Pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8,11-dione

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

Quantity Value Units Method Reference Comment
Δfsolid-47.39kcal/molCcbCookson, Crundwell, et al., 1964 
Quantity Value Units Method Reference Comment
Δcsolid-1328.77kcal/molCcbCookson, Crundwell, et al., 1964Corresponding Δfsolid = -47.37 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Ttriple516.8KN/AWeinstein, Leffler, et al., 1984Crystal phase 1 phase; Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Δsub22.1 ± 0.24kcal/molMEJiménez, Roux, et al., 1999AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Method Reference Comment
1.25516.8DSCJiménez, Roux, et al., 1999AC
0.942516.8DSCWeinstein, Leffler, et al., 1984, 2There is a large difference in the experimental enthalpies and transition temperature reported by the two research groups for the solid/solid transition around 355 K; AC

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 by: Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Ionization energy determinations

IE (eV) Method Reference Comment
9.1PEMarchand, Kaya, et al., 1984Vertical value

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 Chuck Anderson, Aldrich Chemical Co.
NIST MS number 108439

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References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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.

Cookson, Crundwell, et al., 1964
Cookson, R.C.; Crundwell, E.; Hill, R.R.; Hudec, J., 586. Photochemical cyclisation of Diels-Alder adducts., J. Chem. Soc., 1964, 3062-3075. [all data]

Weinstein, Leffler, et al., 1984
Weinstein, D.I.; Leffler, A.J.; Currie, J.A., Phase Transitions in Bicyclic Compounds, Mol. Cryst. Liq. Cryst., 1984, 104, 95. [all data]

Jiménez, Roux, et al., 1999
Jiménez, P.; Roux, M.V.; Dávalos, J.Z.; Abboud, J.-L.M.; Molina, M.T., Structural effects on the thermochemical properties of cycloalkanones. III. Enthalpy of combustion, vapour pressures, and enthalpy of sublimation, and standard enthalpy of formation in the gaseous phase of pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione, The Journal of Chemical Thermodynamics, 1999, 31, 2, 263-271, https://doi.org/10.1006/jcht.1998.0450 . [all data]

Weinstein, Leffler, et al., 1984, 2
Weinstein, D.I.; Leffler, A.J.; Currie, J.A., Phase Transitions In Bicyclic Compounds, Molecular Crystals and Liquid Crystals, 1984, 104, 1-2, 95-109, https://doi.org/10.1080/00268948408070401 . [all data]

Marchand, Kaya, et al., 1984
Marchand, A.P.; Kaya, R.; Baker, A.D., A photoelectron spectroscopic study of proximity effects in 8,11-disubstituted pentacyclo(5.4.0.02,6.03,10.05,9)undecanes, Tetrahedron Lett., 1984, 25, 795. [all data]


Notes

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