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Phenanthrene, 4-methyl-

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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
Deltafgas195.8 ± 1.1kJ/molCcrChirico, Hossenlopp, et al., 1989Hfusion=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
Deltafsolid102.42 ± 0.67kJ/molCcrChirico, Hossenlopp, et al., 1989Hfusion=14.04 kJ/mol; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-7720.05 ± 0.56kJ/molCcrChirico, Hossenlopp, et al., 1989Hfusion=14.04 kJ/mol; Corresponding «DELTA»fsolid = 102.42 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar244.55J/mol*KN/AChirico, Hossenlopp, et al., 1989DH
solid,1 bar244.55J/mol*KN/AChirico, Hossenlopp, et al., 1988DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
263.13298.15Chirico, Hossenlopp, et al., 1989T = 10 to 500 K. Value is a graphical extrapolation.; DH
263.13298.15Chirico, Hossenlopp, et al., 1988T = 10 to 500 K. Value is a graphical extrapolation.; DH

Phase change 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Ttriple324.920KN/AChirico, Hossenlopp, et al., 1989, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Deltasub93.4kJ/molN/AChirico, Hossenlopp, et al., 1989DRB

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
74.4 ± 0.2380.EB,IPChirico, Hossenlopp, et al., 1989Based on data from 368. - 647. K.; AC
71.8 ± 0.1420.EB,IPChirico, Hossenlopp, et al., 1989Based on data from 368. - 647. K.; AC
69.2 ± 0.1460.EB,IPChirico, Hossenlopp, et al., 1989Based on data from 368. - 647. K.; AC
66.7 ± 0.1500.EB,IPChirico, Hossenlopp, et al., 1989Based on data from 368. - 647. K.; AC
64.2 ± 0.1540.EB,IPChirico, Hossenlopp, et al., 1989Based on data from 368. - 647. K.; AC
61.6 ± 0.1580.EB,IPChirico, Hossenlopp, et al., 1989Based on data from 368. - 647. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
14.04324.9Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
0.12182.Domalski and Hearing, 1996CAL
0.11295.
43.21324.9

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.0224182.0crystaline, IIIcrystaline, IIChirico, Hossenlopp, et al., 1989Extrapolated value.; DH
0.0333295.0crystaline, IIcrystaline, IChirico, Hossenlopp, et al., 1989Extrapolated value.; DH
14.039324.925crystaline, IliquidChirico, Hossenlopp, et al., 1989DH
0.0224182.0crystaline, IIIcrystaline, IIChirico, Hossenlopp, et al., 1988Extrapolated value.; DH
0.0333295.crystaline, IIcrystaline, IChirico, Hossenlopp, et al., 1988Extrapolated value.; DH
14.039324.925crystaline, IliquidChirico, Hossenlopp, et al., 1988DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.12182.0crystaline, IIIcrystaline, IIChirico, Hossenlopp, et al., 1989Extrapolated; DH
0.11295.0crystaline, IIcrystaline, IChirico, Hossenlopp, et al., 1989Extrapolated; DH
43.21324.925crystaline, IliquidChirico, Hossenlopp, et al., 1989DH
0.12182.0crystaline, IIIcrystaline, IIChirico, Hossenlopp, et al., 1988Extrapolated; DH
0.11295.crystaline, IIcrystaline, IChirico, Hossenlopp, et al., 1988Extrapolated; DH
43.21324.925crystaline, IliquidChirico, Hossenlopp, et al., 1988DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Gas phase ion energetics 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
7.1 ± 0.1EIDougherty, Bertorello, et al., 1971LLK
7.70 ± 0.02EINounou, 1966RDSH
7.70 ± 0.02EIBonnier, Gelus, et al., 1965RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C13H9+12.7 ± 0.1C2H3EIDougherty, Bertorello, et al., 1971LLK
C15H9+14.4 ± 0.1H2+HEIDougherty, Bertorello, et al., 1971LLK
C15H11+12.0 ± 0.1HEIDougherty, Bertorello, et al., 1971LLK
C15H11+12.2 ± 0.2HEINounou, 1966RDSH

IR Spectrum

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Data compiled by: Coblentz Society, Inc.


