Bullvalene

Formula: C₁₀H₁₀
Molecular weight: 130.1864
IUPAC Standard InChI:
InChI=1S/C10H10/c1-4-8-9-5-2-7(1)3-6-10(8)9/h1-10H

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IUPAC Standard InChIKey: UKFBVTJTKMSPMI-UHFFFAOYSA-N
CAS Registry Number: 1005-51-2
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Information on this page:
Other data available:
- Gas phase ion energetics data
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Gas phase thermochemistry data

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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
_fH°_gas	334.1 ± 3.3	kJ/mol	Ccb	Mansson and Sunner, 1981	ALS
Quantity	Value	Units	Method	Reference	Comment
S°_gas	337.1 ± 2.4	J/mol*K	N/A	Falk B., 1980	GT
S°_gas	336.6 ± 1.0	J/mol*K	N/A	Falk B., 1980	GT

Condensed phase thermochemistry data

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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
_fH°_solid	262.3 ± 3.3	kJ/mol	Ccb	Mansson and Sunner, 1981	ALS
Quantity	Value	Units	Method	Reference	Comment
_cH°_solid	-5626.5 ± 3.0	kJ/mol	Ccb	Mansson and Sunner, 1981	Corresponding «DELTA»_fHº_solid = 262.28 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity	Value	Units	Method	Reference	Comment
S°_{solid,1 bar}	174.66	J/mol*K	N/A	Falk B., 1980	DH

Constant pressure heat capacity of solid

C_p,solid (J/mol*K)	Temperature (K)	Reference	Comment
190.38	298.15	Falk B., 1980	T = 5 to 450 K.; DH

Phase change data

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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
T_triple	366.5	K	N/A	Falk, 1980	Uncertainty assigned by TRC = 0.1 K; TRC
Quantity	Value	Units	Method	Reference	Comment
_subH°	71.83	kJ/mol	C	Mansson and Sunner, 1981	ALS
_subH°	71.8	kJ/mol	N/A	Mansson and Sunner, 1981	DRB
_subH°	71.8	kJ/mol	C	Mansson and Sunner, 1981	AC

Enthalpy of fusion

_fusH (kJ/mol)	Temperature (K)	Reference	Comment
15.250	366.5	Falk B., 1980	DH
15.25	366.5	Domalski and Hearing, 1996	AC

Entropy of fusion

_fusS (J/mol*K)	Temperature (K)	Reference	Comment
41.61	366.5	Falk B., 1980	DH

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:

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Notes

Mansson and Sunner, 1981
Mansson, M.; Sunner, S., Enthalpy of formation and strain energy of bullvalene (tricyclo[3.3.2.0^4,6]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]

Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, References

Symbols used in this document:

C_p,solid	Constant pressure heat capacity of solid
S°_gas	Entropy of gas at standard conditions
S°_{solid,1 bar}	Entropy of solid at standard conditions (1 bar)
T_triple	Triple point temperature
_cH°_solid	Enthalpy of combustion of solid at standard conditions
_fH°_gas	Enthalpy of formation of gas at standard conditions
_fH°_solid	Enthalpy of formation of solid at standard conditions
_fusH	Enthalpy of fusion
_fusS	Entropy of fusion
_subH°	Enthalpy of sublimation at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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