Anthracene, 1,2,3,4,5,6,7,8-octahydro-

Formula: C₁₄H₁₈
Molecular weight: 186.2927
IUPAC Standard InChI: InChI=1S/C14H18/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h9-10H,1-8H2
IUPAC Standard InChIKey: LFAYMJXHGYUQNV-UHFFFAOYSA-N
CAS Registry Number: 1079-71-6
Chemical structure:
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Other names: s-Octahydroanthracene; Octahydroanthracene; 1,2,3,4,5,6,7,8-Octahydroanthracene; sym-Octahydroanthracene; Anthracene, octahydro-
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Gas phase thermochemistry data

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

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	-8.90 ± 0.76	kcal/mol	Ccb	Boyd, Sanwal, et al., 1971	Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -9.1 ± 0.99 kcal/mol; ALS

Constant pressure heat capacity of gas

C_p,gas (cal/mol*K)	Temperature (K)	Reference	Comment
11.81	50.	Dorofeeva O.V., 1988	These values are also reproduced in the reference book [ Frenkel M., 1994]. Recommended entropies are in agreement with the experimental values within their uncertainties. Discrepancies with S(T) and Cp(T) values calculated using molecular constants from molecular mechanics calculations [ Boyd R.H., 1971] amount to 4-10.5 J/mol*K.; GT
18.50	100.
25.574	150.
33.370	200.
46.499	273.15
51.29 ± 0.24	298.15
51.649	300.
70.648	400.
87.459	500.
101.46	600.
113.02	700.
122.63	800.
130.69	900.
137.50	1000.
143.27	1100.
148.19	1200.
152.40	1300.
156.02	1400.
159.13	1500.

Condensed phase thermochemistry data

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Data compiled as indicated in comments:
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	-28.56 ± 0.70	kcal/mol	Ccb	Boyd, Sanwal, et al., 1971	Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -28.67 ± 0.69 kcal/mol; ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_solid	-1902.99 ± 0.69	kcal/mol	Ccb	Boyd, Sanwal, et al., 1971	Corresponding Δ_fHº_solid = -28.56 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of solid

C_p,solid (cal/mol*K)	Temperature (K)	Reference	Comment
78.30	327.	Boyd, Sanwal, et al., 1971, 2	T = 327 to 390 K. Four temperatures.; DH

Reaction thermochemistry data

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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. 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

C₁₄H₁₈⁺ + Anthracene, 1,2,3,4,5,6,7,8-octahydro- = (C₁₄H₁₈⁺ • )

By formula: C₁₄H₁₈⁺ + C₁₄H₁₈ = (C₁₄H₁₈⁺ • C₁₄H₁₈)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.5	kcal/mol	PHPMS	Meot-Ner (Mautner), 1980	gas phase; Entropy change calculated or estimated,
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	28.	cal/mol*K	N/A	Meot-Ner (Mautner), 1980	gas phase; Entropy change calculated or estimated,

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
7.8	304.	PHPMS	Meot-Ner (Mautner), 1980	gas phase; Entropy change calculated or estimated,

C₁₄H₁₉⁺ + Anthracene, 1,2,3,4,5,6,7,8-octahydro- = (C₁₄H₁₉⁺ • )

By formula: C₁₄H₁₉⁺ + C₁₄H₁₈ = (C₁₄H₁₉⁺ • C₁₄H₁₈)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.2	kcal/mol	PHPMS	Meot-Ner (Mautner), 1980	gas phase; Entropy change calculated or estimated,
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	28.	cal/mol*K	N/A	Meot-Ner (Mautner), 1980	gas phase; Entropy change calculated or estimated,
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.1	kcal/mol	PHPMS	Meot-Ner (Mautner), 1980	gas phase; Entropy change calculated or estimated,

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Notes

Boyd, Sanwal, et al., 1971
Boyd, R.H.; Sanwal, S.N.; Shary-Tehrany, S.; McNally, D., The thermochemistry, thermodynamic functions, and molecular structures of some cyclic hydrocarbons, J. Phys. Chem., 1971, 75, 1264-1271. [all data]

Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P., Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [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]

Boyd R.H., 1971
Boyd R.H., The thermochemistry, thermodynamic functions, and molecular structures of some cyclic hydrocarbons, J. Phys. Chem., 1971, 75, 1264-1271. [all data]

Boyd, Sanwal, et al., 1971, 2
Boyd, R.H.; Sanwal, S.N.; Shary-Tehrany, S.; McNally, D., The thermochemistry, thermodynamic functions, and molecular structures of some cyclic hydrocarbons, J. Phys. Chem., 1971, 75, 1265-1271. [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]

Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, References

Symbols used in this document:

C_p,gas	Constant pressure heat capacity of gas
C_p,solid	Constant pressure heat capacity of solid
T	Temperature
Δ_cH°_solid	Enthalpy of combustion of solid at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_solid	Enthalpy of formation of solid at standard conditions
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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