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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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. |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
View reactions leading to C18H12+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 7.87 ± 0.02 | eV | N/A | N/A | L |
| Quantity | Value | Units | Method | Reference | Comment |
| Proton affinity (review) | 819.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 791.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 0.2850 ± 0.0080 | ECD | Becker and Chen, 1966 | B |
| 0.13998 | ECD | Wentworth and Becker, 1962 | B |
Proton affinity at 298K
| Proton affinity (kJ/mol) | Reference | Comment |
|---|---|---|
| 818.0 | Aue, Guidoni, et al., 2000 | Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM |
Gas basicity at 298K
| Gas basicity (review) (kJ/mol) | Reference | Comment |
|---|---|---|
| 792.9 | Aue, Guidoni, et al., 2000 | Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.0 ± 0.2 | EI | Shushan and Boyd, 1980 | LLK |
| 7.84 ± 0.05 | EQ | Mautner(Meot-Ner), 1980 | LLK |
| 7.89 ± 0.04 | PE | Boschi, Clar, et al., 1974 | LLK |
| 7.84 ± 0.01 | PE | Dewar and Goodman, 1972 | LLK |
| 8.2 ± 0.3 | EI | Wacks, 1964 | RDSH |
| 8.17 | CTS | Briegleb, 1964 | RDSH |
| 8.08 | CTS | Kinoshita, 1962 | RDSH |
| 8.1 | CTS | Briegleb, Czekalla, et al., 1961 | RDSH |
| 8.09 | CTS | Birks and Stifkin, 1961 | RDSH |
| 7.95 | CTS | Briegleb and Czekalla, 1959 | RDSH |
| 8.13 | CTS | Matsen, 1956 | RDSH |
| 7.88 ± 0.02 | PE | Schmidt, 1977 | Vertical value; LLK |
| 7.88 | PE | Clar and Schmidt, 1976 | Vertical value; LLK |
| 7.86 | PE | Brogli and Heilbronner, 1972 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C16H10+ | 16.3 ± 0.3 | C2H2 | EI | Shushan and Boyd, 1980 | LLK |
| C18H11+ | 15.4 ± 0.3 | H | EI | Shushan and Boyd, 1980 | LLK |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-52 | 2395. | Carugno and Rossi, 1967 | N2, 1.8 K/min; Column length: 65. m; Column diameter: 0.3 mm; Tstart: 100. C; Tend: 300. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methyl Silicone | 2401. | Oda, Ichikawa, et al., 1996 | Program: 50C (2min) => 20C/min => 160C => 5C/min => 210C => 10C/min => 300C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methyl Silicone | 2411. | Oda, Yasuhara, et al., 1998 | 25. m/0.25 mm/0.25 μm, He; Program: 50 0C (2 min) 20 0C/min -> 160 0C 5 0C/min -> 210 0C 10 0C/min -> 300 0C |
Lee's RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Methyl Silicone | 200. | 399.40 | Shlyakhov, 1984 | |
| Packed | Methyl Silicone | 235. | 399.56 | Shlyakhov, 1984 | |
| Packed | Methyl Silicone | 260. | 399.71 | Shlyakhov, 1984 | |
| Packed | Methyl Silicone | 300. | 399.57 | Shlyakhov, 1984 |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 400.00 | Pedersen, Durant, et al., 2005 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 1.5 min, 6. K/min, 310. C @ 10. min |
| Capillary | HP-5 | 400. | Marynowski, Pieta, et al., 2004 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 35. C; Tend: 300. C |
| Capillary | HP-5 MS | 400.00 | zu Reckendorf, 2003 | 25. m/0.25 mm/0.33 μm, 5. K/min; Tstart: 70. C; Tend: 320. C |
| Capillary | DB-5MS | 399.94 | Chen, Keeran, et al., 2002 | 30. m/0.25 mm/0.5 μm, 40. C @ 1. min, 4. K/min; Tend: 310. C |
| Capillary | HP-5 | 400. | Piao, Chu, et al., 1999 | 30. m/0.25 mm/0.25 μm, 50. C @ 2. min, 4. K/min, 280. C @ 20. min |
| Capillary | HP-5 | 400. | Piao, Chu, et al., 1999 | 30. m/0.25 mm/0.25 μm, 50. C @ 2. min, 4. K/min, 280. C @ 20. min |
| Capillary | SE-52 | 400.00 | Hasegawa, Muragishi, et al., 1988 | 3. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 130. C; Tend: 260. C |
| Capillary | DB-5 | 400.0 | Wise, Benner, et al., 1988 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 280. C @ 5. min |
| Capillary | DB-5 | 399.75 | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
| Capillary | DB-5 | 399.6 | Quilliam, Lant, et al., 1985 | 30. m/0.32 mm/0.1 μm, He, 10. K/min; Tstart: 60. C; Tend: 290. C |
| Packed | Methyl Silicone | 399.64 | Shlyakhov, 1984 | 2. K/min; Tstart: 100. C; Tend: 275. C |
| Capillary | SE-52 | 400.00 | Vassilaros, Kong, et al., 1982 | 20. m/0.30 mm/0.25 μm, H2, 40. C @ 2. min, 4. K/min; Tend: 265. C |
| Capillary | SE-52 | 400.00 | Lee, Vassilaros, et al., 1979 | 12. m/0.3 mm/0.34 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
Lee's RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 400. | Wang, Li, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 6C/min => 258C => 2C/min => 300C(4min) |
| Capillary | HP-5MS | 400.00 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | LM-5 | 399.84 | Ré-Poppi and Santiago-Silva, 2005 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C (10min) |
| Capillary | HP-5 MS | 400.1 | Brack and Schirmer, 2003 | 30. m/0.25 mm/0.25 μm, Helium; Program: 70 0C 7 0C/min -> 280 0C (2 min) 7 0C/min -> 300 0C (2 min) |
| Capillary | LM-5 | 399.98 | Ré-Poppi and Santiago-Silva, 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C(5min) |
| Capillary | LM-5 | 400.00 | Ré-Poppi and Santiago-Silva, 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C(5min) |
