Dibenzo[bc,ef]coronene
- Formula: C30H14
- Molecular weight: 374.4322
- IUPAC Standard InChI: InChI=1S/C30H14/c1-3-17-13-19-11-9-15-7-8-16-10-12-20-14-18-4-2-6-22-21(5-1)23(17)29-27(19)25(15)26(16)28(20)30(29)24(18)22/h1-14H
- IUPAC Standard InChIKey: YVVKYYLDAVMMPF-UHFFFAOYSA-N
- CAS Registry Number: 190-31-8
- 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:
- Options:
Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, NIST Free Links, NIST Subscription Links, 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: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 13.28 | 50. | Dorofeeva O.V., 1988 | Recommended values were calculated statistically mechanically using force field approximation for polycyclic aromatic hydrocarbons to estimate the needed vibrational frequencies (see also [ Dorofeeva O.V., 1986, Moiseeva N.F., 1989]). These functions are reproduced in the reference book [ Frenkel M., 1994]. |
| 24.204 | 100. | ||
| 38.057 | 150. | ||
| 53.377 | 200. | ||
| 76.659 | 273.15 | ||
| 84.5 ± 1.7 | 298.15 | ||
| 85.086 | 300. | ||
| 114.22 | 400. | ||
| 138.45 | 500. | ||
| 157.78 | 600. | ||
| 173.13 | 700. | ||
| 185.42 | 800. | ||
| 195.39 | 900. | ||
| 203.58 | 1000. | ||
| 210.37 | 1100. | ||
| 216.05 | 1200. | ||
| 220.85 | 1300. | ||
| 224.92 | 1400. | ||
| 228.40 | 1500. |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, NIST Free Links, NIST Subscription Links, 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 6.50 | PE | Clar and Schmidt, 1977 | LLK |
| 6.73 | CTS | Briegleb, 1964 | RDSH |
| 6.37 | CTS | Matsen, 1956 | RDSH |
| 6.50 | PE | Clar and Schmidt, 1977 | Vertical value; LLK |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, NIST Free Links, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Dorofeeva O.V., 1988
Dorofeeva O.V.,
Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons in the Gaseous Phase. Institute for High Temperatures, USSR Academy of Sciences, Preprint No.1-238 (in Russian), Moscow, 1988. [all data]
Dorofeeva O.V., 1986
Dorofeeva O.V.,
On calculation of thermodynamic properties of polycyclic aromatic hydrocarbons,
Thermochim. Acta, 1986, 102, 59-66. [all data]
Moiseeva N.F., 1989
Moiseeva N.F.,
Development of Benson group additivity method for estimation of ideal gas thermodynamic properties of polycyclic aromatic hydrocarbons,
Thermochim. Acta, 1989, 153, 77-85. [all data]
Frenkel M., 1994
Frenkel M.,
Thermodynamics of Organic Compounds in the Gas State, Vol. I, II, Thermodynamics Research Center, College Station, Texas, 1994, 1994. [all data]
Clar and Schmidt, 1977
Clar, E.; Schmidt, W.,
Correlations between photoelectron and ultraviolet absorption spectra of polycyclic hydrocarbons. The perylene, coronene and bisanthene series,
Tetrahedron, 1977, 33, 2093. [all data]
Briegleb, 1964
Briegleb, G.,
Electron affinity of organic molecules,
Angew. Chem. Intern. Ed., 1964, 3, 617. [all data]
Matsen, 1956
Matsen, F.A.,
Electron affinities, methyl affinities, and ionization energies of condensed ring aromatic hydrocarbons,
J. Chem. Phys., 1956, 24, 602. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, NIST Free Links, NIST Subscription Links, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas - 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.