Phenanthrene, 4-methyl-
- Formula: C15H12
- Molecular weight: 192.2558
- IUPAC Standard InChIKey: LOCGAKKLRVLQAM-UHFFFAOYSA-N
- CAS Registry Number: 832-64-4
- 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: 4-Methylphenanthrene
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Gas phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 46.80 ± 0.25 | kcal/mol | Ccr | Chirico, Hossenlopp, et al., 1989 | Hfusion=14.04 kJ/mol |
Condensed phase thermochemistry data
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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:
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 | 24.48 ± 0.16 | kcal/mol | Ccr | Chirico, Hossenlopp, et al., 1989 | Hfusion=14.04 kJ/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -1845.14 ± 0.13 | kcal/mol | Ccr | Chirico, Hossenlopp, et al., 1989 | Hfusion=14.04 kJ/mol; Corresponding ΔfHºsolid = 24.479 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°solid,1 bar | 58.449 | cal/mol*K | N/A | Chirico, Hossenlopp, et al., 1989 | DH |
S°solid,1 bar | 58.449 | cal/mol*K | N/A | Chirico, Hossenlopp, et al., 1988 | DH |
Constant pressure heat capacity of solid
Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
62.890 | 298.15 | Chirico, Hossenlopp, et al., 1989 | T = 10 to 500 K. Value is a graphical extrapolation.; DH |
62.890 | 298.15 | Chirico, Hossenlopp, et al., 1988 | T = 10 to 500 K. Value is a graphical extrapolation.; DH |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Mass spectrum (electron ionization), 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 (100 g/L IN HEPTANE); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY
4, 4 $$SPECTRAL CONTAMINATION DUE TO SOLVENT AROUND 2820 AND 1425 CM^-^1 cm-1 resolution
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | CONTINENTAL OIL CO., PONCA CITY, OKLAHOMA, USA |
NIST MS number | 58827 |
Gas Chromatography
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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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | OV-101 | 230. | 1959. | Grimmer and Böhnke, 1975 | Gas Chrom Q; Column length: 10. m |
Capillary | OV-101 | 230. | 1959. | Grimmer and Böhnke, 1972 | N2; Column length: 50. m; Column diameter: 0.50 mm |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | OV-101 | 1959. | Kaliszan and Lamparczyk, 1978 | Program: not specified |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 322.92 | 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 | 322.78 | 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 | 322.87 | 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 | 323.28 | 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 | 323.24 | 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 | 322.90 | 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 | CP Sil 8 CB | 323.1 | 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 | 323.3 | 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 | SE-52 | 322.81 | 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 | 323.17 | 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 | 322.74 | 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 | 322.74 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
Capillary | HP-5MS | 322.78 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
Capillary | HP-5MS | 322.90 | Wang, Li, et al., 2007, 2 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
Capillary | DB-5 | 322.8 | Lundstedt, Haglund, et al., 2003 | 30. m/0.25 mm/0.25 μm; Program: not specified |
Capillary | DB-5 | 321.82 | 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 | 323.1 | 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 | 322.8 | Bundt, Herbel, et al., 1991 | 50. m/0.25 mm/0.25 μm, He; Program: not specified |
Capillary | CP Sil 8 CB | 323.3 | Bundt, Herbel, et al., 1991 | 50. m/0.25 mm/0.25 μm, He; Program: not specified |
Capillary | SE-52 | 323.17 | Shlyakhov, 1984 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chirico, Hossenlopp, et al., 1989
Chirico, R.D.; Hossenlopp, I.A.; Nguyen, A.; Steele, W.V.; Gammon, B.E.,
The thermodynamic properties of 4-methylphenanthrene,
J. Chem. Thermodyn., 1989, 21, 179-201. [all data]
Chirico, Hossenlopp, et al., 1988
Chirico, R.D.; Hossenlopp, I.A.; Nguyen, A.; Steele, W.V.,
The thermodynamic properties of 4-methylphenanthrene,
NIPER Report, 1988, 345, 42p. [all data]
Grimmer and Böhnke, 1975
Grimmer, G.; Böhnke, H.,
Polycyclic aromatic hydrocarbon profile analysis of high-protein foods, oils, and fats by gas chromatography,
