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Benzene, 1-fluoro-4-methyl-

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

Quantity Value Units Method Reference Comment
Deltafgas-35.25 ± 0.02kcal/molCcrGood, Lacina, et al., 1962Corrected for CODATA value of «DELTA»fH

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-44.67 ± 0.02kcal/molCcrGood, Lacina, et al., 1962Corrected for CODATA value of «DELTA»fH; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-895.60 ± 0.17kcal/molCcrGood, Lacina, et al., 1962Corrected for CODATA value of «DELTA»fH; Reanalyzed by Cox and Pilcher, 1970, Original value = -894.67 ± 0.17 kcal/mol; ALS
Deltacliquid-902.95kcal/molCcbSwarts, 1919Not corrected for CODATA value of «DELTA»fH; ALS
Quantity Value Units Method Reference Comment
liquid56.671cal/mol*KN/AScott, Messerly, et al., 1962DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
41.52298.15Meva'a and Lichanot, 1990T = 216 to 298 K. Cp(liq) = 164.969 + 0.350T J/mol*K (-57 to 25 C).; DH
41.18298.15Good, Lacina, et al., 1962DH
40.911298.15Scott, Messerly, et al., 1962T = 13 to 361 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, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
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
Tboil389.KN/APCR Inc., 1990BS
Tboil389.8KN/AWeast and Grasselli, 1989BS
Tboil389.8KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Tfus215.6KN/AMeva'a and Lichanot, 1990, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Ttriple216.48KN/AScott, Messerly, et al., 1962, 2Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Tc589.5KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap9.434kcal/molN/AMajer and Svoboda, 1985 
Deltavap9.44kcal/molN/ABoublik, Fried, et al., 1984Based on data from 340. - 430. K. See also Basarová and Svoboda, 1991.; AC
Deltavap9.42 ± 0.02kcal/molVGood, Lacina, et al., 1962Corrected for CODATA value of «DELTA»fH; ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
8.145389.8N/AMajer and Svoboda, 1985 
8.84355.AStephenson and Malanowski, 1987Based on data from 340. - 429. K. See also Potter and Saylor, 1951 and Dykyj, Svoboda, et al., 1999.; AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
298. - 390.13.110.273589.5Majer and Svoboda, 1985 

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
340.83 - 428.364.113261373.934-55.766Scott, Messerly, et al., 1962Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
2.103215.55N/AMeva'a and Lichanot, 1990DH
2.235216.49N/AScott, Messerly, et al., 1962DH
2.23216.5N/ADomalski and Hearing, 1996AC
1.83213.DSCAhmed and Eades, 1972AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
9.8215.55Meva'a and Lichanot, 1990DH
10.32216.49Scott, Messerly, et al., 1962DH

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

C7H6F- + Hydrogen cation = Benzene, 1-fluoro-4-methyl-

By formula: C7H6F- + H+ = C7H7F

Quantity Value Units Method Reference Comment
Deltar379.5 ± 2.1kcal/molG+TSCaldwell and Bartmessgas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Deltar372.4 ± 2.0kcal/molIMRECaldwell and Bartmessgas phase; value altered from reference due to change in acidity scale

IR Spectrum

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Data compiled by: Coblentz Society, Inc.


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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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-3004
NIST MS number 230714

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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.

Good, Lacina, et al., 1962
Good, W.D.; Lacina, J.L.; Scott, D.W.; McCullough, J.P., Combustion calorimetry of organic fluorine compounds. The heats of combustion and formation of the difluorobenzenes, 4-fluorotoluene and m-trifluorotoluic acid, J. Phys. Chem., 1962, 66, 1529-1532. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Swarts, 1919
Swarts, F., Etudes thermochimiques sur les combinaisons organiques fluorees, J. Chim. Phys., 1919, 17, 3-70. [all data]

Scott, Messerly, et al., 1962
Scott, D.W.; Messerly, J.F.; Todd, S.S.; Hossenlopp, I.A.; Douslin, D.R.; McCullough, J.P., 4-Fluorotoluene: Chemical thermodynamic properties, vibrational assignment, and internal rotation, J. Chem. Phys., 1962, 37, 867-873. [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]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [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]

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]

Meva'a and Lichanot, 1990, 2
Meva'a, L.M.; Lichanot, A., Thermodynamic properties in condensed phase of ortho, meta and para fluorotoluene, cresol and toluidine, Thermochim. Acta, 1990, 158, 335. [all data]

Scott, Messerly, et al., 1962, 2
Scott, D.W.; Messerly, J.F.; Todd, S.S.; Hossenlopp, I.A.; Douslin, D.R.; McCullough, J.P., 4-Fluorotoluene: Chemical Thremodynamic Properties, Vibrational Assignment, and Internal Rotation, J. Chem. Phys., 1962, 37, 867-73. [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]

Basarová and Svoboda, 1991
Basarová, Pavlína; Svoboda, Václav, Calculation of heats of vaporization of halogenated hydrocarbons from saturated vapour pressure data, Fluid Phase Equilibria, 1991, 68, 13-34, https://doi.org/10.1016/0378-3812(91)85008-I . [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]

Potter and Saylor, 1951
Potter, John C.; Saylor, John H., The Vapor Pressures and Freezing Points of Some Organic Fluorine Compounds 1,2, J. Am. Chem. Soc., 1951, 73, 1, 90-91, https://doi.org/10.1021/ja01145a032 . [all data]

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [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]

Ahmed and Eades, 1972
Ahmed, A.M.I.; Eades, R.G., Proton magnetic relaxation in toluene and some derivatives, J. Chem. Soc., Faraday Trans. 2, 1972, 68, 1623, https://doi.org/10.1039/f29726801623 . [all data]

Caldwell and Bartmess
Caldwell, G.; Bartmess, J.E., , Unpublished results. [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