Phenanthrene
- Formula: C14H10
- Molecular weight: 178.2292
- IUPAC Standard InChI: InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
- 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
The 3d structure may be viewed using Java or Javascript. - Isotopologues:
- Other names: Phenanthren; Phenanthrin; Phenantrin
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 48.33 ± 0.55 | kcal/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°gas | 48.1 ± 1.1 | kcal/mol | Ccb | Steele, Chirico, et al., 1990 | Δ Hfusion = 15.96±0.05 kJ/mol; ALS |
| ΔfH°gas | 49.5 ± 1.1 | kcal/mol | Ccb | Coleman and Pilcher, 1966 | Author was aware that data differs from previously reported values; ALS |
| ΔfH°gas | 48.71 | kcal/mol | N/A | Bender and Farber, 1952 | Value computed using ΔfHsolid° value of 113.0 kj/mol from Bender and Farber, 1952 and ΔsubH° value of 90.8 kj/mol from Bender and Farber, 1952.; DRB |
| ΔfH°gas | 39.10 | kcal/mol | N/A | Richardson and Parks, 1939 | Value computed using ΔfHsolid° value of 72.8±2.6 kj/mol from Richardson and Parks, 1939 and ΔsubH° value of 90.8 kj/mol from Richardson and Parks, 1939.; DRB |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 9.883 | 50. | Dorofeeva O.V., 1988 | These functions are also reproduced in the reference book [ Frenkel M., 1994]. Recommended values of S(T) and Cp(T) agree with those calculated by [ Kudchadker S.A., 1979] within 1.3 J/mol*K.; GT |
| 14.87 | 100. | ||
| 21.20 | 150. | ||
| 28.578 | 200. | ||
| 40.325 | 273.15 | ||
| 44.37 ± 0.24 | 298.15 | ||
| 44.673 | 300. | ||
| 59.852 | 400. | ||
| 72.514 | 500. | ||
| 82.636 | 600. | ||
| 90.729 | 700. | ||
| 97.290 | 800. | ||
| 102.69 | 900. | ||
| 107.18 | 1000. | ||
| 110.97 | 1100. | ||
| 114.17 | 1200. | ||
| 116.90 | 1300. | ||
| 119.23 | 1400. | ||
| 121.25 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry 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 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 | 26.31 ± 0.53 | kcal/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 | 26.23 ± 0.38 | kcal/mol | Ccb | Steele, Chirico, et al., 1990 | Δ Hfusion = 15.96±0.05 kJ/mol; ALS |
| ΔfH°solid | 27.76 ± 0.34 | kcal/mol | Ccb | Coleman and Pilcher, 1966 | Author was aware that data differs from previously reported values; ALS |
| ΔfH°solid | 27.0 | kcal/mol | Ccb | Bender and Farber, 1952 | ALS |
| ΔfH°solid | 17.41 ± 0.62 | kcal/mol | Ccb | Richardson and Parks, 1939 | High level of uncertainty in the data; Reanalyzed by Cox and Pilcher, 1970, Original value = 16.94 kcal/mol; see Richardson, 1939; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -1683. ± 8. | kcal/mol | AVG | N/A | Average of 7 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 51.401 | cal/mol*K | N/A | Finke, Messerly, et al., 1977 | DH |
| S°solid,1 bar | 50.60 | cal/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 (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 52.65 | 298.15 | Steele, Chirico, et al., 1990 | DH |
| 52.729 | 298.15 | Finke, Messerly, et al., 1977 | T = 10 to 440 K.; DH |
| 63.91 | 343. | Rastogi and Bassi, 1964 | T = 343, 404 K.; DH |
| 32.19 | 298.15 | Ueberreiter and Orthmann, 1950 | T = 293 to 368 K. Equation only.; DH |
| 49.50 | 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 |
| 54.11 | 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 |
| 55.81 | 297.5 | Huffman, Parks, et al., 1931 | T = 93 to 304 K. Value is unsmoothed experimental datum.; DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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]
Dorofeeva O.V., 1988
Dorofeeva O.V.,
Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons in the Gaseous Phase. Institute for High Temperatures, USSR Academy of Sciences, Preprint No.1-238 (in Russian), Moscow, 1988. [all data]
Frenkel M., 1994
Frenkel M.,
Thermodynamics of Organic Compounds in the Gas State, Vol. I, II, Thermodynamics Research Center, College Station, Texas, 1994, 1994. [all data]
Kudchadker S.A., 1979
Kudchadker S.A.,
Chemical thermodynamic properties of anthracene and phenathrene,
J. Chem. Thermodyn., 1979, 11, 1051-1059. [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]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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