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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, 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
Δfgas-166.5 ± 2.2kcal/molCcbParks, West, et al., 1946Heat of formation derived by Cox and Pilcher, 1970

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, 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:
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
Δfsolid-231.3 ± 2.1kcal/molCcbParks, West, et al., 1946Heat of formation derived by Cox and Pilcher, 1970; ALS
Quantity Value Units Method Reference Comment
Δcsolid-5032.7 ± 2.0kcal/molCcbParks, West, et al., 1946Reanalyzed by Cox and Pilcher, 1970, Original value = -5032.3 ± 2.0 kcal/mol; Heat of formation derived by Cox and Pilcher, 1970; Corresponding Δfsolid = -231.33 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar203.5cal/mol*KN/AParks, Moore, et al., 1949Extrapolation below 80 K, 214.8 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
324.1348.Verdonk, 1938DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
193.300.Hoehne, 1981T = 300 to 500 K. Cv = 1.77 J/g*K.; DH
209.7298.15Parks, Moore, et al., 1949T = 80 to 300 K.; DH
253.1338.Verdonk, 1938crystaline, α phase; DH
248.1333.Verdonk, 1938crystaline, β phase; DH

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas Chromatography, 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- 413
NIST MS number 228956

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Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5MS489.99Chen, Keeran, et al., 200230. m/0.25 mm/0.5 μm, 40. C @ 1. min, 4. K/min; Tend: 310. C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, Notes

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

Parks, West, et al., 1946
Parks, G.S.; West, T.J.; Naylor, B.F.; Fujii, P.S.; McClaine, L.A., Thermal data on organic compounds. XXIII. Modern combustion data for fourteen hydrocarbons and five polyhydroxy alcohols, J. Am. Chem. Soc., 1946, 68, 2524-2527. [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]

Parks, Moore, et al., 1949
Parks, G.S.; Moore, G.E.; Renquist, M.L.; Naylor, B.F.; McClaine, L.A.; Fujii, P.S.; Hatton, J.A., Thermal data on organic compounds. XXV. Some heat capacity, entropy and free energy data for nine hydrocarbons of high molecular weight, J. Am. Chem. Soc., 1949, 71, 3386-3389. [all data]

Verdonk, 1938
Verdonk, G., Calorimetric analysis of paraffins - Contributions to the general subject of "calorimetric analysis" by J. Straub and R.N.M.A. Malataux, Chem. Weekblad, 1938, 35, 741-743. [all data]

Hoehne, 1981
Hoehne, G.W.H., Transitions of n-alkanes above the melting point, Polym. Bull. (Berlin), 1981, 6, 41-46. [all data]

Chen, Keeran, et al., 2002
Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental ScienceEngineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References