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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
Deltafgas-146.2 ± 1.7kJ/molCcbBiddiscombe, Handley, et al., 1963 

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

Quantity Value Units Method Reference Comment
Deltafliquid-214.3 ± 1.6kJ/molCcbBiddiscombe, Handley, et al., 1963 
Quantity Value Units Method Reference Comment
Deltacliquid-4362.9 ± 1.5kJ/molCcbBiddiscombe, Handley, et al., 1963Corresponding «DELTA»fliquid = -214.3 kJ/mol (simple calculation by NIST; no Washburn corrections)

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, Kenneth Kroenlein 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
Deltavap68.2 ± 0.1kJ/molVBiddiscombe, Handley, et al., 1963ALS
Deltavap68.1kJ/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

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


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 by: 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

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

By formula: C8H9O- + H+ = C8H10O

Quantity Value Units Method Reference Comment
Deltar1461. ± 8.8kJ/molG+TSFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Deltar1433. ± 8.4kJ/molIMREFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale

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
Deltar1461. ± 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
Deltar1433. ± 8.4kJ/molIMREFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale; B

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

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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-NW-8681
NIST MS number 229238

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.


UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Bol'shakov, et al., 1969
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 20208
Instrument unknown
Melting point - 4
Boiling point 218.4

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, NIST Free Links, 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

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30100.1140.Berezkin, Popova, et al., 199730. m/0.25 mm/0.5 «mu»m, He
CapillaryOV-1150.1143.Zhang, Chen, et al., 199725. m/0.2 mm/0.33 «mu»m, N2
CapillaryOV-1150.1143.Zhang, Chen, et al., 199725. m/0.2 mm/0.33 «mu»m, N2
CapillaryOV-1150.1143.Zhang, Chen, et al., 199725. m/0.2 mm/0.33 «mu»m, N2
CapillaryPS-255150.1143.Engewald, Billing, et al., 198850. m/0.30 mm/0.25 «mu»m
PackedMethyl Silicone150.1189.Radecki, Grzybowski, et al., 1979 

Kovats' RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
PackedSE-301160.Grzybowski, Lamparczyk, et al., 1980Chromosorb W HMDS (80-100 mesh); Column length: 2.9 m; Program: not specified

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillarySE-541166.Schlutt B., Moran N., et al., 2007He, 40. C @ 2. min, 8. K/min, 240. C @ 5. min; Column length: 50. m; Column diameter: 0.32 mm
CapillarySE-541169.Li, Wang, et al., 1998H2, 35. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.31 mm; Tend: 250. C
CapillaryOV-11142.7Gautzsch and Zinn, 19968. K/min; Tstart: 35. C; Tend: 300. C
CapillaryDB-51171.Rostad and Pereira, 198630. m/0.26 mm/0.25 «mu»m, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryVF-5MS1183.7Tret'yakov, 200730. m/0.25 mm/0.25 «mu»m, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C
CapillarySE-541175.Frauendorfer and Schieberle, 200625. m/0.32 mm/0.25 «mu»m, He; Program: 40C(1min) => 40C/min => 60C(1min) => 4C/min => 140C => 20C/min => 240C(5min)
CapillarySE-541169.Schuh and Schieberle, 200630. m/0.32 mm/0.25 «mu»m; Program: 40C(2min) => 6C/min => 150C => 20C/min => 230C
CapillaryDB-5MS1153.Varlet V., Knockaert C., et al., 200630. m/0.32 mm/0.5 «mu»m, He; Program: 70C(1min) => 3C/min => 80C(1min) => 5C/min => 150C => 10C/min => 280C (4min)
CapillarySE-541167.Tairu, Hofmann, et al., 199930. m/0.32 mm/0.25 «mu»m, He; Program: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (5min)
CapillarySE-541167.Tairu, Hofmann, et al., 1999, 230. m/0.32 mm/0.25 «mu»m, He; Program: 35 0C 40 0C/min -> 60 0C (2 min) 6 0C/min -> 180 0C 10 0C/min -> 230 0C
CapillarySE-541169.Li, Wang, et al., 1998H2; Column length: 25. m; Column diameter: 0.31 mm; Program: not specified

