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p-Cresol

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-29.94 ± 0.36kcal/molCcbCox, 1961ALS
Deltafgas-29.97 ± 0.36kcal/molCcbAndon, Biddiscombe, et al., 1960ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
9.34850.Kudchadker S.A., 1978Selected entropies and heat capacities are in close agreement with statistical values calculated by [ Green J.H.S., 1962] except for S(298.15 K). This value is 3.1 J/mol*K greater than the calculated by [ Green J.H.S., 1962].; GT
12.26100.
16.35150.
20.73200.
27.522273.15
29.869298.15
30.041300.
38.903400.
46.372500.
52.409600.
57.306700.
61.348800.
64.732900.
67.6001000.
70.0481100.
72.1491200.
73.9601300.
75.5261400.
76.8861500.

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
Deltafliquid-46.1kcal/molCcbPushin, 1954Author's hf298_condensed=-48.3 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-885.5kcal/molCcbPushin, 1954Author's hf298_condensed=-48.3 kcal/mol; Corresponding «DELTA»fliquid = -46.1 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
Deltafsolid-47.61kcal/molCcbCox, 1961ALS
Deltafsolid-47.64 ± 0.36kcal/molCcbAndon, Biddiscombe, et al., 1960ALS
Quantity Value Units Method Reference Comment
Deltacsolid-884.02 ± 0.07kcal/molCcbCox, 1961Corresponding «DELTA»fsolid = -47.60 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-883.99 ± 0.16kcal/molCcbAndon, Biddiscombe, et al., 1960Corresponding «DELTA»fsolid = -47.63 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-885.0kcal/molCcbBarker, 1925Author was aware that data differs from previously reported values; Corresponding «DELTA»fsolid = -46.6 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar39.990cal/mol*KN/AAndon, Counsell, et al., 1967DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
39.08298.15Meva'a and Lichanot, 1990T = 173 to 353 K. Cp(c) = 145.401 + 0.616T + 3.728x10-3T2 + 2.145x10-5T3 J/mol*K (-100 to 22 C). Cp(liq) = 232.122 + 0.178T J/mol*K (40 to 80 C).; DH
52.827298.15Nichols and Wads, 1975DH
35.911298.15Andon, Counsell, et al., 1967T = 10 to 400 K.; DH
54.06313.Rastorguev and Ganiev, 1967T = 313 to 373 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil475.0 ± 0.9KAVGN/AAverage of 13 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus307. ± 2.KAVGN/AAverage of 16 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple307.94KN/AAndon, Counsell, et al., 1967, 2Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc704.6KN/ADelaunois, 1968Uncertainty assigned by TRC = 0.4 K; TRC
Tc704.55KN/AAmbrose, 1963Uncertainty assigned by TRC = 0.3 K; TRC
Tc699.KN/AGlaser and Ruland, 1957Uncertainty assigned by TRC = 3. K; TRC
Tc699.2KN/ARadice, 1899Uncertainty assigned by TRC = 5. K; TRC
Quantity Value Units Method Reference Comment
Pc40.17atmN/ADelaunois, 1968Uncertainty assigned by TRC = 0.5807 atm; TRC
Pc45.0000atmN/AGlaser and Ruland, 1957Uncertainty assigned by TRC = 3.0000 atm; TRC
Pc50.8000atmN/AHerz and Neukirch, 1923Uncertainty assigned by TRC = 0.8000 atm; TRC
Quantity Value Units Method Reference Comment
Deltavap11.14kcal/molCGlaser and Ruland, 1957ALS
Quantity Value Units Method Reference Comment
Deltasub17.5 ± 0.1kcal/molCRichard, Bernardes, et al., 2007AC
Deltasub17.7kcal/molN/ACox, 1961DRB
Deltasub17.67 ± 0.35kcal/molVAndon, Biddiscombe, et al., 1960ALS
Deltasub17.7kcal/molN/AAndon, Biddiscombe, et al., 1960DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
14.8323.AStephenson and Malanowski, 1987Based on data from 308. - 393. K.; AC
13.2400.AStephenson and Malanowski, 1987Based on data from 385. - 477. K.; AC
11.8478.AStephenson and Malanowski, 1987Based on data from 463. - 533. K.; AC
11.0538.AStephenson and Malanowski, 1987Based on data from 523. - 635. K.; AC
13.3398.A,GS,EBStephenson and Malanowski, 1987Based on data from 383. - 473. K. See also Andon, Biddiscombe, et al., 1960, 2 and Kkykj and Repas, 1973.; AC
12.3446.N/AGoldblum, Martin, et al., 1947Based on data from 419. - 474. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
401.20 - 475.034.135221498.579-112.6Dreisbach and Shrader, 1949Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Reference Comment
17.7 ± 0.36290.Andon, Biddiscombe, et al., 1960, 2Based on data from 273. - 307. K. See also Cox and Pilcher, 1970.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
2.8203307.35N/AMeva'a and Lichanot, 1990DH
2.8411309.0N/APoeti, Fanelli, et al., 1982DH
3.0370307.94N/AAndon, Counsell, et al., 1967DH
3.01308.8DSCRichard, Bernardes, et al., 2007AC
2.05307.6DSCJamróz, Palczewska-Tulinska, et al., 1998AC
3.040307.9N/ADomalski and Hearing, 1996AC
2.82307.4N/AMeva'a and Lichanot, 1990AC
2.9271309.N/AEykman, 1889DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
9.1307.35Meva'a and Lichanot, 1990DH
9.195309.0Poeti, Fanelli, et al., 1982DH
9.861307.94Andon, Counsell, et al., 1967DH
9.46309.Eykman, 1889DH

