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Perylene

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Gas phase thermochemistry data

Go To: Top, 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas318.3 ± 3.7kJ/molReviewRoux, Temprado, et al., 2008There are insufficient literature values to properly evaluate the data and insufficient information to construct thermochemical cycles or estimate values for comparison, and one must rely solely upon reported uncertainities and the quality of the measurements. In general, the evaluated uncertainty limits are on the order of (3 to 9) kJ/mol.; DRB

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
47.5350.Dorofeeva O.V., 1988Recommended 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, Moiseeva N.F., 1989]). These functions are reproduced in the reference book [ Frenkel M., 1994].; GT
80.23100.
119.96150.
164.18200.
232.28273.15
255.4 ± 2.5298.15
257.13300.
343.29400.
414.92500.
472.09600.
517.61700.
554.33800.
584.35900.
609.221000.
630.011100.
647.531200.
662.391300.
675.091400.
685.981500.

Condensed phase thermochemistry data

Go To: Top, Gas 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 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
Deltafsolid182.4 ± 2.7kJ/molReviewRoux, Temprado, et al., 2008There are insufficient literature values to properly evaluate the data and insufficient information to construct thermochemical cycles or estimate values for comparison, and one must rely solely upon reported uncertainities and the quality of the measurements. In general, the evaluated uncertainty limits are on the order of (3 to 9) kJ/mol.; DRB
Deltafsolid182.7 ± 0.46kJ/molCcrWestrum and Wong, 1967ALS
Quantity Value Units Method Reference Comment
Deltacsolid-9767.97 ± 0.46kJ/molCcrWestrum and Wong, 1967Corresponding «DELTA»fsolid = 182.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-9754. ± 61.kJ/molCcbPongratz and Griengl, 1929At 288 K; Corresponding «DELTA»fsolid = 168.65 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar264.6J/mol*KN/AWong and Westrum, 1980DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
274.9298.15Wong and Westrum, 1980T = 5 to 575 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tfus543. ± 10.KAVGN/AAverage of 20 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple550.95KN/AWong and Westrum, 1980, 2Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Deltavap119.5kJ/molCGCZhao, Unhannanant, et al., 2008AC
Deltavap123.1 ± 1.7kJ/molCGCChickos, Webb, et al., 2002AC
Quantity Value Units Method Reference Comment
Deltasub135.9 ± 2.6kJ/molReviewRoux, Temprado, et al., 2008There are sufficient literature values to make a qualified recommendation where the suggested value is in good agreement with values predicted using thermochemical cycles or from reliable estimates. In general, the evaluated uncertainty limits are on the order of (2 to 4) kJ/mol.; DRB
Deltasub145.2 ± 2.5kJ/molC,MEGigli, Malaspina, et al., 1973Based on data from 443. - 518. K.; AC
Deltasub125.5 ± 4.2kJ/molMEWakayama and Inokuchi, 1967See also Cox and Pilcher, 1970.; AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
89.9398.GCLei, Chankalal, et al., 2002Based on data from 323. - 473. K.; AC

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
132.6 ± 3.6408.MEOja and Suuberg, 1998Based on data from 391. - 424. K.; AC
123.2383.GSNass, Lenoir, et al., 1995Based on data from 313. - 453. K.; AC
139.418.N/AHoyer and Peperle, 1958Based on data from 383. - 453. K. See also Stephenson and Malanowski, 1987.; AC
129.6 ± 2.1415.MEInokuchi, Shiba, et al., 1952AC
121.3370.MEInokuchi, 1951AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
32.580551.29Sabbah and El Watik, 1992DH
31.88551.Domalski and Hearing, 1996See also Acree, 1993.; AC

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
31.874550.95crystaline, IliquidWong and Westrum, 1980DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
57.91550.95crystaline, IliquidWong and Westrum, 1980DH

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

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

C20H12+ + Perylene = (C20H12+ bullet Perylene)

By formula: C20H12+ + C20H12 = (C20H12+ bullet C20H12)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar82.4kJ/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar120.J/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

Free energy of reaction

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

C20H13+ + Perylene = (C20H13+ bullet Perylene)

By formula: C20H13+ + C20H12 = (C20H13+ bullet C20H12)

Quantity Value Units Method Reference Comment
Deltar79.9kJ/molPHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar120.J/mol*KN/AMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

Free energy of reaction

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

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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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 R. C. LAO, R. S. THOMAS, J. L. MONKMAN
NIST MS number 27346

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, 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.

