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Bullvalene

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, UV/Visible spectrum, References, Notes

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
Deltafgas334.1 ± 3.3kJ/molCcbMansson and Sunner, 1981ALS
Quantity Value Units Method Reference Comment
gas337.1 ± 2.4J/mol*KN/AFalk B., 1980GT
gas336.6 ± 1.0J/mol*KN/AFalk B., 1980GT

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
Deltafsolid262.3 ± 3.3kJ/molCcbMansson and Sunner, 1981ALS
Quantity Value Units Method Reference Comment
Deltacsolid-5626.5 ± 3.0kJ/molCcbMansson and Sunner, 1981Corresponding «DELTA»fsolid = 262.28 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar174.66J/mol*KN/AFalk B., 1980DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
190.38298.15Falk B., 1980T = 5 to 450 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Ttriple366.5KN/AFalk, 1980Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Deltasub71.83kJ/molCMansson and Sunner, 1981ALS
Deltasub71.8kJ/molN/AMansson and Sunner, 1981DRB
Deltasub71.8kJ/molCMansson and Sunner, 1981AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
15.250366.5Falk B., 1980DH
15.25366.5Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
41.61366.5Falk B., 1980DH

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

View reactions leading to C10H10+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
8.13PEBodor, Dewar, et al., 1970RDSH
8.05PEBischof, Gleiter, et al., 1970RDSH

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, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

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Source Vagt and Crigee, 1966
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. 19917
Instrument Zeiss PMQ II
Melting point 95-96

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, UV/Visible spectrum, Notes

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

Mansson and Sunner, 1981
Mansson, M.; Sunner, S., Enthalpy of formation and strain energy of bullvalene (tricyclo[3.3.2.04,6]deca-2,7,9-triene); a calorimetric study, J. Chem. Thermodyn., 1981, 13, 671-675. [all data]

Falk B., 1980
Falk B., Heat capacity and thermodynamic properties of tricyclo[3.3.2.0(4,6)]deca-2,7,9-triene (bullvalene) between 5 and 450 K, J. Chem. Thermodyn., 1980, 12, 967-974. [all data]

Falk, 1980
Falk, B., Heat capacity and thermodynamic properties of tricyclo(3.3.2)deca-2,7,9- triene(bullvalene) between 5 and 450 k, J. Chem. Thermodyn., 1980, 12, 967. [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Bodor, Dewar, et al., 1970
Bodor, N.; Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. III. Ionization potentials of some cyclic hydrocarbons and their derivatives, and heats of formation and ionization potentials calculated by the MINDO SCF MO method, J. Am. Chem. Soc., 1970, 92, 19. [all data]

Bischof, Gleiter, et al., 1970
Bischof, P.; Gleiter, R.; Heilbronner, E.; Hornung, V.; Schroder, G., The conjugative interaction between «pi»-orbitals and Walsh-e-orbitals in bullvalene and related systems, Helv. Chim. Acta, 1970, 53, 1645. [all data]

Vagt and Crigee, 1966
Vagt, G.; Crigee, R., UV atlas of organic compounds, 1966, 1, A1/9. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, UV/Visible spectrum, References