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Hexanal

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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 by: Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
liquid280.3J/mol*KN/AVasil'ev, Bykova, et al., 1991 

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
210.4298.15Vasil'ev, Bykova, et al., 1991T = 11 to 300 K.

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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil402. ± 4.KAVGN/AAverage of 12 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus216.9KN/AAnonymous, 1953Uncertainty assigned by TRC = 2. K; TRC
Tfus211.9KN/ATimmermans, 1953Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Ttriple214.93KN/AVasil'ev, Bykova, et al., 1991, 2Uncertainty assigned by TRC = 0.06 K; Found by melting point decrease depending on fusion part. Authors beleived there was liquid-to-liquid transition; TRC
Quantity Value Units Method Reference Comment
Tc592.8KN/AGude and Teja, 1994Uncertainty assigned by TRC = 2.5 K; by the sealed ampule method; TRC
Tc591.0KN/ATeja and Rosenthal, 1990Uncertainty assigned by TRC = 0.8 K; TRC
Quantity Value Units Method Reference Comment
Pc34.60barN/ATeja and Rosenthal, 1990Uncertainty assigned by TRC = 0.50 bar; TRC
Quantity Value Units Method Reference Comment
rhoc2.65mol/lN/AGude and Teja, 1994Uncertainty assigned by TRC = 0.05 mol/l; by the sealed ampule method; TRC
Quantity Value Units Method Reference Comment
Deltavap42.5 ± 0.4kJ/molGSVerevkin, Krasnykh, et al., 2003Based on data from 287. - 309. K.; AC
Deltavap42.3 ± 0.1kJ/molN/AD'yakova, Korichev, et al., 1981AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
301.20.016Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
40.8337.EBPalczewska-Tulinska and Oracz, 2006Based on data from 322. - 402. K.; AC
41.0330.N/AMarkovnik, Sachek, et al., 1979Based on data from 315. - 402. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
13.330214.94Vasil'ev, Bykova, et al., 1991DH

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
62.0214.94Vasil'ev, Bykova, et al., 1991DH

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:


Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
1.9 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species. Value at T = 303. K.
4.96500.MN/AThe data from Table 1 by missing citation was used to redo the regression analysis. The data for acetone in their Table 2 is wrong.
4.7 MButtery, Ling, et al., 1969 

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

Quantity Value Units Method Reference Comment
IE (evaluated)9.72 ± 0.05eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.80EIMorgan, Derrick, et al., 1980LLK
9.62 ± 0.02PEAshmore and Burgess, 1978LLK
9.722 ± 0.005PEHernandez, Masclet, et al., 1977LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H4O+11.60C4H8EIMorgan, Derrick, et al., 1980LLK
C3H6O+10.20C3H6EIMorgan, Derrick, et al., 1980LLK
C3H6O+9.72C3H6EIHolmes and Lossing, 1980LLK
C4H8+10.70C2H4OEIMorgan, Derrick, et al., 1980LLK
C4H8O+10.00C2H4EIMorgan, Derrick, et al., 1980LLK
C6H10+9.80H2OEIMorgan, Derrick, et al., 1980LLK

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 NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

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


Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics 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

View image of digitized spectrum (can be printed in landscape orientation).

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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- 941
NIST MS number 228851

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.


References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics 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.

Vasil'ev, Bykova, et al., 1991
Vasil'ev, V.G.; Bykova, T.A.; Lebedev, B.V., Thermodynamics of hexanal at 0-330K, Zhur. Fiz. Khim., 1991, 65(1), 51-54. [all data]

Anonymous, 1953
Anonymous, R., , Physical Properties of Chemical Substances, Dow Chemical Company, 1953. [all data]

Timmermans, 1953
Timmermans, J., Physical Constants of Crystaline Organic Compounds, Mass on & Cie: Paris, France, 1953. [all data]

Vasil'ev, Bykova, et al., 1991, 2
Vasil'ev, V.G.; Bykova, T.A.; Lebedev, B.V., Thermodynamics of hexanal at 0-330 K, Zh. Fiz. Khim., 1991, 65, 51-4. [all data]

Gude and Teja, 1994
Gude, M.T.; Teja, A.S., The Critical Properties of Several n-Alkanals, Tetralin and NMP, Experimental Results for DIPPR 1990-91 Projects on Phase Equilibria and Pure Component Properties, 1994, 1994, DIPPR Data Series No. 2, p.174-83. [all data]

Teja and Rosenthal, 1990
Teja, A.S.; Rosenthal, D.J., The Critical Pressures and Temperatures of Twelve Substances Using A Low Residence Time Flow Apparatus, AIChE Symp. Ser., 1990, 86, 279, 133-7. [all data]

Verevkin, Krasnykh, et al., 2003
Verevkin, Sergey P.; Krasnykh, Eugen L.; Vasiltsova, Tatiana V.; Koutek, Bohumir; Doubsky, Jan; Heintz, Andreas, Vapor pressures and enthalpies of vaporization of a series of the linear aliphatic aldehydes, Fluid Phase Equilibria, 2003, 206, 1-2, 331-339, https://doi.org/10.1016/S0378-3812(03)00035-9 . [all data]

D'yakova, Korichev, et al., 1981
D'yakova, G.N.; Korichev, G.L.; Korkhova, A.D.; Vasil'eva, T.F.; Vasil'ev, I.A., Zh. Prikl. Khim. (Leningrad), 1981, 54, 1644. [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]

Palczewska-Tulinska and Oracz, 2006
Palczewska-Tulinska, Marcela; Oracz, Pawel, Vapor Pressures of Hexanal, 2-Methylcyclohexanone, and 2-Cyclohexen-1-one, J. Chem. Eng. Data, 2006, 51, 2, 639-641, https://doi.org/10.1021/je0504358 . [all data]

Markovnik, Sachek, et al., 1979
Markovnik, V.S.; Sachek, A.I.; Peshchenko, A.D.; Shvaro, O.V.; Andreevskii, D.N.; Olizarevich, N.M., Termodin. Org. Soedin., 1979, 107. [all data]

Buttery, Ling, et al., 1969
Buttery, R.G.; Ling, L.C.; Guadagni, D.G., Volatilities Aldehydes, Ketones, and Esters in Dilute Water Solution, J. Agric. Food Chem., 1969, 17, 385-389. [all data]

Morgan, Derrick, et al., 1980
Morgan, R.P.; Derrick, P.J.; Loudon, A.G., Kinetics and mechanisms of the decompositions of the molecular ions of pentanal and its monomethyl- substituted homologues in the picosecond to microsecond time interval following field ionization, J. Chem. Soc. Perkin Trans. 2, 1980, 306. [all data]

Ashmore and Burgess, 1978
Ashmore, F.S.; Burgess, A.R., Photoelectron spectra of the unbranched C5-C7 alkenes, aldehydes and ketones, J. Chem. Soc. Faraday Trans. 2, 1978, 74, 734. [all data]

Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G., Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques, J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]

Holmes and Lossing, 1980
Holmes, J.L.; Lossing, F.P., Gas-phase heats of formation of keto and enol ions of carbonyl compounds., J. Am. Chem. Soc., 1980, 102, 1591. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References