1,3,5-Heptatriene, (E,E)-

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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 as indicated in comments:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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Individual Reactions

C7H9- + Hydrogen cation = 1,3,5-Heptatriene, (E,E)-

By formula: C7H9- + H+ = C7H10

Quantity Value Units Method Reference Comment
Δr1526. ± 13.kJ/molD-EAZimmerman, Gygax, et al., 1978gas phase; Acid: 1,3,5-heptatriene; B
Quantity Value Units Method Reference Comment
Δr1500. ± 14.kJ/molH-TSZimmerman, Gygax, et al., 1978gas phase; Acid: 1,3,5-heptatriene; B

(E,Z)-1,3,5-heptatriene = 1,3,5-Heptatriene, (E,E)-

By formula: C7H10 = C7H10

Quantity Value Units Method Reference Comment
Δr-3.5 ± 0.2kJ/molEqkEgger and James, 1971gas phase; At 200 °C; ALS

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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C7H10+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
7.96 ± 0.02PEAllan, Dannacher, et al., 1980LLK
8.07PEBeez, Bieri, et al., 1973LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H5+12.3 ± 0.15?PEAllan, Dannacher, et al., 1980LLK
C7H7+12.2 ± 0.15?PEAllan, Dannacher, et al., 1980LLK
C7H8+12.4 ± 0.15?PEAllan, Dannacher, et al., 1980LLK

De-protonation reactions

C7H9- + Hydrogen cation = 1,3,5-Heptatriene, (E,E)-

By formula: C7H9- + H+ = C7H10

Quantity Value Units Method Reference Comment
Δr1526. ± 13.kJ/molD-EAZimmerman, Gygax, et al., 1978gas phase; Acid: 1,3,5-heptatriene; B
Quantity Value Units Method Reference Comment
Δr1500. ± 14.kJ/molH-TSZimmerman, Gygax, et al., 1978gas phase; Acid: 1,3,5-heptatriene; B

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

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5MS781.Pino, Mesa, et al., 200530. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1005.Horiuchi, Umano, et al., 199860. m/0.25 mm/1. μm, He, 3. K/min, 200. C @ 40. min; Tstart: 50. C

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, Notes

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

Zimmerman, Gygax, et al., 1978
Zimmerman, A.H.; Gygax, R.; Brauman, J.I., Electron photodetachment spectroscopy of polyene anions. Electron affinities of pentadienyl and heptatrienyl radicals, J. Am. Chem. Soc., 1978, 100, 5595. [all data]

Egger and James, 1971
Egger, K.W.; James, T.Li., Thermodynamic data from equilibrium studies of the nitric oxide catalyzed isomerization of 1,3,5-heptatriene in the gas phase, J. Chem. Soc. B, 1971, 348-350. [all data]

Allan, Dannacher, et al., 1980
Allan, M.; Dannacher, J.; Maier, J.P., Radiative and fragmentation decay of the cations of trans- and cis 1,3,5-hexatriene of all trans-1,3,5-heptatriene in the A(π-1) states, studied by emission photoelectron-photoion coincidence spectroscopy, J. Chem. Phys., 1980, 73, 3114. [all data]

Beez, Bieri, et al., 1973
Beez, M.; Bieri, G.; Bock, H.; Heilbronner, E., The ionization potentials of butadiene, hexatriene, andtheir methyl derivatives: evidence for through space interaction between double bond π-orbitals and non-bonded pseudo-π orbitals of methyl groups?, Helv. Chim. Acta, 1973, 56, 1028. [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Horiuchi, Umano, et al., 1998
Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 1998, 46, 12, 5232-5237, https://doi.org/10.1021/jf980482m . [all data]


Notes

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