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

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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:
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
Δfgas-8.90 ± 0.76kcal/molCcbBoyd, Sanwal, et al., 1971Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -9.1 ± 0.99 kcal/mol; ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
11.8150.Dorofeeva O.V., 1988These 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
18.50100.
25.574150.
33.370200.
46.499273.15
51.29 ± 0.24298.15
51.649300.
70.648400.
87.459500.
101.46600.
113.02700.
122.63800.
130.69900.
137.501000.
143.271100.
148.191200.
152.401300.
156.021400.
159.131500.

Condensed phase thermochemistry data

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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:
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
Δfsolid-28.56 ± 0.70kcal/molCcbBoyd, Sanwal, et al., 1971Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -28.67 ± 0.69 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Δcsolid-1902.99 ± 0.69kcal/molCcbBoyd, Sanwal, et al., 1971Corresponding Δfsolid = -28.56 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
78.30327.Boyd, Sanwal, et al., 1971, 2T = 327 to 390 K. Four temperatures.; DH

Phase change data

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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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil567.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus346.KN/ABoyd, Sanwal, et al., 1971, 3Uncertainty assigned by TRC = 1. K; TRC
Tfus347.KN/ASmith and Lo, 1948Uncertainty assigned by TRC = 6. K; isomer not identified; TRC
Tfus346.4KN/ALarsen, Thorpe, et al., 1942Uncertainty assigned by TRC = 1. K; TRC
Tfus346.15KN/AWaterman, Leendertse, et al., 1939Uncertainty assigned by TRC = 1.5 K; specific isomer not identified; TRC
Tfus347.KN/ABrown, Durand, et al., 1936Uncertainty assigned by TRC = 6. K; isomer not identified; TRC
Quantity Value Units Method Reference Comment
Ttriple345.390KN/AGammon, Callanan, et al., 1982Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Δsub19.7 ± 0.3kcal/molVBoyd, Sanwal, et al., 1971ALS
Δsub19.7kcal/molN/ABoyd, Sanwal, et al., 1971DRB
Δsub19.7 ± 0.29kcal/molBGBoyd, Sanwal, et al., 1971Based on data from 438. to 499. K. See also Pedley and Rylance, 1977.; AC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
440.20.016Weast and Grasselli, 1989BS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
10.9452.AStephenson and Malanowski, 1987Based on data from 437. to 498. K.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
4.383345.4Domalski and Hearing, 1996AC
4.2806346.Boyd, Sanwal, et al., 1971, 2DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
12.4346.Boyd, Sanwal, et al., 1971, 2DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
1.81331.4Domalski and Hearing, 1996CAL
12.7345.4

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.5736331.6crystaline, IIcrystaline, IPetropavlov, Tsygankova, et al., 1988DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
1.7331.6crystaline, IIcrystaline, IPetropavlov, Tsygankova, et al., 1988DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Quantity Value Units Method Reference Comment
Proton affinity (review)202.1kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity194.7kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
7.86 ± 0.05EQMautner(Meot-Ner), 1980LLK

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Boyd, Sanwal, et al., 1971, 3
Boyd, R.H.; Sanwal, S.N.; Shary-Tehrany, S.; McNally, D., J. Phys. Chem., 1971, 75, 1264. [all data]

Smith and Lo, 1948
Smith, L.I.; Lo, C.P., The Jacobsen Reaction IX. 6,7-Dialkyltetralins, J. Am. Chem. Soc., 1948, 70, 2209. [all data]

Larsen, Thorpe, et al., 1942
Larsen, R.G.; Thorpe, R.E.; Armfield, F.A., Oxidation Characteristics of Pure Hydrocarbons, Ind. Eng. Chem., 1942, 34, 183. [all data]

Waterman, Leendertse, et al., 1939
Waterman, H.I.; Leendertse, J.J.; Cranendenk, A.C., Hydrogenation of anthracene and investigation of the resultant products., Recl. Trav. Chim. Pays-Bas, 1939, 58, 83. [all data]

Brown, Durand, et al., 1936
Brown, J.H.; Durand, H.W.; Marvel, C.S., The Reduction of Aromatic Compounds with Hydrogen and a Platinum Oxide- Platinum Black Catalysis in the Presence of Halogen Acid, J. Am. Chem. Soc., 1936, 58, 1594. [all data]

Gammon, Callanan, et al., 1982
Gammon, B.E.; Callanan, J.E.; Hossenlopp, I.A.; Osborn, A.G.; Good, W.D., Heat Capacitiy, Vapor Pressure and Derived Thermodynamic Properties of Octahydroanthracene in Proc. Symp. Thermophys. Prop., 8th, 1981, Gaithersburg, Vol. II, Sengers, J. V., Ed., ASME: New York, p 402, 1982. [all data]

Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J., , Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brighton, 1977. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Petropavlov, Tsygankova, et al., 1988
Petropavlov, N.N.; Tsygankova, I.G.; Teslenko, L.A., Microcalorimetric investigation of polymorphic transitions in organic crystals, Sov. Phys. Crystallogr., 1988, 33(6), 853-855. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Mautner(Meot-Ner), 1980
Mautner(Meot-Ner), M., Ion thermochemistry of low volatility compounds in the gas phase. 3. Polycyclic aromatics: Ionization energies, proton, and hydrogen affinities. Extrapolations to graphite, J. Phys. Chem., 1980, 84, 2716. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, References