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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Mass 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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Bavin, 1967
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. 19817
Instrument Beckmann DK 2
Melting point 52-53

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedOV-101230.1959.Grimmer and Böhnke, 1975Gas Chrom Q; Column length: 10. m
CapillaryOV-101230.1959.Grimmer and Böhnke, 1972N2; Column length: 50. m; Column diameter: 0.50 mm

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
PackedOV-1011959.Kaliszan and Lamparczyk, 1978Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5322.92Pedersen, Durant, et al., 200530. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 1.5 min, 6. K/min, 310. C @ 10. min
CapillaryHP-5322.78Marynowski, Pieta, et al., 200460. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 35. C; Tend: 300. C
CapillaryDB-5MS322.87Chen, Keeran, et al., 200230. m/0.25 mm/0.5 «mu»m, 40. C @ 1. min, 4. K/min; Tend: 310. C
CapillaryPTE-5323.28Wang, Jia, et al., 200030. m/0.25 mm/0.25 «mu»m, 60. C @ 1.5 min, 8. K/min, 300. C @ 12.5 min
CapillaryDB-5323.24Williams and Horne, 1995He, 60. C @ 2. min, 5. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tend: 270. C
CapillaryDB-5322.90Wang, Fingas, et al., 199430. m/0.32 mm/0.25 «mu»m, He, 50. C @ 2. min, 6. K/min; Tend: 300. C
CapillaryCP Sil 8 CB323.1Bundt, Herbel, et al., 199150. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 80. C; Tend: 300. C
CapillaryDB-5323.3Palmentier, Britten, et al., 198980. C @ 1. min, 3.5 K/min, 300. C @ 10. min; Column length: 30. m; Column diameter: 0.32 mm
CapillarySE-52322.81Vassilaros, Kong, et al., 198220. m/0.30 mm/0.25 «mu»m, H2, 40. C @ 2. min, 4. K/min; Tend: 265. C
CapillarySE-52323.17Lee, Vassilaros, et al., 197912. m/0.3 mm/0.34 «mu»m, He, 2. K/min; Tstart: 50. C; Tend: 250. C

Lee's RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5MS322.74Wang, Li, et al., 200730. m/0.25 mm/0.25 «mu»m, He; Program: 60C(2min) => 6C/min => 258C => 2C/min => 300C(4min)
CapillaryHP-5MS322.74Wang, Li, et al., 2007, 230. m/0.25 mm/0.25 «mu»m, He; Program: not specified
CapillaryHP-5MS322.78Wang, Li, et al., 2007, 230. m/0.25 mm/0.25 «mu»m, He; Program: not specified
CapillaryHP-5MS322.90Wang, Li, et al., 2007, 230. m/0.25 mm/0.25 «mu»m, He; Program: not specified
CapillaryDB-5322.8Lundstedt, Haglund, et al., 200330. m/0.25 mm/0.25 «mu»m; Program: not specified
CapillaryDB-5321.82Zamperlini, Silva, et al., 199730. m/0.25 mm/0.25 «mu»m, He; Program: 90C (1min) => 10C/min => 120C => 4C/min => 310C (20min)
CapillaryDB-5323.1Paschke, Herbel, et al., 199230. m/0.25 mm/0.25 «mu»m, He; Program: 60 0C (3 min) 10 0C/min -> 100 0C (3 min) 5 0C/min -> 300 0C
CapillaryCP Sil 8 CB322.8Bundt, Herbel, et al., 199150. m/0.25 mm/0.25 «mu»m, He; Program: not specified
CapillaryCP Sil 8 CB323.3Bundt, Herbel, et al., 199150. m/0.25 mm/0.25 «mu»m, He; Program: not specified
CapillarySE-52323.17Shlyakhov, 1984Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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.

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]

Chirico, Hossenlopp, et al., 1989, 2
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. [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Dougherty, Bertorello, et al., 1971
Dougherty, R.C.; Bertorello, H.E.; Martinez de Bertorello, M., Mass spectra and thermochemistry of methyl phenanthrenes. A contribution to the analogy between mass spectral and thermal fragmentation reactions, Org. Mass Spectrom., 1971, 5, 1321. [all data]

Nounou, 1966
Nounou, P., 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, J. Chim. Phys., 1966, 63, 994. [all data]

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, J. Chim. Phys., 1965, 10, 1191. [all data]

Bavin, 1967
Bavin, P.M.G., UV atlas of organic compouds, 1967, 3, E3/10. [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, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References