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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, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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
Deltafgas-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
Deltafsolid-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
Deltacsolid-1902.99 ± 0.69kcal/molCcbBoyd, Sanwal, et al., 1971Corresponding «DELTA»fsolid = -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, Kenneth Kroenlein 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
Deltasub19.7 ± 0.3kcal/molVBoyd, Sanwal, et al., 1971ALS
Deltasub19.7kcal/molN/ABoyd, Sanwal, et al., 1971DRB
Deltasub19.7 ± 0.29kcal/molBGBoyd, Sanwal, et al., 1971Based on data from 438. - 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

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

Enthalpy of fusion

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

Entropy of fusion

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

Entropy of fusion

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

Enthalpy of phase transition

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

Entropy of phase transition

DeltaStrs (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:


Reaction 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 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+ bullet Anthracene, 1,2,3,4,5,6,7,8-octahydro-)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar16.5kcal/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated,
Quantity Value Units Method Reference Comment
Deltar28.cal/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated,

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
7.8304.PHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated,

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

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

Quantity Value Units Method Reference Comment
Deltar14.2kcal/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated,
Quantity Value Units Method Reference Comment
Deltar28.cal/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated,
Quantity Value Units Method Reference Comment
Deltar6.1kcal/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated,

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References, Notes

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

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

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, References, Notes

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

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

Spectrum

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Mass spectrum
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Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-3283
NIST MS number 228355

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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]

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, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References