Furfural

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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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
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
Δfgas-149.6kJ/molN/AAvramescu and Isagescu, 1978Value computed using ΔfHliquid° value of -200.2 kj/mol from Avramescu and Isagescu, 1978 and ΔvapH° value of 50.63±0.42 kj/mol from missing citation.; DRB
Δfgas-151.04kJ/molCmKudchadker and Kudchadker, 1975ALS
Δfgas-144.3kJ/molN/AMiller, 1936Value computed using ΔfHliquid° value of -194.9 kj/mol from Miller, 1936 and ΔvapH° value of 50.63±0.42 kj/mol from missing citation.; DRB
Δfgas-151.4kJ/molN/ALandrieu, Baylocq, et al., 1929Value computed using ΔfHliquid° value of -202 kj/mol from Landrieu, Baylocq, et al., 1929 and ΔvapH° value of 50.63±0.42 kj/mol from missing citation.; DRB

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
46.95100.Kudchadker S.A., 1975GT
56.92150.
69.35200.
90.68273.15
98.09298.15
98.63300.
125.94400.
148.11500.
165.50600.
179.15700.
190.02800.
198.79900.
205.971000.
211.911100.
216.871200.
221.041300.
224.581400.
227.601500.

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
Tboil434.7 ± 0.4KAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus234.5KN/ATimmermans, 1922Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Ttriple235.1KN/AMiller, 1936, 2Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Tc670.KN/AN/AUncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Pc55.10barN/AN/AUncertainty assigned by TRC = 0.9806 bar; TRC
Quantity Value Units Method Reference Comment
Δvap50.7 ± 0.2kJ/molGSEmel'yanenko, Dabrowska, et al., 2007Based on data from 277. to 323. K.; AC
Δvap50.7 ± 0.2kJ/molEBHauschild, Wu, et al., 1987Based on data from 366. to 394. K. See also Emel'yanenko, Dabrowska, et al., 2007.; AC
Δvap50.63 ± 0.42kJ/molVMathews, 1926Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 43.22 ± 0.88 kJ/mol; ALS
Δvap50.6 ± 0.4kJ/molEBMathews, 1926Based on data from 329. to 434. K. See also Emel'yanenko, Dabrowska, et al., 2007.; AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
363.20.087Weast and Grasselli, 1989BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
44.7372.AStephenson and Malanowski, 1987Based on data from 357. to 435. K.; AC
48.2344.N/AMatthews, Sumner, et al., 1950Based on data from 329. to 433. K. See also Boublik, Fried, et al., 1984.; AC
47.6380.N/AEvans and Aylesworth, 1926Based on data from 365. to 443. K. See also Boublik, Fried, et al., 1984.; 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
329.02 to 433.904.093551430.133-84.449Matthews, Sumner, et al., 1950, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
14.37235.1Domalski and Hearing, 1996AC
14.368235.1Miller, 1935DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
61.1235.1Miller, 1935DH

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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)9.22 ± 0.01eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.22PEKlapstein, MacPherson, et al., 1990LL
9.50 ± 0.05EILinda, Marino, et al., 1971LLK
9.22PEDewar and Worley, 1969RDSH
9.21 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
9.22PEKlapstein, MacPherson, et al., 1990Vertical value; LL

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.

Avramescu and Isagescu, 1978
Avramescu, F.; Isagescu, D.A., Heats of combustion of mono- and difurfurylidene acetone, Rev. Roum. Chim., 1978, 23, 655-659. [all data]

Kudchadker and Kudchadker, 1975
Kudchadker, S.A.; Kudchadker, A.P., Thermodynamic properties of oxygen compounds. III. Benzaldehyde and furfural (2-furaldehyde), Ber. Bunsenges. Phys. Chem., 1975, 12, 432-437. [all data]

Miller, 1936
Miller, P., The free energy of furfural and some of its derivatives, Iowa State Coll. J. Sci., 1936, 10, 91-93. [all data]

Landrieu, Baylocq, et al., 1929
Landrieu, P.; Baylocq, F.; Johnson, J.R., Etude thermochimique dans la serie furanique, Bull. Soc. Chim. France, 1929, 45, 36-49. [all data]

Kudchadker S.A., 1975
Kudchadker S.A., Thermodynamic properties of oxygen compounds. III. Benzaldehyde and furfural (2-furaldehyde), Thermochim. Acta, 1975, 12, 432-437. [all data]

Timmermans, 1922
Timmermans, J., Investigation of the Freezing Point of Organic Substances VII, Bull. Soc. Chim. Belg., 1922, 31, 389. [all data]

Miller, 1936, 2
Miller, P., The Free Energy of Furfural and Some of Its Derivatives, Iowa State Coll. J. Sci., 1936, 10, 91-3. [all data]

Emel'yanenko, Dabrowska, et al., 2007
Emel'yanenko, Vladimir N.; Dabrowska, Aldona; Hertel, Marcus O.; Scheuren, Hans; Sommer, Karl, Vapor Pressures, Enthalpies of Vaporization, and Limiting Activity Coefficients in Water at 100 °C of 2-Furanaldehyde, Benzaldehyde, Phenylethanal, and 2-Phenylethanol, J. Chem. Eng. Data, 2007, 52, 2, 468-471, https://doi.org/10.1021/je060406c . [all data]

Hauschild, Wu, et al., 1987
Hauschild, Torsten; Wu, Huey S.; Sandler, Stanley I., Vapor-liquid equilibrium of the mixtures 2-furaldehyde/1-butanol and 2-furaldehyde/4-methyl-2-pentanone, J. Chem. Eng. Data, 1987, 32, 2, 226-229, https://doi.org/10.1021/je00048a028 . [all data]

Mathews, 1926
Mathews, J.H., The accurate measurement of heats of vaporization of liquids, J. Am. Chem. Soc., 1926, 48, 562-576. [all data]

Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P., Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [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]

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]

Matthews, Sumner, et al., 1950
Matthews, J.B.; Sumner, J.F.; Moelwyn-Hughes, E.A., The vapour pressures of certain liquids, Trans. Faraday Soc., 1950, 46, 797, https://doi.org/10.1039/tf9504600797 . [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]

Evans and Aylesworth, 1926
Evans, W.V.; Aylesworth, M.B., Some critical constants of furfural, Ind. Eng. Chem., 1926, 18, 1, 24-27, https://doi.org/10.1021/ie50193a013 . [all data]

Matthews, Sumner, et al., 1950, 2
Matthews, J.B.; Sumner, J.F.; Moelwyn-Hughes, E.A., The Vapour Pressures of Certain Liquids, Trans. Faraday Soc., 1950, 46, 797-803, https://doi.org/10.1039/tf9504600797 . [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]

Miller, 1935
Miller, P., The free energy of furfural and some of its derivatives, Iowa State Coll. J. Sci., 1935, 10, 91-93. [all data]

Klapstein, MacPherson, et al., 1990
Klapstein, D.; MacPherson, C.D.; O'Brien, R.T., The photoelectron spectra and electronic structure of 2-carbonyl furans, Can. J. Chem., 1990, 68, 747. [all data]

Linda, Marino, et al., 1971
Linda, P.; Marino, G.; Pignataro, S., A comparison of sensitivities to substituent effects of five- membered heteroaromatic rings in gas phase ionization, J. Chem. Soc. B, 1971, 1585. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]


Notes

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