Triphenylene
- Formula: C18H12
- Molecular weight: 228.2879
- IUPAC Standard InChI: InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H
- IUPAC Standard InChIKey: SLGBZMMZGDRARJ-UHFFFAOYSA-N
- CAS Registry Number: 217-59-4
- 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. - Other names: Benzo[l]phenanthrene; Isochrysene; 1,2,3,4-Dibenznaphthalene; 9,10-Benzophenanthrene; 9,10-Benzphenanthrene
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Gas phase thermochemistry data
Go To: Top, 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.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 270.1 ± 4.4 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are sufficient literature values to make a qualified recommendation where the suggested value is in good agreement with values predicted using thermochemical cycles or from reliable estimates. In general, the evaluated uncertainty limits are on the order of (2 to 4) kJ/mol.; DRB |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 48.55 | 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 |
| 79.65 | 100. | ||
| 114.46 | 150. | ||
| 153.60 | 200. | ||
| 215.30 | 273.15 | ||
| 236.5 ± 2.0 | 298.15 | ||
| 238.10 | 300. | ||
| 317.76 | 400. | ||
| 384.32 | 500. | ||
| 437.57 | 600. | ||
| 480.13 | 700. | ||
| 514.58 | 800. | ||
| 542.86 | 900. | ||
| 566.37 | 1000. | ||
| 586.10 | 1100. | ||
| 602.77 | 1200. | ||
| 616.95 | 1300. | ||
| 629.08 | 1400. | ||
| 639.51 | 1500. |
Condensed phase thermochemistry 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:
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 |
|---|---|---|---|---|---|
| ΔfH°solid | 150. ± 2.9 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are sufficient literature values to make a qualified recommendation where the suggested value is in good agreement with values predicted using thermochemical cycles or from reliable estimates. In general, the evaluated uncertainty limits are on the order of (2 to 4) kJ/mol.; DRB |
| ΔfH°solid | 151.8 ± 1.5 | kJ/mol | Ccb | Douslin, Scott, et al., 1976 | crystal phase; see Good, 1978; ALS |
| ΔfH°solid | 141.0 ± 0.46 | kJ/mol | Ccr | Westrum and Wong, 1967 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -8950.0 ± 1.2 | kJ/mol | Ccb | Douslin, Scott, et al., 1976 | crystal phase; see Good, 1978; Corresponding ΔfHºsolid = 151.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°solid | -8939.24 ± 0.46 | kJ/mol | Ccr | Westrum and Wong, 1967 | Corresponding ΔfHºsolid = 141.1 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°solid | -8945.4 ± 2.2 | kJ/mol | Ccb | Magnus, Hartmann, et al., 1951 | Reanalyzed by Cox and Pilcher, 1970, Original value = -8945.9 ± 2.2 kJ/mol; Corresponding ΔfHºsolid = 147.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 254.68 | J/mol*K | N/A | Wong and Westrum, 1971 | DH |
Constant pressure heat capacity of solid
| Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 259.20 | 298.15 | Wong and Westrum, 1971 | T = 5 to 514 K.; DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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]
Douslin, Scott, et al., 1976
Douslin, D.R.; Scott, D.W.; Good, W.D.; Osborn, A.G.,
Thermodynamic properties of organic compounds and thermodynamic properties of fluids,
Gov. Rep. Announce. Index U.S., 1976, 76, 97. [all data]
Good, 1978
Good, W.D.,
The enthalpies of formation of some bridged-ring polynuclear aromatic hydrocarbons,
J. Chem. Thermodyn., 1978, 10, 553-558. [all data]
Westrum and Wong, 1967
Westrum, E.F., Jr.; Wong, S.,
Strain energies and thermal properties of globular and polynuclear aromatic molecules,
AEC Rept. Coo-1149-92, Contract AT(11-1)-1149, 1967, 1-7. [all data]
Magnus, Hartmann, et al., 1951
Magnus, A.; Hartmann, H.; Becker, F.,
Verbrennungswarmen und resonanzenergien von mehrkernigen aromatischen kohlenwasserstoffen,
Z. Phys. Chem., 1951, 197, 75-91. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Wong and Westrum, 1971
Wong, W-K.; Westrum, E.F., Jr.,
Thermodynamics of polynuclear aromatic molecules. I. Heat capacities and enthalpies of fusion of pyrene, flouranthene, and triphenylene,
J. Chem. Thermodynam., 1971, 3, 105-124. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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