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
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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 | 326. | kJ/mol | Semi | Stewart, 2004 | |
| ΔfH°gas | 409.7 ± 5.6 | kJ/mol | Ccb | Nishiyama, Sakiyama, et al., 1980 | ALS |
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 |
|---|---|---|---|---|---|
| ΔfH°solid | 283.8 ± 5.0 | kJ/mol | Ccb | Nishiyama, Sakiyama, et al., 1980 | |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -14230.9 ± 3.6 | kJ/mol | Ccb | Nishiyama, Sakiyama, et al., 1980 | Corresponding ΔfHºsolid = 283.82 kJ/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:
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° | 125.9 | kJ/mol | N/A | Nishiyama, Sakiyama, et al., 1980 | DRB |
| ΔsubH° | 125.9 ± 2.5 | kJ/mol | TSGC | Nishiyama, Sakiyama, et al., 1980 | AC |
Enthalpy of sublimation
| ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 125.9 ± 2.5 | 405.7 | V | Nishiyama, Sakiyama, et al., 1980 | ALS |
| 119.1 ± 1.5 | 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
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