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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change 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
Deltafgas-696.6 ± 9.2kJ/molCcbParks, West, et al., 1946Heat of formation derived by Cox and Pilcher, 1970

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change 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
Deltafsolid-967.8 ± 8.8kJ/molCcbParks, West, et al., 1946Heat of formation derived by Cox and Pilcher, 1970; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-21056.8 ± 8.4kJ/molCcbParks, West, et al., 1946Reanalyzed by Cox and Pilcher, 1970, Original value = -21055.2 ± 8.4 kJ/mol; Heat of formation derived by Cox and Pilcher, 1970; Corresponding «DELTA»fsolid = -967.88 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar851.4J/mol*KN/AParks, Moore, et al., 1949Extrapolation below 80 K, 214.8 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
1356.348.Verdonk, 1938DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
806.300.Hoehne, 1981T = 300 to 500 K. Cv = 1.77 J/g*K.; DH
877.4298.15Parks, Moore, et al., 1949T = 80 to 300 K.; DH
1059.338.Verdonk, 1938crystaline, «alpha» phase; DH
1038.333.Verdonk, 1938crystaline, «beta» phase; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, 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 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.
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil740.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus343. ± 1.KAVGN/AAverage of 38 out of 39 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap162.5kJ/molCGCChickos and Hanshaw, 2004Based on data from 534. - 565. K.; AC
Quantity Value Units Method Reference Comment
Deltasub271. ± 3.kJ/molEParks, West, et al., 1946Heat of formation derived by Cox and Pilcher, 1970; ALS
Deltasub271.2kJ/molN/AParks, West, et al., 1946DRB

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
147. ± 1.456.TEPiacente, Fontana, et al., 1994Based on data from 437. - 477. K.; AC
130.5376.AStephenson and Malanowski, 1987Based on data from 361. - 395. K.; AC
116.535.A,EStephenson and Malanowski, 1987Based on data from 510. - 741. K. See also Kudchadker and Zwolinski, 1966.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference Comment
79.74341.9DSCTozaki, Inaba, et al., 2003AC
76.57343.5N/ADomalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
122.18338.7Domalski and Hearing, 1996CAL
222.93343.5

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
41.376338.65crystaline, IIcrystaline, ICompany, 1973DH
76.567343.45crystaline, IliquidCompany, 1973DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
122.2338.65crystaline, IIcrystaline, ICompany, 1973DH
222.9343.45crystaline, IliquidCompany, 1973DH

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:


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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 «mu»m, 40. C @ 1. min, 4. K/min; Tend: 310. C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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]

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]

Chickos and Hanshaw, 2004
Chickos, James S.; Hanshaw, William, Vapor Pressures and Vaporization Enthalpies of the n -Alkanes from C 31 to C 38 at T = 298.15 K by Correlation Gas Chromatography, J. Chem. Eng. Data, 2004, 49, 3, 620-630, https://doi.org/10.1021/je030236t . [all data]

Piacente, Fontana, et al., 1994
Piacente, Vincenzo; Fontana, Danilo; Scardala, Paolo, Enthalpies of Vaporization of a Homologous Series of n-Alkanes Determined from Vapor Pressure Measurements, J. Chem. Eng. Data, 1994, 39, 2, 231-237, https://doi.org/10.1021/je00014a009 . [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]

Kudchadker and Zwolinski, 1966
Kudchadker, A.P.; Zwolinski, B.J., Vapor Pressure and Boiling Points of Normal Alkanes, C 21 to C 100 ., J. Chem. Eng. Data, 1966, 11, 2, 253-255, https://doi.org/10.1021/je60029a039 . [all data]

Tozaki, Inaba, et al., 2003
Tozaki, Ken-ichi; Inaba, Hideaki; Hayashi, Hideko; Quan, Chanhji; Nemoto, Norio; Kimura, Tsunehisa, Phase transitions of n-C32H66 measured by means of high resolution and super-sensitive DSC, Thermochimica Acta, 2003, 397, 1-2, 155-161, https://doi.org/10.1016/S0040-6031(02)00273-3 . [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]

Company, 1973
Company, J.C., Measurement and interpretation of crystallization equilibriums of heavy paraffin and aromatic hydrocarbon solutions, Chem. Eng. Sci., 1973, 28, 318-323. [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, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References