combustion du phenol, du-m-cresol et del leurs ethers; par M. Marius BADOCHE., Bull. Soc. Chim. Fr., 1941, 8, 212-220. [all data]

Fenwick, Harrop, et al., 1975, 2
Fenwick, J.O.; Harrop, D.; Head, A.J., Thermodynamic properties of organic oxygen compounds. 41. Enthalpies of formation of eight ethers, J. Chem. Thermodynam., 1975, 7, 944-954. [all data]

Dreisbach and Martin, 1949
Dreisbach, R.R.; Martin, R.A., Physical Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 2875-8. [all data]

Olson, Hipsher, et al., 1947
Olson, W.T.; Hipsher, H.F.; Buess, C.M.; Goodman, I.A.; Hart, I.; Lamneck, J.H.; Gibbons, L.C., The Synthesis and Purification of Ethers, J. Am. Chem. Soc., 1947, 69, 2451-4. [all data]

Boord, Greenlee, et al., 1945
Boord, C.E.; Greenlee, K.W.; Perilstein, W.L., , Am. Pet. Inst. Res. Proj. 45, Seventh Annu. Rep., Ohio State Univ., June 30, 1945. [all data]

Timmermans, 1921
Timmermans, J., The Freezing Points of Organic Substances IV. New Exp. Determinations, Bull. Soc. Chim. Belg., 1921, 30, 62. [all data]

Guye and Mallet, 1902
Guye, P.A.; Mallet, E., Critical Constant and Molecular Complexity of Several Organic Compds., C. R. Hebd. Seances Acad. Sci., 1902, 133, 168. [all data]

Guye and Mallet, 1902, 2
Guye, P.A.; Mallet, E., Measurement of Critical Constants, Arch. Sci. Phys. Nat., 1902, 13, 274-296. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Ambrose, Ellender, et al., 1976
Ambrose, D.; Ellender, J.H.; Sprake, C.H.S.; Townsend, R., Thermodynamic properties of organic oxygen compounds XLIII. Vapour pressures of some ethers, The Journal of Chemical Thermodynamics, 1976, 8, 2, 165-178, https://doi.org/10.1016/0021-9614(76)90090-2 . [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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]

Collerson, Counsell, et al., 1965
Collerson, R.R.; Counsell, J.F.; Handley, R.; Martin, J.F.; Sprake, C.H.S., 677. Thermodynamic properties of organic oxygen compounds. Part XV. Purification and vapour pressures of some ketones and ethers, J. Chem. Soc., 1965, 3697, https://doi.org/10.1039/jr9650003697 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Collerson, Counsell, et al., 1965, 2
Collerson, R.R.; Counsell, J.F.; Handley, R.; Martin, J.F.; Sprake, C.H.S., Thermodynamic Properties of Organic Oxygen Compounds. Part XV. Purification and Vapour Pressures of Some Ketones and Ethers, J. Chem. Soc., 1965, 3697-3700, https://doi.org/10.1039/jr9650003697 . [all data]

Williams, Cooks, et al., 1968
Williams, D.H.; Cooks, R.G.; Howe, I., Studies in mass spectrometry. XXXI. A comparison of reaction rates in common ions generated via fragmentation and direct ionization, J. Am. Chem. Soc., 1968, 90, 6759. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Friege and Klessinger, 1979
Friege, H.; Klessinger, M., Elektronenstruktur von Alkyl-aryl- und Alkyl-vinyl-ethern, Chem. Ber., 1979, 112, 1614. [all data]

Dewar, Ernstbrunner, et al., 1974
Dewar, P.S.; Ernstbrunner, E.; Gilmore, J.R.; Godfrey, M.; Mellor, J.M., Conformational analysis of alkyl aryl ethers and alkyl aryl sulphides by photoelectron spectroscopy, Tetrahedron, 1974, 30, 2455. [all data]

Bouchoux, 1978
Bouchoux, G., Ionisation et fragmentation en spectrometrie de masse, Org. Mass Spectrom., 1978, 13, 184. [all data]

Gillis, Long, et al., 1968
Gillis, R.G.; Long, G.J.; Moritz, A.G.; Occolowitz, J.L., Energetics of the electron-impact fragmentation of alkoxybenzenes and alkylthiobenzenes, Org. Mass Spectrom., 1968, 1, 527. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References