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, IR Spectrum, 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

Chlorine anion + p-Cresol = (Chlorine anion bullet p-Cresol)

By formula: Cl- + C7H8O = (Cl- bullet C7H8O)

Quantity Value Units Method Reference Comment
Deltar25.6 ± 2.0kcal/molTDEqCummings, French, et al., 1977gas phase; Re-anchored to data in French, Ikuta, et al., 1982.; B,M
Deltar25.9kcal/molPHPMSPaul and Kebarle, 1990gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar25.cal/mol*KN/APaul and Kebarle, 1990gas phase; Entropy change calculated or estimated; M
Deltar26.7cal/mol*KPHPMSCummings, French, et al., 1977gas phase; M
Quantity Value Units Method Reference Comment
Deltar17.9 ± 2.0kcal/molTDEqCummings, French, et al., 1977gas phase; Re-anchored to data in French, Ikuta, et al., 1982.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
15.3423.PHPMSPaul and Kebarle, 1990gas phase; Entropy change calculated or estimated; M
16.6300.PHPMSCummings, French, et al., 1977gas phase; M

C7H7O- + Hydrogen cation = p-Cresol

By formula: C7H7O- + H+ = C7H8O

Quantity Value Units Method Reference Comment
Deltar350.2 ± 2.1kcal/molG+TSFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale; B
Deltar350.2 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar351.6 ± 2.3kcal/molG+TSKebarle and McMahon, 1977gas phase; B
Quantity Value Units Method Reference Comment
Deltar343.4 ± 2.0kcal/molIMREFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale; B
Deltar343.4 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar344.7 ± 2.0kcal/molIMREKebarle and McMahon, 1977gas phase; B

Bromine anion + p-Cresol = (Bromine anion bullet p-Cresol)

By formula: Br- + C7H8O = (Br- bullet C7H8O)

Quantity Value Units Method Reference Comment
Deltar20.3 ± 1.8kcal/molIMREPaul and Kebarle, 1990gas phase; «DELTA»Gaff at 423 K; B,M
Quantity Value Units Method Reference Comment
Deltar23.cal/mol*KN/APaul and Kebarle, 1990gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar10.6 ± 1.0kcal/molIMREPaul and Kebarle, 1990gas phase; «DELTA»Gaff at 423 K; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
10.6423.PHPMSPaul and Kebarle, 1990gas phase; Entropy change calculated or estimated; M

Iodide + p-Cresol = (Iodide bullet p-Cresol)

By formula: I- + C7H8O = (I- bullet C7H8O)

