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Phenanthrene, 4,5-dimethyl-

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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafsolid21.3 ± 1.4kcal/molCcbFrisch, 1962see Frisch, Barker, et al., 1963
Quantity Value Units Method Reference Comment
Deltacsolid-2004.3 ± 1.4kcal/molCcbFrisch, 1962see Frisch, Barker, et al., 1963; Corresponding «DELTA»fsolid = 21.26 kcal/mol (simple calculation by NIST; no Washburn corrections)

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 by: William E. Acree, Jr., James S. Chickos

Enthalpy of sublimation

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

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

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

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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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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

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References

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


Notes

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