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]

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]

Moiseeva N.F., 1989
Moiseeva N.F., Development of Benson group additivity method for estimation of ideal gas thermodynamic properties of polycyclic aromatic hydrocarbons, Thermochim. Acta, 1989, 153, 77-85. [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]

Westrum and Wong, 1967
Westrum, E.F., Jr.; Wong, S., Strain energies and thermal properties of globular and polynuclear aromatic molecules, AEC Rept. Coo-1149-92, Contract AT(11-1)-1149, 1967, 1-7. [all data]

Pongratz and Griengl, 1929
Pongratz, A.; Griengl, F., Uber Verbrennungswarmen des Perylens und einiger seiner Derivate (XXVI. MitteHung) Untersuchungen uber Perylen und seine Derivate, Monatsh. Chem., 1929, 53, 256-262. [all data]

Wong and Westrum, 1980
Wong, W.K.; Westrum, E.F., Jr., Thermodynamics of polynuclear aromatic molecules. II. Low temperature thermal properties of perylene, coronene, and naphthacene, Mol. Cryst. Liq. Cryst., 1980, 61, 207-228. [all data]

Wong and Westrum, 1980, 2
Wong, W.-K.; Westrum, E.F., Thermodynamics of polynuclear aromatic molecules II. Low-temp. thermal properties of perylene, coronene, and naphthacene, Mol. Cryst. Liq. Cryst., 1980, 61, 207. [all data]

Zhao, Unhannanant, et al., 2008
Zhao, Hui; Unhannanant, Patamaporn; Hanshaw, William; Chickos, James S., Enthalpies of Vaporization and Vapor Pressures of Some Deuterated Hydrocarbons. Liquid-Vapor Pressure Isotope Effects, J. Chem. Eng. Data, 2008, 53, 7, 1545-1556, https://doi.org/10.1021/je800091s . [all data]

Chickos, Webb, et al., 2002
Chickos, James S.; Webb, Paul; Nichols, Gary; Kiyobayashi, Tetsu; Cheng, Pei-Chao; Scott, Lawrence, The enthalpy of vaporization and sublimation of corannulene, coronene, and perylene at T= 298.15 K, The Journal of Chemical Thermodynamics, 2002, 34, 8, 1195-1206, https://doi.org/10.1006/jcht.2002.0977 . [all data]

Gigli, Malaspina, et al., 1973
Gigli, R.; Malaspina, L.; Bardi, G., Ann. Chim. (Rome), 1973, 63, 627. [all data]

Wakayama and Inokuchi, 1967
Wakayama, Nobuko; Inokuchi, Hiroo, Heats of Sublimation of Polycyclic Aromatic Hydrocarbons and Their Molecular Packings, Bull. Chem. Soc. Jpn., 1967, 40, 10, 2267-2271, https://doi.org/10.1246/bcsj.40.2267 . [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press Inc., London, 1970, 643. [all data]

Lei, Chankalal, et al., 2002
Lei, Ying Duan; Chankalal, Raymond; Chan, Anita; Wania, Frank, Supercooled Liquid Vapor Pressures of the Polycyclic Aromatic Hydrocarbons, J. Chem. Eng. Data, 2002, 47, 4, 801-806, https://doi.org/10.1021/je0155148 . [all data]

Oja and Suuberg, 1998
Oja, Vahur; Suuberg, Eric M., Vapor Pressures and Enthalpies of Sublimation of Polycyclic Aromatic Hydrocarbons and Their Derivatives, J. Chem. Eng. Data, 1998, 43, 3, 486-492, https://doi.org/10.1021/je970222l . [all data]

Nass, Lenoir, et al., 1995
Nass, Karen; Lenoir, Dieter; Kettrup, Antonius, Calculation of the Thermodynamic Properties of Polycyclic Aromatic Hydrocarbons by an Incremental Procedure, Angew. Chem. Int. Ed. Engl., 1995, 34, 16, 1735-1736, https://doi.org/10.1002/anie.199517351 . [all data]

Hoyer and Peperle, 1958
Hoyer, H.; Peperle, W., Z. Elektrochem., 1958, 62, 61. [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]

Inokuchi, Shiba, et al., 1952
Inokuchi, Hiroo; Shiba, Sukekuni; Handa, Takashi; Akamatu, Hideo, Heats of Sublimation of Condensed Polynuclear Aromatic Hydrocarbons, Bull. Chem. Soc. Jpn., 1952, 25, 5, 299-302, https://doi.org/10.1246/bcsj.25.299 . [all data]

Inokuchi, 1951
Inokuchi, H., J. Chem. Soc. Jpn. Pure Chem. Sect., 1951, 72, 552. [all data]

Sabbah and El Watik, 1992
Sabbah, R.; El Watik, L., New reference materials for the calibration (temperature and energy) of differential thermal analysers and scanning calorimeters, J. Therm. Anal., 1992, 38(4), 855-863. [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]

Acree, 1993
Acree, William E., Thermodynamic properties of organic compounds, Thermochimica Acta, 1993, 219, 97-104, https://doi.org/10.1016/0040-6031(93)80486-T . [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, Mass spectrum (electron ionization), References