Phenanthrene, 4,5-dimethyl-

Formula: C₁₆H₁₄
Molecular weight: 206.2824
IUPAC Standard InChI: InChI=1S/C16H14/c1-11-5-3-7-13-9-10-14-8-4-6-12(2)16(14)15(11)13/h3-10H,1-2H3
IUPAC Standard InChIKey: GWWHAAHVHHLOQW-UHFFFAOYSA-N
CAS Registry Number: 3674-69-9
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: 4,5-Dimethylphenanthrene; 4,5-methylphenanthrene
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Gas phase ion energetics data

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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

View reactions leading to C₁₆H₁₄⁺ (ion structure unspecified)

Ionization energy determinations

IE (eV)	Method	Reference	Comment
7.6 ± 0.1	EI	Dougherty, Bertorello, et al., 1971	LLK
7.53 ± 0.04	EI	Nounou, 1966	RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₁₃H₉⁺	12.4 ± 0.1	?	EI	Dougherty, Bertorello, et al., 1971	LLK
C₁₅H₉⁺	15.1 ± 0.1	?	EI	Dougherty, Bertorello, et al., 1971	LLK
C₁₅H₁₀⁺	15.3 ± 0.2	?	EI	Nounou, 1966	RDSH
C₁₅H₁₁⁺	10.8 ± 0.1	CH₃	EI	Dougherty, Bertorello, et al., 1971	LLK
C₁₅H₁₁⁺	10.8 ± 0.1	CH₃	EI	Nounou, 1966	RDSH
C₁₆H₉⁺	12.5 ± 0.2	2H₂+H	EI	Nounou, 1966	RDSH
C₁₆H₁₀⁺	>16.	?	EI	Dougherty, Bertorello, et al., 1971	LLK
C₁₆H₁₀⁺	13.0 ± 0.2	2H₂	EI	Nounou, 1966	RDSH
C₁₆H₁₃⁺	12.3 ± 0.1	H	EI	Dougherty, Bertorello, et al., 1971	LLK

Gas Chromatography

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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
Packed	OV-101	230.	1963.	Grimmer and Böhnke, 1975	Gas Chrom Q; Column length: 10. m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	OV-1	1979.8	Zhang, Shen, et al., 2000	25. m/0.2 mm/0.33 μm, 5. K/min; T_start: 100. C; T_end: 180. C

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

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Column type	Active phase	I	Reference	Comment
Packed	OV-101	1963.	Kaliszan and Lamparczyk, 1978	Program: not specified

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

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Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 8 CB	327.16	Garrigues, Parlanti, et al., 1987	50. m/0.22 mm/0.13 μm, H2, 120. C @ 2. min, 3. K/min; T_end: 270. C

References

Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes

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]

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]

Zhang, Shen, et al., 2000
Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H., Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry, Chin. J. Chromatogr., 2000, 18, 3, 241-246. [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]

Garrigues, Parlanti, et al., 1987
Garrigues, P.; Parlanti, E.; Radke, M.; Bellocq, J.; Willsch, H.; Ewald, M., Identification of alkylphenanthrenes in shale oil and coal by liquid and capillary gas chromatography and high-resolution spectrofluorimetry (Shpol'skii effect), J. Chromatogr., 1987, 395, 217-228, https://doi.org/10.1016/S0021-9673(01)94112-3 . [all data]

Notes

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Symbols used in this document:

AE Appearance energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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