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2,4-Hexadiene, (E,Z)-

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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
Deltafgas48. ± 2.kJ/molChydFang and Rogers, 1992 

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

Quantity Value Units Method Reference Comment
Tboil354.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil356.62KN/AAnonymous, 1963Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Tfus177.1KN/AAnonymous, 1963Uncertainty assigned by TRC = 0.4 K; TRC

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:


Reaction 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

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

2,4-Hexadiene, (E,Z)- = 2,4-Hexadiene, (E,E)-

By formula: C6H10 = C6H10

Quantity Value Units Method Reference Comment
Deltar-4.60kJ/molEqkBuechele, Weitz, et al., 1984gas phase
Deltar-3.52kJ/molEqkPetrova-Kuminskaya, Roganov, et al., 1984gas phase; At 458 K, see Petrova-Kuminskaya, Baranov, et al., 1983

2Hydrogen + 2,4-Hexadiene, (E,Z)- = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Deltar-215. ± 2.kJ/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane

(Z),(Z)-2,4-Hexadiene = 2,4-Hexadiene, (E,Z)-

By formula: C6H10 = C6H10

Quantity Value Units Method Reference Comment
Deltar-3.93kJ/molEqkPetrova-Kuminskaya, Roganov, et al., 1984gas phase; At 458 K, see Petrova-Kuminskaya, Baranov, et al., 1983

cis-1,3-hexadiene = 2,4-Hexadiene, (E,Z)-

By formula: C6H10 = C6H10

Quantity Value Units Method Reference Comment
Deltar-14.6kJ/molEqkBuechele, Weitz, et al., 1984gas phase

2,4-Hexadiene, (E,Z)- = (E)-1,3-Hexadiene

By formula: C6H10 = C6H10

Quantity Value Units Method Reference Comment
Deltar13.6kJ/molEqkBuechele, Weitz, et al., 1984gas phase

2,4-Hexadiene, (E,Z)- = (Z),(Z)-2,4-Hexadiene

By formula: C6H10 = C6H10

Quantity Value Units Method Reference Comment
Deltar3.5kJ/molEqkBuechele, Weitz, et al., 1984gas phase

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

View reactions leading to C6H10+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
8.24 ± 0.05EIWolkoff, Holmes, et al., 1980LLK
8.26PERucker, Lang, et al., 1980LLK
8.25 ± 0.02PEBieri, Burger, et al., 1977LLK
8.22PEMasclet, Mouvier, et al., 1981Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H7+10.10 ± 0.05CH3EIWolkoff, Holmes, 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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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 NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

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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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-3426
NIST MS number 235284

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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSqualane70.654.Safina, Poznyak, et al., 1989He, Risorb (0.2-0.3 mm); Column length: 2. m
CapillarySE-3080.673.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
PackedSqualane27.653.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.654.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.655.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.656.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5636.4Xu, van Stee, et al., 200330. m/0.25 mm/1. «mu»m, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.673.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

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

Fang and Rogers, 1992
Fang, W.; Rogers, D.W., Enthalpy of hydrogenation of the hexadienes and cis- and trans-1,3,5-hexatriene, J. Org. Chem., 1992, 57, 2294-2297. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Anonymous, 1963
Anonymous, R., , E. I. Du Pont, 1963. [all data]

Buechele, Weitz, et al., 1984
Buechele, J.L.; Weitz, E.; Lewis, F.D., Laser-induced infrared multiphoton isomerization reactions of 2,4- and 1,3-hexadienes, J. Phys. Chem., 1984, 88, 868-876. [all data]

Petrova-Kuminskaya, Roganov, et al., 1984
Petrova-Kuminskaya, S.V.; Roganov, G.N.; Kabo, G.Ya., Enthalpies of formation and isomerization of alkadienes, Probl. Kalorim. Khim. Termodin., Dokl. Vses. Konf., 10th, 1984, 1, 234-236. [all data]

Petrova-Kuminskaya, Baranov, et al., 1983
Petrova-Kuminskaya, S.V.; Baranov, O.M.; Roganov, G.N.; Kabo, G.Ya., Equilibrium and thermodynamics of the isomerization of hexadienes, Neftekhimiya, 1983, 23, 489-494. [all data]

Wolkoff, Holmes, et al., 1980
Wolkoff, P.; Holmes, J.L.; Lossing, F.P., On the formation of cyclopentenium cations from all C6H10+ molecular ion structures, Can. J. Chem., 1980, 58, 251. [all data]

Rucker, Lang, et al., 1980
Rucker, C.; Lang, D.; Sauer, J.; Friege, H.; Sustmann, R., Reaktivitat substituierter 1,3-Butadiene in Diels-Alder-Reaktionen, Chem. Ber., 1980, 113, 1663. [all data]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]

Masclet, Mouvier, et al., 1981
Masclet, P.; Mouvier, G.; Bocquet, J.F., Effets electroniques et effets steriques dus a la substitution alcoyle dans les dienes conjugues, J. Chim. Phys., 1981, 78, 99. [all data]

Safina, Poznyak, et al., 1989
Safina, L.R.; Poznyak, T.I.; Lisitsyn, D.M.; Kiseleva, E.V.; Kovalev, G.I., Selective gas-chromatographic determination of trace unsaturated and aromatic-hydrocarbons in complex-mixtures, J. Appl. Chem. USSR (Engl. Transl.), 1989, 44, 5, 749-754. [all data]

Bredael, 1982
Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1982, 5, 6, 325-328, https://doi.org/10.1002/jhrc.1240050610 . [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References