Phenanthrene, 1-methyl-
- Formula: C15H12
- Molecular weight: 192.2558
- IUPAC Standard InChI: InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3
- IUPAC Standard InChIKey: DOWJXOHBNXRUOD-UHFFFAOYSA-N
- CAS Registry Number: 832-69-9
- 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: 1-Methylphenanthrene
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Phase change data
Go To: Top, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, 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 by: William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔvapH° | 20.2 ± 0.33 | kcal/mol | CGC | Hanshaw, Nutt, et al., 2008 |
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 18.2 | 398. | GC | Lei, Chankalal, et al., 2002 | Based on data from 323. to 473. K. |
Gas phase ion energetics data
Go To: Top, Phase change data, IR Spectrum, UV/Visible spectrum, 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:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.70 ± 0.03 | EI | Nounou, 1966 | RDSH |
| 7.7 ± 0.03 | EI | Bonnier, Gelus, et al., 1965 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C13H9+ | 15.8 ± 0.2 | ? | EI | Nounou, 1966 | RDSH |
| C15H9+ | 18.0 ± 0.2 | H2+H | EI | Nounou, 1966 | RDSH |
| C15H10+ | 14.7 ± 0.2 | H2 | EI | Nounou, 1966 | RDSH |
| C15H11+ | 13.1 ± 0.1 | H | EI | Nounou, 1966 | RDSH |
IR Spectrum
Go To: Top, Phase change data, Gas phase ion energetics data, UV/Visible spectrum, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- SOLID (1% IN KI); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (25 g/L IN HEPTANE); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 $$SPECTRAL CONTAMINATION DUE TO SOLVENT AROUND 2800 AND 1420 CM-1 cm-1 resolution
- SOLUTION (50 g/L IN HEPTANE); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
UV/Visible spectrum
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, 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 by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina
Spectrum
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Additional Data
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| Source | missing citation |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 9061 |
| Instrument | Beckman DK2 |
| Melting point | 122-123 |
Gas Chromatography
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, 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 | OV-1 | 1901.2 | Zhang, Shen, et al., 2000 | 25. m/0.2 mm/0.33 μm, 5. K/min; Tstart: 100. C; Tend: 180. C |
| Capillary | DB-5 | 1944. | 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 | SE-52 | 1883. | Beernaert, 1979 | He, 50. C @ 5. min, 6. K/min; Column length: 33.3 m; Column diameter: 0.50 mm; Tend: 320. C |
| Capillary | SE-52 | 1890. | 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 | 1888. | Oda, Ichikawa, et al., 1996 | Program: 50C (2min) => 20C/min => 160C => 5C/min => 210C => 10C/min => 300C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-1 | 1929. | Lazarevic, Palic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 3. min, 5. K/min, 250. C @ 15. min |
| Capillary | OV-1 | 1896. | Asif and Fazeelat, 2006 | Nitrogen, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 290. C |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5MS | 323.59 | Sun, Zhou, et al., 2008 | 30. m/0.25 mm/0.25 μm, 50. C @ 2. min, 6. K/min, 300. C @ 16. min |
| Capillary | 5 % Phenyl methyl siloxane | 323.90 | Skrbic and Onjia, 2006 | 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | 5 % Phenyl methyl siloxane | 323.60 | Skrbic and Onjia, 2006 | 80. C @ 2. min, 8. K/min, 300. C @ 10. min |
| Capillary | HP-5 | 323.79 | 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 | 323.52 | Marynowski, Pieta, et al., 2004 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 35. C; Tend: 300. C |
| Capillary | DB-5MS | 323.67 | Chen, Keeran, et al., 2002 | 30. m/0.25 mm/0.5 μm, 40. C @ 1. min, 4. K/min; Tend: 310. C |
| Capillary | PTE-5 | 323.92 | Wang, Jia, et al., 2000 | 30. m/0.25 mm/0.25 μm, 60. C @ 1.5 min, 8. K/min, 300. C @ 12.5 min |
| Capillary | DB-5 | 324.21 | Williams and Horne, 1995 | He, 60. C @ 2. min, 5. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tend: 270. C |
| Capillary | DB-5 | 323.78 | Wang, Fingas, et al., 1994 | 30. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 6. K/min; Tend: 300. C |
| Capillary | SPB-5 | 323.7 | Knobloch and Engewald, 1993 | 40. C @ 2. min, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 300. C |
