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
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Isotopologues:
Other names: Phenanthren; Phenanthrin; Phenantrin
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- Gas Phase Kinetics Database
- NIST Polycyclic Aromatic Hydrocarbon Structure Index
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Condensed phase thermochemistry data

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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
Δ_fH°_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
Δ_fH°_solid	26.23 ± 0.38	kcal/mol	Ccb	Steele, Chirico, et al., 1990	Δ Hfusion = 15.96±0.05 kJ/mol; ALS
Δ_fH°_solid	27.76 ± 0.34	kcal/mol	Ccb	Coleman and Pilcher, 1966	Author was aware that data differs from previously reported values; ALS
Δ_fH°_solid	27.0	kcal/mol	Ccb	Bender and Farber, 1952	ALS
Δ_fH°_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
Δ_cH°_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

C_p,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/gK (20 to 98°C); Cp(liq) = 0.292 + 0.000923t cal/gK (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/gK (20 to 98°C); Cp(liq) = 0.3328 + 0.0006760t cal/gK (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

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

SOLID (1% IN KI); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm^-1 resolution
SOLID (OIL MULL); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm^-1 resolution
SOLUTION (10% IN CCl4 FOR 4000-1340, 10% IN CS2 FOR 1340-430, AND 10% IN CCl4 FOR 440-200 CM^-1); BECKMAN IR-12 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm^-1 resolution
SOLUTION (SATURATED IN HEPTANE); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY
4, 4 cm^-1 resolution
SOLUTION 4.5% (CS2 FOR 2-15 microns, AND C2Cl4 FOR 6.2-7.3 microns); PERKIN-ELMER 21 (GRATING); DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

References

Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Notes

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]

Notes

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Symbols used in this document:

C_p,solid	Constant pressure heat capacity of solid
S°_{solid,1 bar}	Entropy of solid at standard conditions (1 bar)
Δ_cH°_solid	Enthalpy of combustion of solid at standard conditions
Δ_fH°_solid	Enthalpy of formation of solid at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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