Phenanthrene

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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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
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
Δfsolid110.1 ± 2.2kJ/molReviewRoux, Temprado, et al., 2008There are sufficient high-quality literature values to make a good evaluation with a high degree of confidence. In general, the evaluated uncertainty limits are on the order of (0.5 to 2.5) kJ/mol.; DRB
Δfsolid109.8 ± 1.6kJ/molCcbSteele, Chirico, et al., 1990Δ Hfusion = 15.96±0.05 kJ/mol; ALS
Δfsolid116.1 ± 1.4kJ/molCcbColeman and Pilcher, 1966Author was aware that data differs from previously reported values; ALS
Δfsolid113.kJ/molCcbBender and Farber, 1952ALS
Δfsolid72.8 ± 2.6kJ/molCcbRichardson and Parks, 1939High level of uncertainty in the data; Reanalyzed by Cox and Pilcher, 1970, Original value = 70.88 kJ/mol; see Richardson, 1939; ALS
Quantity Value Units Method Reference Comment
Δcsolid-7040. ± 30.kJ/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
solid,1 bar215.06J/mol*KN/AFinke, Messerly, et al., 1977DH
solid,1 bar211.7J/mol*KN/AHuffman, Parks, et al., 1931Extrapolation below 90 K, 65.19 J/mol*K.; DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
220.3298.15Steele, Chirico, et al., 1990DH
220.62298.15Finke, Messerly, et al., 1977T = 10 to 440 K.; DH
267.4343.Rastogi and Bassi, 1964T = 343, 404 K.; DH
134.7298.15Ueberreiter and Orthmann, 1950T = 293 to 368 K. Equation only.; DH
207.1298.1Eibert, 1944T = 20 to 200°C, equations only, in t°C. Cp(c) = 0.2003 + 0.00306t cal/g*K (20 to 98°C); Cp(liq) = 0.292 + 0.000923t cal/g*K (98 to 200°C).; DH
226.4298.1Schmidt, 1941T = 20 to 200°C, equations only, in t°C. Cp(c) = 0.2440 + 0.002604t - 0.000011t2 cal/g*K (20 to 98°C); Cp(liq) = 0.3328 + 0.0006760t cal/g*K (98 to 200°C).; DH
233.5297.5Huffman, Parks, et al., 1931T = 93 to 304 K. Value is unsmoothed experimental datum.; DH

Reaction thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Ion clustering data, 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 as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C14H10+ + Phenanthrene = (C14H10+ • Phenanthrene)

By formula: C14H10+ + C14H10 = (C14H10+ • C14H10)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr74.5kJ/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr120.J/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
37.320.PHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated; M

C14H11+ + Phenanthrene = (C14H11+ • Phenanthrene)

By formula: C14H11+ + C14H10 = (C14H11+ • C14H10)

Quantity Value Units Method Reference Comment
Δr65.7kJ/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr120.J/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
28.320.PHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated; M

7Hydrogen + Phenanthrene = Phenanthrene, tetradecahydro-

By formula: 7H2 + C14H10 = C14H24

Quantity Value Units Method Reference Comment
Δr-565.kJ/molEqkFrye, 1962gas phase; ALS

2Hydrogen + Phenanthrene = Phenanthrene, 1,2,3,4-tetrahydro-

By formula: 2H2 + C14H10 = C14H14

Quantity Value Units Method Reference Comment
Δr-130.kJ/molEqkFrye, 1962gas phase; ALS

4Hydrogen + Phenanthrene = Phenanthrene, 1,2,3,4,5,6,7,8-octahydro-

By formula: 4H2 + C14H10 = C14H18

Quantity Value Units Method Reference Comment
Δr-250.kJ/molEqkFrye, 1962gas phase; ALS

Hydrogen + Phenanthrene = Phenanthrene, 9,10-dihydro-

By formula: H2 + C14H10 = C14H12

Quantity Value Units Method Reference Comment
Δr-50.kJ/molEqkFrye, 1962gas phase; ALS

Ion clustering 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C14H10+ + Phenanthrene = (C14H10+ • Phenanthrene)

By formula: C14H10+ + C14H10 = (C14H10+ • C14H10)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr74.5kJ/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Δr120.J/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
37.320.PHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

C14H11+ + Phenanthrene = (C14H11+ • Phenanthrene)

By formula: C14H11+ + C14H10 = (C14H11+ • C14H10)

Quantity Value Units Method Reference Comment
Δr65.7kJ/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Δr120.J/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
28.320.PHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Ion clustering data, 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

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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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 113931

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References

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Ion clustering data, 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.

