Phenanthrene, 4,5-dimethyl-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Condensed phase thermochemistry data

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfsolid21.3 ± 1.4kcal/molCcbFrisch, 1962see Frisch, Barker, et al., 1963
Quantity Value Units Method Reference Comment
Δcsolid-2004.3 ± 1.4kcal/molCcbFrisch, 1962see Frisch, Barker, et al., 1963; Corresponding Δfsolid = 21.26 kcal/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

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

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
20.5383.GSNass, Lenoir, et al., 1995Based on data from 313. to 453. K.

Gas phase ion energetics data

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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:
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 ± 0.1EIDougherty, Bertorello, et al., 1971LLK
7.53 ± 0.04EINounou, 1966RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C13H9+12.4 ± 0.1?EIDougherty, Bertorello, et al., 1971LLK
C15H9+15.1 ± 0.1?EIDougherty, Bertorello, et al., 1971LLK
C15H10+15.3 ± 0.2?EINounou, 1966RDSH
C15H11+10.8 ± 0.1CH3EIDougherty, Bertorello, et al., 1971LLK
C15H11+10.8 ± 0.1CH3EINounou, 1966RDSH
C16H9+12.5 ± 0.22H2+HEINounou, 1966RDSH
C16H10+>16.?EIDougherty, Bertorello, et al., 1971LLK
C16H10+13.0 ± 0.22H2EINounou, 1966RDSH
C16H13+12.3 ± 0.1HEIDougherty, Bertorello, et al., 1971LLK

IR Spectrum

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

Data compiled by: Coblentz Society, Inc.


Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

Due to licensing restrictions, this spectrum cannot be downloaded.

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 SHELL OIL CO., HOUSTON, TEXAS, USA
NIST MS number 34571

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.


Gas Chromatography

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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedOV-101230.1963.Grimmer and Böhnke, 1975Gas Chrom Q; Column length: 10. m

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

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-11979.8Zhang, Shen, et al., 200025. m/0.2 mm/0.33 μm, 5. K/min; Tstart: 100. C; Tend: 180. C

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

View large format table.

Column type Active phase I Reference Comment
PackedOV-1011963.Kaliszan and Lamparczyk, 1978Program: not specified

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

View large format table.

Column type Active phase I Reference Comment
CapillaryCP Sil 8 CB327.16Garrigues, Parlanti, et al., 198750. m/0.22 mm/0.13 μm, H2, 120. C @ 2. min, 3. K/min; Tend: 270. C

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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.

Frisch, 1962
Frisch, M.A., A high precision calorimeter for ther measurement of small energy differences, Ph.D. Thesis for University of Wisconsin, 1962, 1-100. [all data]

Frisch, Barker, et al., 1963
Frisch, M.A.; Barker, C.; Margrave, J.L.; Newman, M.S., Strain energies in hydrocarbons from heats to combustion. I. 4,5-and 2,7-dimethylphenanthrenes, 1,12- and 5,8-benzo(c)phenanthrenes and 1',9- and 3',6-benzanthracenes, J. Am. Chem. Soc., 1963, 85, 2356-2357. [all data]

Nass, Lenoir, et al., 1995
Nass, Karen; Lenoir, Dieter; Kettrup, Antonius, Calculation of the Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons by an Incremental Procedure, Angew. Chem. Int. Ed. Engl., 1995, 34, 16, 1735-1736, https://doi.org/10.1002/anie.199517351 . [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]

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

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