| Capillary | HP Ultra 2 | 400. | zu Reckendorf, 2000 | 25. m/0.20 mm/0.33 μm, Helium; Program: 60 0C (2 min) 4 0C/min -> 230 0C 3 0C/min -> 320 0C (6 min) |
| Capillary | HP-5 | 400.00 | Reckendorf, 1997 | 25. m/0.2 mm/0.11 μm, He; Program: 106C(0.2min) => 40C/min => 120C => 3C/min => 310C(10min) |
| Capillary | DB-5 | 400. | Zamperlini, Silva, et al., 1997 | 30. m/0.25 mm/0.25 μm, He; Program: 90C (1min) => 10C/min => 120C => 4C/min => 310C (20min) |
| Capillary | DB-5 | 401.45 | Zamperlini, Silva, et al., 1997 | 30. m/0.25 mm/0.25 μm, He; Program: 90C (1min) => 10C/min => 120C => 4C/min => 310C (20min) |
| Capillary | DB-5 | 400. | Takada, Onda, et al., 1990 | He; Program: 70C(2min) => 30C/min => 150C => 5C/min => 200C => 4C/min => 310C |
| Capillary | OV-101 | 400.0 | Tucminen, Wickstrom, et al., 1986 | Program: not specified |
| Capillary | SE-52 | 398.78 | Shlyakhov, 1984 | Program: not specified |
| Capillary | SE-52 | 397.36 | Shlyakhov, 1984 | Program: not specified |
| Capillary | SE-52 | 399.63 | Shlyakhov, 1984 | Program: not specified |
| Capillary | SE-52 | 400.00 | Shlyakhov, 1984 | Program: not specified |
| Capillary | SE-52 | 403.65 | Shlyakhov, 1984 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Gas Chromatography, 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,
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Dorofeeva O.V., 1988
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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]
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Dorofeeva O.V.,
On calculation of thermodynamic properties of polycyclic aromatic hydrocarbons,
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Moiseeva N.F., 1989
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Development of Benson group additivity method for estimation of ideal gas thermodynamic properties of polycyclic aromatic hydrocarbons,
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Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
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Ab initio calculated gas-phase basicities of polynuclear aromatic hydrocarbons,
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Unimolecular and collision induced fragmentations of molecular ions of polycyclic aromatic hydrocarbons,
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Ion thermochemistry of low volatility compounds in the gas phase. 3. Polycyclic aromatics: Ionization energies, proton, and hydrogen affinities. Extrapolations to graphite,
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Photoelectron spectra of polynuclear aromatics. III. The effect of nonplanarity in sterically overcrowded aromatic hydrocarbons,
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Electron-impact studies of aromatic hydrocarbons. II. Naphthacene, naphthaphene, chrysene, triphenylene, and pyrene,
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The absorption spectra of the molecular complexes of aromatic compounds with p-bromanil,
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Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds.,
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zu Reckendorf, R.M.,
Pattern change of several polycyclic aromatic furans and analogous thiophenes on oxidative pyrolysis of pitches in flue gases, and the relevance to their quantitative analysis,
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Identification, characterization and quantitation of pyrogenic polycylic aromatic hydrocarbons and other organic compounds in tire fire products,
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Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs
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Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil,
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Brack and Schirmer, 2003
Brack, W.; Schirmer, K.,
Effect-directed identification of oxygen and sulfur heterocycles as major polycyclic aromatic cytochrome P4501A-inducers in a contaminated sedimet,
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. [all data]
Ré-Poppi and Santiago-Silva, 2002
Ré-Poppi, N.; Santiago-Silva, M.R.,
Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal,
Chromatographia, 2002, 55, 7/8, 475-481, https://doi.org/10.1007/BF02492280
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zu Reckendorf, 2000
zu Reckendorf, R.M.,
Phenyl-substituted polycyclic aromatic compounds as intermediate products during pyrolitic reactions involving coal tars, pitches and related materials,
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. [all data]
Reckendorf, 1997
Reckendorf, R.M.,
Identification of phenyl-substituted polycyclic aromatic compounds in ring furnace gases using GC-MS and GC-AED,
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Zamperlini, Silva, et al., 1997
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Notes
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- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas EA Electron affinity IE (evaluated) Recommended ionization energy ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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