Quantity Value Units Method Reference Comment
Deltar16.4 ± 1.8kcal/molIMREPaul and Kebarle, 1990gas phase; «DELTA»Gaff at 423 K; B,M
Quantity Value Units Method Reference Comment
Deltar21.cal/mol*KN/APaul and Kebarle, 1990gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar7.5 ± 1.0kcal/molIMREPaul and Kebarle, 1990gas phase; «DELTA»Gaff at 423 K; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
7.5423.PHPMSPaul and Kebarle, 1990gas phase; Entropy change calculated or estimated; M

p-Cresol + Butylated Hydroxytoluene = 2Phenol, 2-(1,1-dimethylethyl)-4-methyl-

By formula: C7H8O + C15H24O = 2C11H16O

Quantity Value Units Method Reference Comment
Deltar-2.3 ± 0.43kcal/molEqkNesterova, Verevkin, et al., 1985liquid phase; ALS

p-Cresol + 1-Propene, 2-methyl- = Phenol, 2-(1,1-dimethylethyl)-4-methyl-

By formula: C7H8O + C4H8 = C11H16O

Quantity Value Units Method Reference Comment
Deltar15.0 ± 0.67kcal/molEqkVerevkin, Nesterova, et al., 1984gas phase; ALS

IR Spectrum

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

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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 NIST Mass Spectrometry Data Center, 2012
NIST MS number 395159

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, 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.

Cox, 1961
Cox, J.D., The heats of combustion of phenol and the three cresols, Pure Appl. Chem., 1961, 2, 125-128. [all data]

Andon, Biddiscombe, et al., 1960
Andon, R.J.L.; Biddiscombe, D.P.; Cox, J.D.; Handley, R.; Harrop, D.; Herington, E.F.G.; Martin, J.F., Thermodynamic properties of organic oxygen compounds. Part I. Preparation and physical properties of pure phenol, cresols, and xylenols, J. Chem. Soc., 1960, 5246-5254. [all data]

Kudchadker S.A., 1978
Kudchadker S.A., Ideal gas thermodynamic properties of phenol and cresols, J. Phys. Chem. Ref. Data, 1978, 7, 417-423. [all data]

Green J.H.S., 1962
Green J.H.S., Normal frequencies, thermodynamic properties and equilibrium of the cresols, Chem. Ind. (London), 1962, 1575-1576. [all data]

Pushin, 1954
Pushin, N.A., Heats of combustion and heats of formation of isomeric organic compounds, Bull. Soc. Chim. Belgrade, 1954, 19, 531-547. [all data]

Barker, 1925
Barker, M.F., Calorific value and constitution, J. Phys. Chem., 1925, 29, 1345-1363. [all data]

Andon, Counsell, et al., 1967
Andon, R.J.L.; Counsell, J.F.; Lees, E.B.; Martin, J.F.; Mash, C.J., Thermodynamic properties of organic oxygen compounds. Part 17. Low-temperature heat capacity and entropy of the cresols, Trans. Faraday Soc., 1967, 63, 1115-1121. [all data]

Meva'a and Lichanot, 1990
Meva'a, L.M.; Lichanot, A., Proprietes thermodynamiques en phase condensee des ortho, meta et para fluorotoluene, cresol et toluidine, Thermochim. Acta, 1990, 158, 335-345. [all data]

Nichols and Wads, 1975
Nichols, N.; Wads, I., Thermochemistry of solutions of biochemical model compounds. 3. Some benzene derivatives in aqueous solution, J. Chem. Thermodynam., 1975, 7, 329-336. [all data]

Rastorguev and Ganiev, 1967
Rastorguev, Yu.L.; Ganiev, Yu.A., Study of the heat capacity of selected solvents, Izv. Vyssh. Uchebn. Zaved. Neft Gaz. 10, 1967, No.1, 79-82. [all data]

Andon, Counsell, et al., 1967, 2
Andon, R.J.L.; Counsell, J.F.; Lees, E.B.; Martin, J.F.; Mash, C.J., Thermodynamic Properties of Organic Oxygen Compounds Part 17. Low- temperature Heat Capacity and Entropy of the Cresols, Trans. Faraday Soc., 1967, 63, 1115. [all data]

Delaunois, 1968
Delaunois, C., Effect of the Filling Rate of a Reactor on the Vapor Tension and the Temperature at the Beginning of Cracking of Phenols at High Pressures, Ann. Mines Belg., 1968, No. 1, 9-16. [all data]

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

Glaser and Ruland, 1957
Glaser, F.; Ruland, H., Untersuchungsen über dampfdruckkurven und kritische daten einiger technisch wichtiger organischer substanzen, Chem. Ing. Techn., 1957, 29, 772. [all data]

Radice, 1899
Radice, G., , Ph. D. Thesis, Univ. of Geneve, 1899. [all data]

