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
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
Data at other public NIST sites:
- Gas Phase Kinetics Database
- NIST Polycyclic Aromatic Hydrocarbon Structure Index
Options:
- Switch to calorie-based units

Data at NIST subscription sites:

NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Condensed phase thermochemistry data

Go To: Top, IR Spectrum, References, Notes

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	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
Δ_fH°_solid	109.8 ± 1.6	kJ/mol	Ccb	Steele, Chirico, et al., 1990	Δ Hfusion = 15.96±0.05 kJ/mol; ALS
Δ_fH°_solid	116.1 ± 1.4	kJ/mol	Ccb	Coleman and Pilcher, 1966	Author was aware that data differs from previously reported values; ALS
Δ_fH°_solid	113.	kJ/mol	Ccb	Bender and Farber, 1952	ALS
Δ_fH°_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
Δ_cH°_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

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

IR Spectrum

Go To: Top, Condensed phase thermochemistry data, References, Notes

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

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

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
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.