2,4-Hexadiene, 2,5-dimethyl-

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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
Δfgas-4.59 ± 0.20kcal/molCcrSteele, Chirico, et al., 1990 

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 as indicated in comments:
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
Δfliquid-15.09 ± 0.20kcal/molCcrSteele, Chirico, et al., 1990ALS
Quantity Value Units Method Reference Comment
Δcliquid-1215.53 ± 0.17kcal/molCcrSteele, Chirico, et al., 1990Corresponding Δfliquid = -15.09 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
109.7298.15Steele, Chirico, et al., 1990Authors give Cp/R = 55.2. This value appears too large by a factor of two. Actual Cp should be around 229.5 J/mol*K.; DH

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil407. ± 2.KAVGN/AAverage of 13 out of 14 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus287.1 ± 0.6KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Δvap10.50 ± 0.01kcal/molVSteele, Chirico, et al., 1990ALS

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 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

Ionization energy determinations

IE (eV) Method Reference Comment
7.67PEMasclet, Mouvier, et al., 1981LLK
7.65PEBeez, Bieri, et al., 1973LLK
7.91 ± 0.04EIFranklin and Mogenis, 1967RDSH
7.67PEWerstiuk, Clark, et al., 1990Vertical value; LL

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+26.5 ± 0.1?EIFranklin and Mogenis, 1967RDSH
C3H5+14.27 ± 0.03?EIFranklin and Mogenis, 1967RDSH
C3H7+12.23 ± 0.06?EIFranklin and Mogenis, 1967RDSH
C4H5+14.60 ± 0.04?EIFranklin and Mogenis, 1967RDSH
C4H7+13.03 ± 0.02?EIFranklin and Mogenis, 1967RDSH
C5H7+12.88 ± 0.03C2H4+CH3EIFranklin and Mogenis, 1967RDSH
C6H5+16.1 ± 0.1?EIFranklin and Mogenis, 1967RDSH
C6H7+14.42 ± 0.05?EIFranklin and Mogenis, 1967RDSH
C6H9+11.7 ± 0.1?EIFranklin and Mogenis, 1967RDSH
C7H11+10.80 ± 0.03CH3EIFranklin and Mogenis, 1967RDSH

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 Sadtler Research Labs Under US-EPA Contract
Source reference No.222124 (NIST/EPA/NIH MS Database)
State gas

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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Due to licensing restrictions, this spectrum cannot be downloaded.

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.
NIST MS number 1481

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.


UV/Visible 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Forbes, Shilton, et al., 1964
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 7337
Instrument Unicam SP 500, Beckman DU, Cary 14
Melting point 14
Boiling point 134.5

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Notes

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

Steele, Chirico, et al., 1990
Steele, W.V.; Chirico, R.D.; Nguyen, A.; Hossenlopp, I.A.; Smith, N.K., Determination of ideal-gas enthalpies of formation for key compounds, Am. Inst. Chem. Eng. Symp. Ser. (AIChE Symp. Ser.), 1990, 138-154. [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]

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]

Franklin and Mogenis, 1967
Franklin, J.L.; Mogenis, A., An electron impact study of ions from several dienes, J. Phys. Chem., 1967, 71, 2820. [all data]

Werstiuk, Clark, et al., 1990
Werstiuk, N.H.; Clark, K.B.; Leigh, W.J., Conformational analysis and structure elucidation of 2,3-dimethyl and 2,4-dimethyl-2,4-hexadienes by AM1 and He(I) ultraviolet photoelectron spectroscopy, Can. J. Chem., 1990, 68, 2078. [all data]

Forbes, Shilton, et al., 1964
Forbes, W.F.; Shilton, R.; Balasubramanian, A., The ultraviolet absorption spectra of some conjugated dienes, J. Org. Chem., 1964, 29, 3527-3531. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References