J. Ass. Offic. Anal. Chem, 1975, 58, 4, 725-733. [all data]
Grimmer and Böhnke, 1972
Grimmer, G.; Böhnke, H.,
Bestimmung des Gesamtgehaltes aller polycyclischen aromatischen Kohlenwasserstoffe in Luftstaub und Kraftfahrzeugabgas mit der Capillar-Gas-Chromatographie,
Z. Anal. Chem., 1972, 261, 4-5, 310-314, https://doi.org/10.1007/BF00786987
. [all data]
Kaliszan and Lamparczyk, 1978
Kaliszan, R.; Lamparczyk, H.,
A Relationship between the Connectivity Indices and Retention Indices of Polycyclic Aromatic Hydrocarbons,
J. Chromatogr. Sci., 1978, 16, 6, 246-248, https://doi.org/10.1093/chromsci/16.6.246
. [all data]
Pedersen, Durant, et al., 2005
Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R.,
Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds.,
Environ. Sci. Technol., 2005, 39, 24, 9547-9560, https://doi.org/10.1021/es050886c
. [all data]
Marynowski, Pieta, et al., 2004
Marynowski, L.; Pieta, M.; Janeczek, J.,
Composition and source of polycyclic aromatic compounds in deposited dust from selected sites around the Upper Silesia, Poland,
Geol. Q., 2004, 48, 2, 169-180. [all data]
Chen, Keeran, et al., 2002
Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W.,
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]
Wang, Jia, et al., 2000
Wang, J.; Jia, C.R.; Wong, C.K.; Wong, P.K.,
Characterization of polycyclic aromatic hydrocarbons created in lubricating oils,
Water Air Soil Poll., 2000, 120, 3/4, 381-396, https://doi.org/10.1023/A:1005251618062
. [all data]
Williams and Horne, 1995
Williams, P.T.; Horne, P.A.,
Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass,
J. Anal. Appl. Pyrolysis, 1995, 31, 15-37, https://doi.org/10.1016/0165-2370(94)00814-H
. [all data]
Wang, Fingas, et al., 1994
Wang, Z.; Fingas, M.; Li, K.,
Fractionation of a light crude oil and identification and quantitation of aliphatic, aromatic, and biomarker comopunds by GC-FID and GC-MS, Part II,
J. Chromatogr. Sci., 1994, 32, 9, 367-382, https://doi.org/10.1093/chromsci/32.9.367
. [all data]
Bundt, Herbel, et al., 1991
Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W.,
Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry,
J. Hi. Res. Chromatogr., 1991, 14, 2, 91-98, https://doi.org/10.1002/jhrc.1240140205
. [all data]
Palmentier, Britten, et al., 1989
Palmentier, J.-P.F.; Britten, A.J.; Charbonneau, G.M.; Karasek, F.W.,
Determination of polycyclic aromatic hydrocarbons in lubricating oil base stocks using high-performance liquid chromatography and gas chromatography-mass spectrometry,
J. Chromatogr., 1989, 469, 241-251, https://doi.org/10.1016/S0021-9673(01)96459-3
. [all data]
Vassilaros, Kong, et al., 1982
Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L.,
Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices,
J. Chromatogr., 1982, 252, 1-20, https://doi.org/10.1016/S0021-9673(01)88394-1
. [all data]
Lee, Vassilaros, et al., 1979
Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M.,
Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons,
Anal. Chem., 1979, 51, 6, 768-773, https://doi.org/10.1021/ac50042a043
. [all data]
Wang, Li, et al., 2007
Wang, Z.; Li, K.; Lambert, P.; Yang, C.,
Identification, characterization and quantitation of pyrogenic polycylic aromatic hydrocarbons and other organic compounds in tire fire products,
J. Chromatogr. A, 2007, 1139, 1, 14-26, https://doi.org/10.1016/j.chroma.2006.10.085
. [all data]
Wang, Li, et al., 2007, 2
Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P.,
Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs
in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85. [all data]
Lundstedt, Haglund, et al., 2003
Lundstedt, S.; Haglund, P.; Öberg, L.,
Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil,
Environ. Toxicol. Chem., 2003, 22, 7, 1413-1420, https://doi.org/10.1002/etc.5620220701
. [all data]
Zamperlini, Silva, et al., 1997
Zamperlini, G.C.M.; Silva, M.R.S.; Vilegas, W.,
Identification of polycyclic aromatic hydrocarbons in sugar cane soot by gas chromatography-mass spectrometry,
Chromatographia, 1997, 46, 11/12, 655-663, https://doi.org/10.1007/BF02490527
. [all data]
Paschke, Herbel, et al., 1992
Paschke, A.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W.,
Determination of mono- to tetracyclic aromatic hydrocarbons in lubricating oil,
J. Hi. Res. Chromatogr., 1992, 15, 12, 827-833, https://doi.org/10.1002/jhrc.1240151211
. [all data]
Shlyakhov, 1984
Shlyakhov, A.F.,
Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
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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