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1,3,6-Trioxocane

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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:
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
Deltafgas-111.7 ± 0.29kcal/molCcrBystrm and Mansson, 1982ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.97550.Dorofeeva O.V., 1992p=1 bar.; GT
12.51100.
16.63150.
21.06200.
28.411273.15
31.1 ± 1.1298.15
31.269300.
41.663400.
50.652500.
58.021600.
64.070700.
69.099800.
73.327900.
76.9071000.
79.9591100.
82.5671200.
84.8061300.
86.7331400.
88.3991500.

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

Quantity Value Units Method Reference Comment
Deltafliquid-123.32 ± 0.29kcal/molCcrBystrm and Mansson, 1982 
Quantity Value Units Method Reference Comment
Deltacliquid-688.52 ± 0.24kcal/molCcrBystrm and Mansson, 1982Corresponding «DELTA»fliquid = -123.32 kcal/mol (simple calculation by NIST; no Washburn corrections)

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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Deltavap11.66kcal/molN/AMajer and Svoboda, 1985 
Deltavap11.66 ± 0.050kcal/molCBystrm and Mansson, 1982ALS
Deltavap11.7kcal/molN/ABystrm and Mansson, 1982DRB
Deltavap11.7 ± 0.05kcal/molCBystr«65533»m and M«65533»nsson, 1982AC

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

1,3,6,9,11,14-Hexaoxacyclohexadecane = 21,3,6-Trioxocane

By formula: C10H20O6 = 2C5H10O3

Quantity Value Units Method Reference Comment
Deltar6.9 ± 0.37kcal/molEqkYamashita, Mayumi, et al., 1980liquid phase; solvent: CH2Cl2

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 by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference
9.23EICollin and Conde, 1966

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H3O+13.16?EICollin and Conde, 1966 
C2H4O+10.03?EICollin and Conde, 1966 
C3H6O+11.4?EICollin and Conde, 1966 
C4H8O2+9.92CH2OEICollin and Conde, 1966 

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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118143

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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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.

Bystrm and Mansson, 1982
Bystrm, K.; Mansson, M., Enthalpies of formation of some cyclic 1,3- and 1,4-Di- and poly-ethers: Thermochemical strain in the -O-C-O and -O-C-C-O- groups, J. Chem. Soc. Perkin Trans. 2, 1982, 565. [all data]

Dorofeeva O.V., 1992
Dorofeeva O.V., Ideal gas thermodynamic properties of oxygen heterocyclic compounds. Part 2. Six-membered, seven-membered and eight-membered rings, Thermochim. Acta, 1992, 200, 121-150. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Bystr«65533»m and M«65533»nsson, 1982
Bystr«65533»m, Katarina; M«65533»nsson, Margret, Enthalpies of formation of some cyclic 1,3- and 1,4-di- and poly-ethers: thermochemical strain in the ?O?C?O? and ?O?C?C?O? groups, J. Chem. Soc., Perkin Trans. 2, 1982, 5, 565, https://doi.org/10.1039/p29820000565 . [all data]

Yamashita, Mayumi, et al., 1980
Yamashita, Y.; Mayumi, J.; Kawakami, Y.; Ito, K., Ring-chain equilibrium of macrocyclic formals, Macromolecules, 1980, 13, 1075-1080. [all data]

Collin and Conde, 1966
Collin, J.E.; Conde, G., L'ionisation et la dissociation des polyethers cycliques soumis a l'impact electronique, Bull. Classe Sci. Acad. Roy. Belg., 1966, 52, 978. [all data]


Notes

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