Phenanthrene
- Formula: C14H10
- Molecular weight: 178.2292
- IUPAC Standard InChIKey: YNPNZTXNASCQKK-UHFFFAOYSA-N
- CAS Registry Number: 85-01-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Isotopologues:
- Other names: Phenanthren; Phenanthrin; Phenantrin
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Condensed phase thermochemistry data
Go To: Top, Reaction 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:
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 |
---|---|---|---|---|---|
ΔfH°solid | 110.1 ± 2.2 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There 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 |
ΔfH°solid | 109.8 ± 1.6 | kJ/mol | Ccb | Steele, Chirico, et al., 1990 | Δ Hfusion = 15.96±0.05 kJ/mol; ALS |
ΔfH°solid | 116.1 ± 1.4 | kJ/mol | Ccb | Coleman and Pilcher, 1966 | Author was aware that data differs from previously reported values; ALS |
ΔfH°solid | 113. | kJ/mol | Ccb | Bender and Farber, 1952 | ALS |
ΔfH°solid | 72.8 ± 2.6 | kJ/mol | Ccb | Richardson and Parks, 1939 | High 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 |
ΔcH°solid | -7040. ± 30. | kJ/mol | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
S°solid,1 bar | 215.06 | J/mol*K | N/A | Finke, Messerly, et al., 1977 | DH |
S°solid,1 bar | 211.7 | J/mol*K | N/A | Huffman, Parks, et al., 1931 | Extrapolation below 90 K, 65.19 J/mol*K.; DH |
Constant pressure heat capacity of solid
Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
220.3 | 298.15 | Steele, Chirico, et al., 1990 | DH |
220.62 | 298.15 | Finke, Messerly, et al., 1977 | T = 10 to 440 K.; DH |
267.4 | 343. | Rastogi and Bassi, 1964 | T = 343, 404 K.; DH |
134.7 | 298.15 | Ueberreiter and Orthmann, 1950 | T = 293 to 368 K. Equation only.; DH |
207.1 | 298.1 | Eibert, 1944 | T = 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 |
226.4 | 298.1 | Schmidt, 1941 | T = 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 |
233.5 | 297.5 | Huffman, Parks, et al., 1931 | T = 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
By formula: C14H10+ + C14H10 = (C14H10+ • C14H10)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 74.5 | kJ/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 120. | J/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
37. | 320. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
By formula: C14H11+ + C14H10 = (C14H11+ • C14H10)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 65.7 | kJ/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 120. | J/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
28. | 320. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated; M |
By formula: 7H2 + C14H10 = C14H24
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -565. | kJ/mol | Eqk | Frye, 1962 | gas phase; ALS |
By formula: 2H2 + C14H10 = C14H14
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -130. | kJ/mol | Eqk | Frye, 1962 | gas phase; ALS |
By formula: 4H2 + C14H10 = C14H18
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -250. | kJ/mol | Eqk | Frye, 1962 | gas phase; ALS |
By formula: H2 + C14H10 = C14H12
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -50. | kJ/mol | Eqk | Frye, 1962 | gas phase; ALS |
Ion clustering data
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry 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 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
By formula: C14H10+ + C14H10 = (C14H10+ • C14H10)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 74.5 | kJ/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 120. | J/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
37. | 320. | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
By formula: C14H11+ + C14H10 = (C14H11+ • C14H10)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 65.7 | kJ/mol | PHPMS | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 120. | J/mol*K | N/A | Meot-Ner (Mautner), 1980 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
28. | 320. | PHPMS | Meot-Ner (Mautner), 1980 | gas 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 |
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
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) T Temperature ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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