1,1'-Biphenyl, 4,4'-difluoro-

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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-49.1 ± 1.1kcal/molCcrSmith, Gorin, et al., 1964Corrected for CODATA value of ΔfH

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
Δfsolid-70.89 ± 0.53kcal/molCcrSmith, Gorin, et al., 1964Corrected for CODATA value of ΔfH; ALS
Quantity Value Units Method Reference Comment
Δcsolid-1416.61 ± 0.22kcal/molCcrSmith, Gorin, et al., 1964Corrected for CODATA value of ΔfH; ALS
Quantity Value Units Method Reference Comment
solid,1 bar56.785cal/mol*KN/ASaito, Atake, et al., 1986DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
53.243298.15Saito, Atake, et al., 1986T = 3 to 300 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil527.7KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus363.1KN/ASangster and Irvine, 1956Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Δsub21.8 ± 1.0kcal/molVSmith, Gorin, et al., 1964Corrected for CODATA value of ΔfH; ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Reference Comment
21.797298.15Saito, Atake, et al., 1986p = 0.5092 Pa, data from 64SMI/GOR.; DH

Entropy of vaporization

ΔvapS (cal/mol*K) Temperature (K) Reference Comment
72.9298.15Saito, Atake, et al., 1986p; DH

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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
8.00 ± 0.02PEMaier and Turner, 1972LLK

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

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner SRD/NIST
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin EPA-IR VAPOR PHASE LIBRARY
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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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Due to licensing restrictions, this spectrum cannot be downloaded.

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-IW-4906
NIST MS number 233287

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.


Gas Chromatography

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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

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPB-11356.Andersson and Weis, 199450. m/0.32 mm/0.2 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min
CapillaryDB-51360.Andersson and Weis, 199430. m/0.32 mm/0.25 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min

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

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Column type Active phase I Reference Comment
CapillaryPB-1233.78Andersson and Weis, 199450. m/0.32 mm/0.2 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min
CapillaryDB-5234.08Andersson and Weis, 199430. m/0.32 mm/0.25 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min

Lee's RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax233.87Andersson and Weis, 199430. m/0.2 mm/0.15 μm, H2, 80. C @ 2. min, 4. K/min, 270. C @ 5. min

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.

Smith, Gorin, et al., 1964
Smith, N.K.; Gorin, G.; Good, W.D.; McCullough, J.P., The heats of combustion, sublimation, and formation of four dihalobiphenyls, J. Phys. Chem., 1964, 68, 940-946. [all data]

Saito, Atake, et al., 1986
Saito, K.; Atake, T.; Chihara, H., Thermodynamic studies of p-polyphenyls: heat capacity of 4,4'-difluorobiphenyl, J. Chem. Thermodynam., 1986, 18, 407-414. [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]

Sangster and Irvine, 1956
Sangster, R.C.; Irvine, J.W., Study of Organic Scintillators, J. Chem. Phys., 1956, 24, 670. [all data]

Maier and Turner, 1972
Maier, J.P.; Turner, D.W., Steric inhibition of resonance studied by molecular photoelectron spectroscopy. Part I. Biphenyls, Faraday Discuss. Chem. Soc., 1972, 54, 149. [all data]

Andersson and Weis, 1994
Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 1994, 659, 1, 151-161, https://doi.org/10.1016/0021-9673(94)85017-8 . [all data]


Notes

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