Roux, Temprado, et al., 2008
Roux, M.V.; Temprado, M.; Chickos, J.S.; Nagano, Y., Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons, J. Phys. Chem. Ref. Data, 2008, 37, 4, 1855-1996. [all data]

Steele, Chirico, et al., 1990
Steele, W.V.; Chirico, R.D.; Nguyen, A.; Hossenlopp, I.A.; Smith, N.K., Determination of ideal-gas enthalpies of formation for key compounds, Am. Inst. Chem. Eng. Symp. Ser. (AIChE Symp. Ser.), 1990, 138-154. [all data]

Coleman and Pilcher, 1966
Coleman, D.J.; Pilcher, G., Heats of combustion of biphenyl, bibenzyl, naphthalene, anthracene, and phenanthrene, Trans. Faraday Soc., 1966, 62, 821-827. [all data]

Bender and Farber, 1952
Bender, P.; Farber, J., The heats of combustion of anthracene transannular peroxide and dianthracene, J. Am. Chem. Soc., 1952, 74, 1450-1452. [all data]

Richardson and Parks, 1939
Richardson, J.W.; Parks, G.S., Thermal data on organic compounds. XIX. Modern combustion data for some non-volatile compounds containing carbon, hydrogen and oxygen, J. Am. Chem. Soc., 1939, 61, 3543-3546. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Richardson, 1939
Richardson, J.W., Precise determination of the heats of combustion of some representative organic compounds, Ph.D. Thesis for Standford University, 1939, 1-122. [all data]

Finke, Messerly, et al., 1977
Finke, H.L.; Messerly, J.F.; Lee, S.H.; Osborn, A.G.; Douslin, D.R., Comprehensive thermodynamic studies of seven aromatic hydrocarbons, J. Chem. Thermodyn., 1977, 9, 937-956. [all data]

Huffman, Parks, et al., 1931
Huffman, H.M.; Parks, G.S.; Barmore, M., Thermal data on organic compounds. X. Further studies on the heat capacities, entropies and free energies of hydrocarbons, J. Am. Chem. Soc., 1931, 53, 3876-3888. [all data]

Rastogi and Bassi, 1964
Rastogi, R.P.; Bassi, P.S., Mechanism of eutectic crystallization, J. Phys. Chem., 1964, 68, 2398-2406. [all data]

Ueberreiter and Orthmann, 1950
Ueberreiter, K.; Orthmann, H.-J., Specifische Wärme, spezifisches Volumen, Temperatur- und Wärme-leittähigkeit einiger disubstituierter Benzole und polycyclischer Systeme, Z. Natursforsch. 5a, 1950, 101-108. [all data]

Eibert, 1944
Eibert, J., Thesis Washington University (St. Louis), 1944. [all data]

Schmidt, 1941
Schmidt, W.R., Thesis Washington University (St. Louis), 1941. [all data]

Meot-Ner (Mautner), 1980
Meot-Ner (Mautner), M., Dimer Cations of Polycyclic Aromatics: Experimental Bonding Energies and Resonance Stabilization, J. Phys. Chem., 1980, 84, 21, 2724, https://doi.org/10.1021/j100458a012 . [all data]

Frye, 1962
Frye, C.G., Equilibria in the hydrogenation of polycyclic aromatics, J. Chem. Eng. Data, 1962, 7, 592-595. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Ion clustering data, Mass spectrum (electron ionization), References