Van Den Dool and Kratz RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryFFAP2195.Schlutt B., Moran N., et al., 2007He, 40. C @ 2. min, 8. K/min, 240. C @ 5. min; Column length: 30. m; Column diameter: 0.32 mm
CapillarySupelcowax-102189.Chung, Yung, et al., 200160. m/0.25 mm/0.25 «mu»m, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillarySupelcowax-102188.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 «mu»m, 40. C @ 5. min, 2. K/min, 175. C @ 20. min
CapillarySupelcowax-102189.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 «mu»m, 40. C @ 5. min, 2. K/min, 175. C @ 20. min

Van Den Dool and Kratz RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryFFAP2190.Frauendorfer and Schieberle, 200625. m/0.32 mm/0.2 «mu»m, He; Program: 40C(1min) => 40C/min => 60C(1min) => 6C/min => 180C => 15C/min => 240C
CapillaryFFAP2205.Schuh and Schieberle, 200630. m/0.32 mm/0.25 «mu»m; Program: 40C(2min) => 6C/min => 150C => 20C/min => 230C
CapillaryFFAP2168.Tairu, Hofmann, et al., 199930. m/0.32 mm/0.25 «mu»m, He; Program: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (5min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryVF-5 MS1138.Souza, Re-Poppi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium, 60. C @ 1. min, 6. K/min, 280. C @ 3. min
CapillaryDB-51195.Czerny, Brueckner, et al., 201130. m/0.32 mm/0.25 «mu»m, Helium, 40. C @ 2. min, 8. K/min, 250. C @ 5. min
CapillaryDB-51175.Fadel, Mageed, et al., 2006He, 60. C @ 5. min, 4. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 250. C
CapillaryDB-5 MS1176.Schirack, Drake, et al., 200630. m/0.25 mm/0.25 «mu»m, 40. C @ 3. min, 8. K/min, 200. C @ 20. min
CapillaryDB-11135.Lee, Lee, et al., 200560. m/0.32 mm/0.25 «mu»m, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
CapillaryDB-11144.Lee, Lee, et al., 200560. m/0.32 mm/0.25 «mu»m, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
CapillaryHP-11130.Valette, Fernandez, et al., 200350. m/0.2 mm/0.5 «mu»m, He, 2. K/min, 220. C @ 40. min; Tstart: 60. C
CapillaryDB-51172.Czerny and Schieberle, 200230. m/0.32 mm/0.25 «mu»m, He, 40. C @ 2. min, 6. K/min, 230. C @ 10. min
CapillaryUltra-11139.Okumura, 199125. m/0.32 mm/0.25 «mu»m, He, 3. K/min; Tstart: 80. C; Tend: 260. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryVF-5 MS1138.Souza, Re-Poppi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryDB-51170.San-Juan, Petka, et al., 201030. m/0.32 mm/0.50 «mu»m, Hydrogen; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min)
CapillarySE-541169.Christlbauer and Schieberle, 200930. m/0.32 mm/0.25 «mu»m, Helium; Program: 35 0C (2 min) 10 0C/min -> 50 0C (2 min) 6 0C/min -> 250 0C
CapillarySE-301146.Vinogradov, 2004Program: not specified
CapillaryDB-11176.Alves and Franco, 200330. m/0.25 mm/0.25 «mu»m, H2; Program: 40C(10min) => 2C/min => 110C => 5C/min => 200C(10min)
CapillaryDB-51170.Guth, 199730. m/0.32 mm/0.25 «mu»m; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)
CapillaryDB-11147.Peng, 199630. m/0.53 mm/1.5 «mu»m; Program: 40 0C (4 min) 8 0C/min -> 200 0C (1 min) 5 0C/min -> 280 0C (20 min)
CapillarySE-301160.Peterson, 1992Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-FFAP2169.Czerny, Brueckner, et al., 201130. m/0.32 mm/0.25 «mu»m, Helium, 40. C @ 2. min, 8. K/min, 230. C @ 5. min
CapillaryAT-Wax2171.Kiss, Csoka, et al., 201160. m/0.25 mm/0.25 «mu»m, Helium, 4. K/min; Tstart: 60. C; Tend: 280. C
CapillaryDB-Wax2210.Moon and Shibamoto, 201060. m/0.25 mm/0.50 «mu»m, Helium, 40. C @ 5. min, 2. K/min, 210. C @ 70. min
CapillaryFFAP2170.Christlbauer and Schieberle, 200930. m/0.32 mm/0.25 «mu»m, Helium, 40. C @ 2. min, 6. K/min; Tend: 240. C
CapillaryTC-Wax2167.Miyazawa and Okuno, 2003He, 4. K/min, 250. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 80. C
CapillaryDB-FFAP2171.Czerny and Schieberle, 200230. m/0.32 mm/0.25 «mu»m, He, 40. C @ 2. min, 6. K/min, 230. C @ 10. min