Herz and Neukirch, 1923
Herz, W.; Neukirch, E., On Knowldge of the Critical State, Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1923, 104, 433-50. [all data]

Richard, Bernardes, et al., 2007
Richard, Laurence S.; Bernardes, Carlos E.S.; Diogo, Hermínio P.; Leal, João P.; Minas da Piedade, Manuel E., Energetics of Cresols and of Methylphenoxyl Radicals, J. Phys. Chem. A, 2007, 111, 35, 8741-8748, https://doi.org/10.1021/jp073515m . [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]

Andon, Biddiscombe, et al., 1960, 2
Andon, R.J.L.; Biddiscombe, D.P.; Cox, J.D.; Handley, R.; Harrop, D.; Herington, E.F.G.; Martin, J.F., 1009. Thermodynamic properties of organic oxygen compounds. Part I. Preparation and physical properties of pure phenol, cresols, and xylenols, J. Chem. Soc., 1960, 5246, https://doi.org/10.1039/jr9600005246 . [all data]

Kkykj and Repas, 1973
Kkykj, J.; Repas, M., Petrochemia, 1973, 13, 179. [all data]

Goldblum, Martin, et al., 1947
Goldblum, K.B.; Martin, R.W.; Young, R.B., Vapor Pressure Data for Phenols, Ind. Eng. Chem., 1947, 39, 11, 1474-1476, https://doi.org/10.1021/ie50455a017 . [all data]

Dreisbach and Shrader, 1949
Dreisbach, R.R.; Shrader, S.A., Vapor Pressure--Temperature Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 12, 2879-2880, https://doi.org/10.1021/ie50480a054 . [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press Inc., London, 1970, 643. [all data]

Poeti, Fanelli, et al., 1982
Poeti, G.; Fanelli, E.; Braghetti, M., A differential scanning calorimetric study of some phenol derivatives, J. Therm. Anal., 1982, 24(2), 273-279. [all data]

Jamróz, Palczewska-Tulinska, et al., 1998
Jamróz, Malgorzata E.; Palczewska-Tulinska, Marcela; Wyrzykowska-Stankiewicz, Danuta; Szafranski, Andrzej M.; Polaczek, Jerzy; Dobrowolski, Jan Cz.; Jamróz, Michal H.; Mazurek, Aleksander P., The urea--phenol(s) systems, Fluid Phase Equilibria, 1998, 152, 2, 307-326, https://doi.org/10.1016/S0378-3812(98)90206-0 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Eykman, 1889
Eykman, J.F., Zur kryoskopischen Molekulargewichtsbestimmung, Z. Physik. Chem., 1889, 4, 497-519. [all data]

Cummings, French, et al., 1977
Cummings, J.B.; French, M.A.; Kebarle, P., Effect of charge delocalization on hydrogen bonding to negative ions and solvation of negative ions. Substituted phenols and phenoxide ions, J. Am. Chem. Soc., 1977, 99, 6999. [all data]

French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P., Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-, Can. J. Chem., 1982, 60, 1907. [all data]

Paul and Kebarle, 1990
Paul, G.J.C.; Kebarle, P., Stabilities in the Gas Phase of the Hydrogen Bonded Complexes, YC6H4OH-X-, of Substituted Phenols, YC6H4OH, with the Halide Anions X-(Cl-, Br-), Can. J. Chem., 1990, 68, 11, 2070, https://doi.org/10.1139/v90-316 . [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]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Kebarle and McMahon, 1977
Kebarle, P.; McMahon, T.B., Intrinsic Acidities of Substituted Phenols and Benzoic Acids Determined by Gas Phase Proton Transfer Equilibria, J. Am. Chem. Soc., 1977, 99, 7, 2222, https://doi.org/10.1021/ja00449a032 . [all data]

Nesterova, Verevkin, et al., 1985
Nesterova, T.N.; Verevkin, S.P.; Malova, T.N.; Pilshchikov, V.A., Study of an equilibrium of tert-alkylphenols (thermodynamic analysis of the alkylation of phenols by branched olefins), Zh. Prikl. Khim. (Leningrad), 1985, 58, 827-833. [all data]

Verevkin, Nesterova, et al., 1984
Verevkin, S.P.; Nesterova, T.N.; Rozhnov, A.M., The equilibrium in the dealkylation of o-t-butyl-p-cresol, Russ. J. Phys. Chem. (Engl. Transl.), 1984, 58, 284. [all data]


Notes

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