Coronene
- Formula: C24H12
- Molecular weight: 300.3521
- IUPAC Standard InChI: InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H
- IUPAC Standard InChIKey: VPUGDVKSAQVFFS-UHFFFAOYSA-N
- CAS Registry Number: 191-07-1
- 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. - Isotopologues:
- Other names: Hexabenzobenzene; Dibenzo(ghi,pqr)perylene
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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:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 295. ± 11. | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are insufficient literature values to properly evaluate the data and insufficient information to construct thermochemical cycles or estimate values for comparison, and one must rely solely upon reported uncertainities and the quality of the measurements. In general, the evaluated uncertainty limits are on the order of (3 to 9) kJ/mol.; DRB |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 47.55 | 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].; GT |
| 81.46 | 100. | ||
| 127.91 | 150. | ||
| 180.25 | 200. | ||
| 259.80 | 273.15 | ||
| 286.6 ± 5.0 | 298.15 | ||
| 288.55 | 300. | ||
| 387.81 | 400. | ||
| 470.23 | 500. | ||
| 535.97 | 600. | ||
| 588.17 | 700. | ||
| 630.05 | 800. | ||
| 664.11 | 900. | ||
| 692.13 | 1000. | ||
| 715.42 | 1100. | ||
| 734.95 | 1200. | ||
| 751.45 | 1300. | ||
| 765.48 | 1400. | ||
| 777.49 | 1500. |
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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
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 |
|---|---|---|---|---|---|
| Tboil | 798.2 | K | N/A | Weast and Grasselli, 1989 | BS |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 710.5 | K | N/A | Smith, 1980 | Uncertainty assigned by TRC = 0.2 K; TRC |
| Tfus | 688.15 | K | N/A | Inokuchi, 1951 | Uncertainty assigned by TRC = 2.5 K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔvapH° | 148.0 ± 0.5 | kJ/mol | CGC | Chickos, Webb, et al., 2002 | AC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔsubH° | 131.0 ± 1.7 | kJ/mol | ME | Torres, Campos, et al., 2009 | Based on data from 473. to 483. K.; AC |
| ΔsubH° | 142.6 ± 8.7 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are insufficient literature values to properly evaluate the data and insufficient information to construct thermochemical cycles or estimate values for comparison, and one must rely solely upon reported uncertainities and the quality of the measurements. In general, the evaluated uncertainty limits are on the order of (3 to 9) kJ/mol.; DRB |
| ΔsubH° | 128. | kJ/mol | V | Wakayama and Inokuchi, 1967 | ALS |
Enthalpy of vaporization
| ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 104.2 | 398. | GC | Lei, Chankalal, et al., 2002 | Based on data from 323. to 473. K.; AC |
Enthalpy of sublimation
| ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 126.6 ± 1.7 | 478. | ME | Torres, Campos, et al., 2009 | Based on data from 473. to 483. K.; AC |
| 133.1 ± 5.1 | 463. | ME | Oja and Suuberg, 1998 | Based on data from 421. to 504. K.; AC |
| 143.2 | 383. | GS | Nass, Lenoir, et al., 1995 | Based on data from 313. to 453. K.; AC |
| 135.9 | 468. | ME | Stephenson and Malanowski, 1987 | Based on data from 427. to 510. K. See also Murray, Pottie, et al., 1974.; AC |
| 147. | 473. | N/A | Hoyer and Peperle, 1958 | Based on data from 433. to 513. K.; AC |
| 143.2 | 407. | ME | Inokuchi, Shiba, et al., 1952 | Based on data from 476. to 555. K.; AC |
| 148.5 | 407. | ME | Inokuchi, 1951 | AC |
Enthalpy of fusion
| ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 21.2 | 709. | DSC | Torres, Campos, et al., 2009 | AC |
| 19.2 | 710.5 | N/A | Acree, 1991 | AC |
Enthalpy of phase transition
| ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 0.444 | 225. | crystaline, II | crystaline, I | Wong and Westrum, 1980 | DH |
Entropy of phase transition
| ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 1.84 | 225. | crystaline, II | crystaline, I | Wong and Westrum, 1980 | 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.