| Capillary | CP Sil 8 CB | 323.9 | Bundt, Herbel, et al., 1991 | 50. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 80. C; Tend: 300. C |
| Capillary | DB-5 | 324.0 | Palmentier, Britten, et al., 1989 | 80. C @ 1. min, 3.5 K/min, 300. C @ 10. min; Column length: 30. m; Column diameter: 0.32 mm |
| Capillary | DB-5 | 323.52 | 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 | 323.79 | 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 | SE-52 | 323.64 | 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 | 323.90 | 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 | DB-5 | 321.1 | Fuentes, Font, et al., 2007 | Column length: 60. m; Program: not specified |
| Capillary | HP-5MS | 323.54 | 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 | 323.52 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | HP-5MS | 323.54 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | HP-5MS | 323.78 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | 5 % Phenyl methyl siloxane | 320.00 | Skrbic and Onjia, 2006 | Program: 70 0C (2 min) 30 0C/min -> 150 0C 5 0C/min -> 200 0C 4 0C/min -> 310 0C (5 min) |
| Capillary | HP-5MS | 338.91 | Cheng, Liu, et al., 2005 | 30. m/0.30 mm/0.25 μm, He; Program: 50 0C (2 min) 8 0C/min -> 120 0C (3 min) 10 0C/min -> 230 0C |
| Capillary | Ultra-1 | 323.3 | Sremac, Skrbic, et al., 2005 | 50. m/0.32 mm/0.50 μm, Nitrogen; Program: 40-100 0C 3-15 0C/min -> 290 0C |
| Capillary | Ultra-1 | 323.3 | Sremac, Skrbic, et al., 2005 | 50. m/0.32 mm/0.50 μm, Nitrogen; Program: 40-100 0C 3-15 0C/min -> 290 0C |
| Capillary | Ultra-1 | 323.9 | Sremac, Skrbic, et al., 2005 | 50. m/0.32 mm/0.50 μm, Nitrogen; Program: 40-100 0C 3-15 0C/min -> 290 0C |
| Capillary | DB-5 | 323.6 | Lundstedt, Haglund, et al., 2003 | 30. m/0.25 mm/0.25 μm; Program: not specified |
| Capillary | DB-5 | 322.61 | 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 | 323.6 | Paschke, Herbel, et al., 1992 | 30. m/0.25 mm/0.25 μm, He; Program: 60 0C (3 min) 10 0C/min -> 100 0C (3 min) 5 0C/min -> 300 0C |
| Capillary | CP Sil 8 CB | 323.6 | Bundt, Herbel, et al., 1991 | 50. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | CP Sil 8 CB | 324.6 | Bundt, Herbel, et al., 1991 | 50. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | DB-5 | 319.96 | Takada, Onda, et al., 1990 | He; Program: 70C(2min) => 30C/min => 150C => 5C/min => 200C => 4C/min => 310C |
| Capillary | DB-5 | 323.90 | Naikwadi, Charbonneau, et al., 1987 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | DB-5 | 323.91 | Naikwadi, Charbonneau, et al., 1987 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | OV-101 | 323.8 | Tucminen, Wickstrom, et al., 1986 | Program: not specified |
| Capillary | SE-52 | 321.28 | Shlyakhov, 1984 | Program: not specified |
| Capillary | SE-52 | 321.43 | Shlyakhov, 1984 | Program: not specified |
| Capillary | SE-52 | 323.90 | Shlyakhov, 1984 | Program: not specified |
References
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hanshaw, Nutt, et al., 2008
Hanshaw, William; Nutt, Marjorie; Chickos, James S.,
Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons,
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Supercooled Liquid Vapor Pressures of the Polycyclic Aromatic Hydrocarbons,
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Nounou, 1966
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Etude des composes aromatiques par spectrometrie de masse. I. Mesure des potentials d'ionisation et d'apparition par la methode du potential retardateur et interpretation des courbes d'ionisation differentielle,
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Bonnier, Gelus, et al., 1965
Bonnier, J.-M.; Gelus, M.; Nounou, P.,
Contribution a l'etude de l'effet inductif et de l'effet d'hyperconjugaison dans quelques methylaromatiques,
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Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest,
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Characterization of aromatic hydrocarbons in Dhurnal oil from Northen Indus Basin,
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Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental ScienceEngineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11. [all data]
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Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy 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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