Phenanthrene, 1,2,3,4-tetrahydro-

Formula: C₁₄H₁₄
Molecular weight: 182.2610
IUPAC Standard InChI: InChI=1S/C14H14/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1,3,5,7,9-10H,2,4,6,8H2
IUPAC Standard InChIKey: UXNCDAQNSQBHEN-UHFFFAOYSA-N
CAS Registry Number: 1013-08-7
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: 1,2,3,4-Tetrahydrophenanthrene
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Gas phase thermochemistry data

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Data compiled as indicated in comments:
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
Δ_fH°_gas	22.07 ± 0.32	kcal/mol	Ccb	Shaw, David, et al., 1977	Unpublished W.D.Good; ALS

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
10.91	50.	Dorofeeva O.V., 1988	Recommended values were calculated statistically mechanically using force field approximation for polycyclic aromatic hydrocarbons to estimate the needed vibrational frequencies (see also [ Dorofeeva O.V., 1986]). These functions are reproduced in the reference book [ Frenkel M., 1994].; GT
16.80	100.
23.55	150.
31.154	200.
43.549	273.15
47.94 ± 0.60	298.15
48.272	300.
65.251	400.
79.912	500.
91.934	600.
101.74	700.
109.83	800.
116.57	900.
122.23	1000.
127.02	1100.
131.09	1200.
134.57	1300.
137.55	1400.
140.12	1500.

Condensed phase thermochemistry data

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Data compiled by: Eugene S. Domalski and Elizabeth D. Hearing

Quantity	Value	Units	Method	Reference	Comment
S°_liquid	68.499	cal/mol*K	N/A	Chirico, Hossenloop, et al., 1987

Constant pressure heat capacity of liquid

C_p,liquid (cal/mol*K)	Temperature (K)	Reference	Comment
66.506	298.15	Chirico, Hossenloop, et al., 1987	T = 5 to 430 K.

Reaction thermochemistry data

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Data compiled by: 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

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

By formula: 2H₂ + C₁₄H₁₀ = C₁₄H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-30.	kcal/mol	Eqk	Frye, 1962	gas phase

References

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Shaw, David, et al., 1977
Shaw, R.G.; David, M.; Benson, S.W., Thermochemistry of some six-membered cyclic and polycyclic compounds related to coal, J. Phys. Chem., 1977, 81, 1716-1729. [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]

Dorofeeva O.V., 1986
Dorofeeva O.V., On calculation of thermodynamic properties of polycyclic aromatic hydrocarbons, Thermochim. Acta, 1986, 102, 59-66. [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]

Chirico, Hossenloop, et al., 1987
Chirico, R.D.; Hossenloop, I.A.; Nguyen, A.; Strube, M.M.; Steele, W.V., Thermodynamic studies related to the hydrogenation of phenanthrene, NIPER Report, 1987, 247, 107p. [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

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Symbols used in this document:

C_p,gas	Constant pressure heat capacity of gas
C_p,liquid	Constant pressure heat capacity of liquid
S°_liquid	Entropy of liquid at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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