Phenol, 3-ethyl-

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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-146.2 ± 1.7kJ/molCcbBiddiscombe, Handley, et al., 1963 

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
BS - Robert L. Brown and Stephen E. Stein
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil489. ± 10.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus269.1 ± 0.3KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Tc716.45KN/AAmbrose, 1963Uncertainty assigned by TRC = 0.15 K; TRC
Quantity Value Units Method Reference Comment
Δvap68.2 ± 0.1kJ/molVBiddiscombe, Handley, et al., 1963ALS
Δvap68.1kJ/molN/ABiddiscombe, Handley, et al., 1963DRB

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
382.20.020Aldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
53.1460.A,GS,EBStephenson and Malanowski, 1987Based on data from 445. to 503. K. See also Biddiscombe, Handley, et al., 1963, 2.; AC
68.1292.A,GS,EBStephenson and Malanowski, 1987Based on data from 277. to 323. K. See also Biddiscombe, Handley, et al., 1963, 2.; AC
58.3348.N/AStage, Müller, et al., 1953Based on data from 334. to 501. K.; AC
56.5373.N/AStage, Müller, et al., 1953Based on data from 334. to 501. K.; AC
55.2398.N/AStage, Müller, et al., 1953Based on data from 334. to 501. K.; AC
53.7423.N/AStage, Müller, et al., 1953Based on data from 334. to 501. K.; AC
48.8473.N/AStage, Müller, et al., 1953Based on data from 334. to 501. 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
445.22 to 502.744.163971570.423-113.901Biddiscombe, Handley, et al., 1963Coefficents calculated by NIST from author's data.
370.3 to 491.42.78216849.051-189.088von Terres, Gebert, et al., 1955Coefficents calculated by NIST from author's data.

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:
B - John E. Bartmess
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C8H10O+ (ion structure unspecified)

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C7H7O+10.8 ± 0.1CH3EITait, Shannon, et al., 1962RDSH

De-protonation reactions

C8H9O- + Hydrogen cation = Phenol, 3-ethyl-

By formula: C8H9O- + H+ = C8H10O

Quantity Value Units Method Reference Comment
Δr1461. ± 8.8kJ/molG+TSFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr1433. ± 8.4kJ/molIMREFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale; B

References

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

Biddiscombe, Handley, et al., 1963
Biddiscombe, D.P.; Handley, R.; Harrop, D.; Head, A.J.; Lewis, G.B.; Martin, J.F.; Sprake, C.H.S., Thermodynamic properties of organic oxygen compounds. Part XIII. Preparation and physical properties of pure ethylphenols, J. Chem. Soc., 1963, 5764-5768. [all data]

Ambrose, 1963
Ambrose, D., Critical Temperatures of Some Phenols and Other Organic Compounds, Trans. Faraday Soc., 1963, 59, 1988. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 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]

Biddiscombe, Handley, et al., 1963, 2
Biddiscombe, D.P.; Handley, R.; Harrop, D.; Head, A.J.; Lewis, G.B.; Martin, J.F.; Sprake, C.H.S., 1099. Thermodynamic properties of organic oxygen compounds. Part XIII. Preparation and physical properties of pure ethylphenols, J. Chem. Soc., 1963, 5764, https://doi.org/10.1039/jr9630005764 . [all data]

Stage, Müller, et al., 1953
Stage, H.; Müller, E.; Faldix, P., Erdol u Kohle, 1953, 6, 375. [all data]

von Terres, Gebert, et al., 1955
von Terres, E.; Gebert, F.; Hulsemann, H.; Petereit, H.; Toepsch, H.; Ruppert, W., Zur Kenntnis der physikalisch-chemischen Grundlagen der Gewinnung und Zerlegung der Phenolfraktionen von Steinkohlenteer und Braunkohlenschwelteer. IV. Mitteilung Die Dampfdrucke von Phenol und Phenolderivaten, Brennst.-Chem., 1955, 36, 272-274. [all data]

Tait, Shannon, et al., 1962
Tait, J.M.S.; Shannon, T.W.; Harrison, A.G., The structure of substituted C7 ions from benzyl derivatives at the appearance potential threshold, J. Am. Chem. Soc., 1962, 84, 4. [all data]

Fujio, McIver, et al., 1981
Fujio, M.; McIver, R.T., Jr.; Taft, R.W., Effects on the acidities of phenols from specific substituent-solvent interactions. Inherent substituent parameters from gas phase acidities, J. Am. Chem. Soc., 1981, 103, 4017. [all data]


Notes

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