Pentacyclo[18.2.2.2(9,12).0(4,15).0(6,17)]hexacosa-4,6(17),9,11,15,20,22,23,25-nonane
- Formula: C26H26
- Molecular weight: 338.4846
- IUPAC Standard InChI: InChI=1S/C26H26/c1-2-21-10-14-25-17-24-13-9-20-6-4-19(5-7-20)8-12-23(25)18-26(24)15-11-22(3-1)16-21/h1-7,16-18H,8-15H2
- IUPAC Standard InChIKey: REXZNBNRGIQZSK-UHFFFAOYSA-N
- CAS Registry Number: 35117-21-6
- 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:
- 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, Condensed phase thermochemistry data, 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 | 78.0 | kcal/mol | Semi | Stewart, 2004 | |
| ΔfH°gas | 97.9 ± 1.3 | kcal/mol | Ccb | Nishiyama, Sakiyama, et al., 1980 | ALS |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | 67.8 ± 1.2 | kcal/mol | Ccb | Nishiyama, Sakiyama, et al., 1980 | |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -3401.26 ± 0.86 | kcal/mol | Ccb | Nishiyama, Sakiyama, et al., 1980 | Corresponding ΔfHºsolid = 67.835 kcal/mol (simple calculation by NIST; no Washburn corrections) |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed 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:
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔsubH° | 30.09 | kcal/mol | N/A | Nishiyama, Sakiyama, et al., 1980 | DRB |
| ΔsubH° | 30.09 ± 0.60 | kcal/mol | TSGC | Nishiyama, Sakiyama, et al., 1980 | AC |
Enthalpy of sublimation
| ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 30.09 ± 0.60 | 405.7 | V | Nishiyama, Sakiyama, et al., 1980 | ALS |
| 28.47 ± 0.36 | 299. to 412. | TSGC | Nishiyama, Sakiyama, et al., 1980 | AC |
References
Go To: Top, Gas phase thermochemistry data, Condensed 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.
Stewart, 2004
Stewart, J.J.P.,
Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation,
J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6
. [all data]
Nishiyama, Sakiyama, et al., 1980
Nishiyama, K.; Sakiyama, N.; Seki, S.; Horita, H.; Otsubo, T.; Misumi, S.,
Thermochemical studies on double- and triple-layered [2.2]paracyclophanes. Estimation of molecular strain energies.,
Bull. Chem. Soc. Jpn., 1980, 53, 869-877. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, References
- Symbols used in this document:
ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation 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.