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Phenol, 3,4-dimethyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible 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 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-156.6 ± 0.59kJ/molCcbAndon, Biddiscombe, et al., 1960ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
39.4350.Kudchadker S.A., 1979GT
66.56100.
93.95150.
118.57200.
152.35273.15
163.52298.15
164.33300.
205.88400.
240.97500.
269.69600.
293.30700.
312.99800.
329.64900.
343.841000.
356.001100.
366.481200.
375.521300.
383.351400.
390.151500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafsolid-242.4 ± 0.59kJ/molCcbAndon, Biddiscombe, et al., 1960 
Quantity Value Units Method Reference Comment
Deltacsolid-4334.9 ± 1.1kJ/molCcbAndon, Biddiscombe, et al., 1960Corresponding «DELTA»fsolid = -242.3 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:
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.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil500. ± 2.KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus337. ± 3.KAVGN/AAverage of 15 values; Individual data points
Quantity Value Units Method Reference Comment
Tc729.85KN/AAmbrose, 1963Uncertainty assigned by TRC = 0.8 K; TRC
Tc769.55KN/AGlaser and Ruland, 1957Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Pc65.8612barN/AGlaser and Ruland, 1957Uncertainty assigned by TRC = 3.0398 bar; TRC
Quantity Value Units Method Reference Comment
Deltavap85.03kJ/molN/AMajer and Svoboda, 1985 
Deltavap85.1kJ/molN/AMorawetz, 1971AC
Deltavap85.0kJ/molN/AMorawetz, Elvebredd, et al., 1968AC
Deltavap45.61kJ/molCGlaser and Ruland, 1957ALS
Quantity Value Units Method Reference Comment
Deltasub85.1kJ/molN/AMorawetz, 1971AC
Deltasub85.0kJ/molN/AMorawetz, Elvebredd, et al., 1968Author of Morawetz, Elvebredd, et al., 1968 refers to the determined value as the enthalpy of vaporization even though the compound is a solid; AC
Deltasub85.7 ± 0.1kJ/molVAndon, Biddiscombe, et al., 1960ALS
Deltasub85.8kJ/molN/AAndon, Biddiscombe, et al., 1960DRB

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
54.9459.A,GS,EBStephenson and Malanowski, 1987Based on data from 444. - 502. K. See also Andon, Biddiscombe, et al., 1960, 2.; 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
445.08 - 502.14.172111598.887-116.356Andon, Biddiscombe, et al., 1960Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
85.7 ± 0.1282. - 323.GSAndon, Biddiscombe, et al., 1960, 2See also Cox and Pilcher, 1970 and Stephenson and Malanowski, 1987.; AC
72.4 ± 0.8299.VWolf and Weghofer, 1938ALS

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference Comment
18.127334.0N/APoeti, Fanelli, et al., 1982DH
19.04338.5DSCJamróz, Palczewska-Tulinska, et al., 1998AC
18.13334.N/AAcree, 1991AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
54.27334.0Poeti, Fanelli, et al., 1982DH

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), UV/Visible 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: Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C8H10O+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference
8.09EIRussell, Freiser, et al., 1983

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H7+10.93?EIRussell, Freiser, et al., 1983 
C7H7O+10.87CH3EIRussell, Freiser, et al., 1983 

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, UV/Visible 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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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-1687
NIST MS number 229054

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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: 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. 20204
Instrument unknown
Melting point 60.8
Boiling point 227

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Notes

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

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., 1979
Kudchadker S.A., Property data available for coal chemicals, Hydrocarbon Process., 1979, 58, 169-171. [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]

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]

Morawetz, 1971
Morawetz, E., Chem. Scr., 1971, 1, 103. [all data]

Morawetz, Elvebredd, et al., 1968
Morawetz, Ernst; Elvebredd, I.; Brunvoll, J.; Hagen, G.; Paasivirta, Jaakko, A Non-Equilibrium Low Vapor Pressure Heat of Vaporization Calorimeter. Part I. Vapor Pressure Range 200-10^-3 mm Hg., Acta Chem. Scand., 1968, 22, 1509-1531, https://doi.org/10.3891/acta.chem.scand.22-1509 . [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]

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

Wolf and Weghofer, 1938
Wolf, K.L.; Weghofer, H., Uber sublimationswarmen, Z. Phys. Chem., 1938, 39, 194-208. [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]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Russell, Freiser, et al., 1983
Russell, D.H.; Freiser, B.S.; McBay, E.H.; Canada, D.C., The structure of decomposing [C7H7O]+ ions: Benzyl versus tropylium ion structures, Org. Mass Spectrom., 1983, 18, 474. [all data]

Bol'shakov, et al., 1969
Bol'shakov, G.F., et al., Ultraviolet spectra of heteroorganic compounds, 1969, 312. [all data]


Notes

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