Roux, Temprado, et al., 2008
Roux, M.V.; Temprado, M.; Chickos, J.S.; Nagano, Y.,
Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons,
J. Phys. Chem. Ref. Data, 2008, 37, 4, 1855-1996. [all data]
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]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Smith, 1980
Smith, G.W.,
Phase behavior of some condensed polycyclic aromatics,
Mol. Cryst. Liq. Cryst., 1980, 64, 15. [all data]
Inokuchi, 1951
Inokuchi, H.,
J. Chem. Soc. Jpn. Pure Chem. Sect., 1951, 72, 552. [all data]
Chickos, Webb, et al., 2002
Chickos, James S.; Webb, Paul; Nichols, Gary; Kiyobayashi, Tetsu; Cheng, Pei-Chao; Scott, Lawrence,
The enthalpy of vaporization and sublimation of corannulene, coronene, and perylene at T= 298.15 K,
The Journal of Chemical Thermodynamics, 2002, 34, 8, 1195-1206, https://doi.org/10.1006/jcht.2002.0977
. [all data]
Torres, Campos, et al., 2009
Torres, Luis A.; Campos, Myriam; Martínez, Melchor; Rojas, Aarón,
The thermochemistry of coronene revisited,
The Journal of Chemical Thermodynamics, 2009, 41, 8, 957-965, https://doi.org/10.1016/j.jct.2009.03.010
. [all data]
Wakayama and Inokuchi, 1967
Wakayama, N.; Inokuchi, H.,
Heats of sublimation of polycyclic aromatic hydrocarbons and their molecular packings,
Bull. Chem. Soc. Jpn., 1967, 40, 2267. [all data]
Lei, Chankalal, et al., 2002
Lei, Ying Duan; Chankalal, Raymond; Chan, Anita; Wania, Frank,
Supercooled Liquid Vapor Pressures of the Polycyclic Aromatic Hydrocarbons,
J. Chem. Eng. Data, 2002, 47, 4, 801-806, https://doi.org/10.1021/je0155148
. [all data]
Oja and Suuberg, 1998
Oja, Vahur; Suuberg, Eric M.,
Vapor Pressures and Enthalpies of Sublimation of Polycyclic Aromatic Hydrocarbons and Their Derivatives,
J. Chem. Eng. Data, 1998, 43, 3, 486-492, https://doi.org/10.1021/je970222l
. [all data]
Nass, Lenoir, et al., 1995
Nass, Karen; Lenoir, Dieter; Kettrup, Antonius,
Calculation of the Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons by an Incremental Procedure,
Angew. Chem. Int. Ed. Engl., 1995, 34, 16, 1735-1736, https://doi.org/10.1002/anie.199517351
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Murray, Pottie, et al., 1974
Murray, John James; Pottie, Roswell Francis; Pupp, Christian,
The Vapor Pressures and Enthalpies of Sublimation of Five Polycyclic Aromatic Hydrocarbons,
Can. J. Chem., 1974, 52, 4, 557-563, https://doi.org/10.1139/v74-087
. [all data]
Hoyer and Peperle, 1958
Hoyer, H.; Peperle, W.,
Z. Elektrochem., 1958, 62, 61. [all data]
Inokuchi, Shiba, et al., 1952
Inokuchi, Hiroo; Shiba, Sukekuni; Handa, Takashi; Akamatu, Hideo,
Heats of Sublimation of Condensed Polynuclear Aromatic Hydrocarbons,
Bull. Chem. Soc. Jpn., 1952, 25, 5, 299-302, https://doi.org/10.1246/bcsj.25.299
. [all data]
Acree, 1991
Acree, William E.,
Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation,
Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H
. [all data]
Wong and Westrum, 1980
Wong, W.K.; Westrum, E.F., Jr.,
Thermodynamics of polynuclear aromatic molecules. II. Low temperature thermal properties of perylene, coronene, and naphthacene,
Mol. Cryst. Liq. Cryst., 1980, 61, 207-228. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Tboil Boiling point Tfus Fusion (melting) point ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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