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax2194.San-Juan, Petka, et al., 201030. m/0.32 mm/0.50 «mu»m, Hydrogen; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min)
CapillaryDB-Wax2194.Ferreira, Juan, et al., 200930. m/0.32 mm/0.50 «mu»m; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (40 min)
CapillaryDB-Wax2181.Lee, Lee, et al., 200560. m/0.32 mm/0.25 «mu»m, He; Program: 30C(4min) => 2C/min => 170C(25min) => 10C/min => 210C(10min)
CapillaryDB-Wax2191.Lee, Lee, et al., 200560. m/0.32 mm/0.25 «mu»m, He; Program: 30C(4min) => 2C/min => 170C(25min) => 10C/min => 210C(10min)
CapillaryCarbowax 20M2150.Vinogradov, 2004Program: not specified
CapillaryDB-FFAP2170.Guth, 199730. m/0.32 mm/0.25 «mu»m; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min)
CapillaryDB-Wax2141.Peng, 199630. m/0.53 mm/1.0 «mu»m; Program: 40 0C (4 min) 4 0C/min -> 200 0C (20 min)
CapillaryDB-Wax2151.Peng, Yang, et al., 1991Program: not specified
CapillaryCarbowax 20M2218.Zimmermann, Lauterbach, et al., 1985Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5197.8Wang, Hou, et al., 200730. m/0.30 mm/0.25 «mu»m, Helium, 50. C @ 5. min, 5. K/min, 200. C @ 15. min
CapillaryHP-5190.6Shao, Wang, et al., 200630. m/0.3 mm/0.25 «mu»m, He, 50. C @ 5. min, 5. K/min, 200. C @ 15. min
CapillaryDB-5194.6Donnelly, Abdel-Hamid, et al., 199330. m/0.32 mm/0.25 «mu»m, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min
CapillaryDB-5196.96Rostad and Pereira, 198630. m/0.26 mm/0.25 «mu»m, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

Lee's RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone196.80Eckel, Ross, et al., 1993Program: not specified
CapillaryMethyl Silicone196.96Eckel, Ross, et al., 1993Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, Notes

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]

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]

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]

Bol'shakov, et al., 1969
Bol'shakov, G.F., et al., Ultraviolet spectra of heteroorganic compounds, 1969, 240. [all data]

Berezkin, Popova, et al., 1997
Berezkin, V.G.; Popova, T.P.; Shiryayeva, V.Ye.; Nomura, N., Gas-chromatographic separation of monoalkylphenols on polar and non-polar phases by means of capillary chromatography, Pet. Chem. USSR (Engl. Transl.), 1997, 37, 2, 161-167. [all data]

Zhang, Chen, et al., 1997
Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 1997, 76, 5, 415-423, https://doi.org/10.1016/S0016-2361(97)85518-4 . [all data]

Engewald, Billing, et al., 1988
Engewald, W.; Billing, U.; Topalova, I.; Petsev, N., Structure-retention correlations of alkylphenols in gas-liquid and gas-solid chromatography, J. Chromatogr., 1988, 446, 71-77, https://doi.org/10.1016/S0021-9673(00)94419-4 . [all data]

Radecki, Grzybowski, et al., 1979
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Notes

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