Cubane
- Formula: C8H8
- Molecular weight: 104.1491
- IUPAC Standard InChI: InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H
- IUPAC Standard InChIKey: TXWRERCHRDBNLG-UHFFFAOYSA-N
- CAS Registry Number: 277-10-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase thermochemistry data
Go To: Top, Phase change data, 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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | Ccb | Kybett, Carroll, et al., 1966 | uncertain value: 148.7 ± 1.0 kcal/mol; ALS | ||
| ΔfH°gas | 142.7 ± 1.2 | kcal/mol | Ccb | Kybett, Carroll, et al., 1966, 2 | Value recomputed with updated enthalpy of sublimation from Bashir-Hashemi, Chickos, et al., 2004. The value used in the original paper is now deemed unreliable. |
Phase change data
Go To: Top, Gas phase thermochemistry data, 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:
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔvapH° | 10.7 ± 0.2 | kcal/mol | CGC | Bashir-Hashemi, Chickos, et al., 2004 | AC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔsubH° | 13.2 ± 0.48 | kcal/mol | AC+CGC | Bashir-Hashemi, Chickos, et al., 2004 | AC |
| ΔsubH° | ME | Kybett, Carroll, et al., 1966, 2 | uncertain value: 19.2 ± 0.38 kcal/mol; in Ref. Diky, Frenkel, et al., 2003 the authors state that the value of 80.3 kJ/mole from Kybett, Carroll, et al., 1966, 2 pertains to the average temperature and not to 298 K. The authors give a value of 79.1±1.7 for the 298 K value; AC |
Enthalpy of sublimation
| ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 19.2 ± 0.4 | 239. | V | Kybett, Carroll, et al., 1966 | ALS |
Enthalpy of fusion
| ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 2.1 | 404.9 | AC | White, Wasylishen, et al., 1992 | AC |
Entropy of fusion
| ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 3.604 | 394. | White, Wasylishen, et al., 1992, 2 | CAL |
| 5.136 | 404.9 |
Enthalpy of phase transition
| ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 1.420 | 395.04 | crystaline, II | crystaline, I | White, Wasylishen, et al., 1992 | DH |
| 2.079 | 404.9 | crystaline, I | liquid | White, Wasylishen, et al., 1992 | DH |
Entropy of phase transition
| ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 3.674 | 395.04 | crystaline, II | crystaline, I | White, Wasylishen, et al., 1992 | DH |
| 5.43 | 404.9 | crystaline, I | liquid | White, Wasylishen, et al., 1992 | DH |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Kybett, Carroll, et al., 1966
Kybett, B.D.; Carroll, S.; Natalis, P.; Bonnell, D.W.; Margrave, J.L.; Franklin, J.L.,
Thermodynamic properties of cubane,
J. Am. Chem. Soc., 1966, 88, 626. [all data]
Kybett, Carroll, et al., 1966, 2
Kybett, B.D.; Carroll, S.; Natalis, P.; Bonnell, D.W.; Margrave, J.L.; Franklin, J.L.,
Thermodynamic Properties of Cubane,
J. Am. Chem. Soc., 1966, 88, 3, 626-626, https://doi.org/10.1021/ja00955a056
. [all data]
Bashir-Hashemi, Chickos, et al., 2004
Bashir-Hashemi, A.; Chickos, James S.; Hanshaw, William; Zhao, Hui; Farivar, Behzad S.; Liebman, Joel F.,
The enthalpy of sublimation of cubane,
Thermochimica Acta, 2004, 424, 1-2, 91-97, https://doi.org/10.1016/j.tca.2004.05.022
. [all data]
Diky, Frenkel, et al., 2003
Diky, Vladimir V.; Frenkel, Michael; Karpushenkava, Larisa S.,
Thermodynamics of sublimation of cubane: natural anomaly or experimental error?,
Thermochimica Acta, 2003, 408, 1-2, 115-121, https://doi.org/10.1016/S0040-6031(03)00318-6
. [all data]
White, Wasylishen, et al., 1992
White, M.A.; Wasylishen, R.E.; Eaton, P.E.; Xiong, Y.; Pramod, K.; Nodari, N.,
Orientational disorder in solid cubane: a thermodynamic and 13C NMR study,
J. Phys. Chem., 1992, 96(1), 421-425. [all data]
White, Wasylishen, et al., 1992, 2
White, M.A.; Wasylishen, R.E.; Eaton, P.E.; Xiong, Y.; Pramod, K.; Nodari, N.,
Orientational disorder in solid cubane: a thermodynamic and carbon-13 NMR study,
J. Phys. Chem., 1992, 96, 1, 421, https://doi.org/10.1021/j100180a078
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, References
- Symbols used in this document:
ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.