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Pyrene

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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:
DRB - Donald R. Burgess, Jr.
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
Deltafgas53.90 ± 0.60kcal/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
Deltafgas53.94 ± 0.31kcal/molCcrSmith, Stewart, et al., 1980ALS
Deltafgas51.36kcal/molN/AWestrum and Wong, 1967Value computed using «DELTA»fHsolid° value of 114.7±0.4 kj/mol from Westrum and Wong, 1967 and «DELTA»subH° value of 100.2 kj/mol from Smith, Stewart, et al., 1980.; DRB
Deltafgas51.36kcal/molN/ARichardson and Parks, 1939Value computed using «DELTA»fHsolid° value of 114.7±3.6 kj/mol from Richardson and Parks, 1939 and «DELTA»subH° value of 100.2 kj/mol from Smith, Stewart, et al., 1980.; DRB

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
9.63250.Dorofeeva O.V., 1988These functions are also reproduced in the reference book [ Frenkel M., 1994]. Recommended entropy and heat capacity values are in close agreement with other statistically calculated values [ Smith N.K., 1980] at T=400-500 K. The disagreement increases up to 2 J/mol*K for T=200 and 600 K.; GT
15.01100.
22.47150.
31.047200.
44.304273.15
48.80 ± 0.24298.15
49.135300.
65.856400.
79.730500.
90.791600.
99.603700.
106.71800.
112.54900.
117.371000.
121.411100.
124.821200.
127.721300.
130.191400.
132.321500.

Condensed phase thermochemistry data

Go To: Top, Gas 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:
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
Deltafsolid29.92 ± 0.55kcal/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
Deltafsolid29.99 ± 0.30kcal/molCcrSmith, Stewart, et al., 1980ALS
Deltafsolid27.41 ± 0.09kcal/molCcrWestrum and Wong, 1967ALS
Deltafsolid27.42 ± 0.85kcal/molCcbRichardson and Parks, 1939Reanalyzed by Cox and Pilcher, 1970, Original value = 26.90 kcal/mol; see Richardson, 1939; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-1876.4 ± 0.24kcal/molCcrSmith, Stewart, et al., 1980Corresponding «DELTA»fsolid = 29.97 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-1873.83 ± 0.09kcal/molCcrWestrum and Wong, 1967Corresponding «DELTA»fsolid = 27.44 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-1873.81 ± 0.84kcal/molCcbRichardson and Parks, 1939Reanalyzed by Cox and Pilcher, 1970, Original value = -1872.97 kcal/mol; see Richardson, 1939; Corresponding «DELTA»fsolid = 27.42 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar53.750cal/mol*KN/AWong and Westrum, 1971DH
solid,1 bar51.41cal/mol*KN/AJacobs and Parks, 1934Extrapolation below 90 K, 59.79 J/mol*K. Hump in Cp curve around 116 K, probably 2nd order transition. H = 100 J/mol.; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
54.818298.15Smith, Stewart, et al., 1980DH
54.900298.15Wong and Westrum, 1971T = 5 to 484 K.; DH
54.410291.1Jacobs and Parks, 1934T = 94 to 292 K. Value is unsmoothed experimental datum.; 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tfus424. ± 3.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple423.81KN/AWong and Westrum, 1971, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Deltavap22.1 ± 0.26kcal/molCGCHanshaw, Nutt, et al., 2008AC
Deltavap20.8 ± 0.31kcal/molGCTeodorescu, Barhala, et al., 2006Based on data from 423. - 493. K.; AC
Quantity Value Units Method Reference Comment
Deltasub24.98kcal/molMESiddiqi, Siddiqui, et al., 2009Based on data from 341. - 418. K.; AC
Deltasub23.97 ± 0.24kcal/molReviewRoux, Temprado, et al., 2008There are sufficient high-quality literature values to make a good evaluation with a high degree of confidence. In general, the evaluated uncertainty limits are on the order of (0.5 to 2.5) kJ/mol.; DRB
Deltasub23.5 ± 0.24kcal/molDSCRojas and Orozco, 2003AC
Deltasub23.95 ± 0.1kcal/molVSmith, Stewart, et al., 1980ALS
Deltasub23.95kcal/molN/ASmith, Stewart, et al., 1980DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
18.8398.GCHinckley, Bidleman, et al., 1990Based on data from 343. - 453. K.; AC
18.428.N/ASasse, Jose, et al., 1988Based on data from 413. - 467. K.; AC
17.528.AStephenson and Malanowski, 1987Based on data from 513. - 668. K. See also Tsypikina and Ya, 1955.; AC
18.3440.N/ASmith, Stewart, et al., 1980Based on data from 398. - 458. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
473.6 - 667.92.681421086.824-262.849Tsypkina, 1955Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
24.69 ± 0.50380.MESiddiqi, Siddiqui, et al., 2009Based on data from 341. - 418. K.; AC
24.6 ± 1.6353.MEOja and Suuberg, 1998Based on data from 308. - 398. K.; AC
23.4383.GSNass, Lenoir, et al., 1995Based on data from 313. - 453. K.; AC
23.97 ± 0.07353.PGSasse, Jose, et al., 1988Based on data from 369. - 383. K.; AC
21.8 ± 0.1303.GSSonnefeld, Zoller, et al., 1983Based on data from 283. - 323. K.; AC
23.95 ± 0.1410.IPSmith, Stewart, et al., 1980Based on data from 398. - 423. K.; AC
24.09 ± 0.36348. - 419.MEMalaspina, Bardi, et al., 1974AC
24.02330.MEHoyer and Peperle, 1958Based on data from 298. - 363. K.; AC
22.500344.75VBradley and Cleasby, 1953ALS
23.92 ± 0.41351.MEInokuchi, Shiba, et al., 1952Based on data from 345. - 358. K.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
3.99422.4DSCRojas and Orozco, 2003Based on data from 403. - 433. K.; AC
4.149423.8N/ADomalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
0.571120.8Domalski and Hearing, 1996CAL
9.792423.8

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.0691120.8crystaline, IIcrystaline, IWong and Westrum, 1971DH
4.1501423.81crystaline, IliquidWong and Westrum, 1971DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.550120.8crystaline, IIcrystaline, IWong and Westrum, 1971DH
9.792423.81crystaline, IliquidWong and Westrum, 1971DH

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, 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 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

C16H10+ + Pyrene = (C16H10+ bullet Pyrene)

By formula: C16H10+ + C16H10 = (C16H10+ bullet C16H10)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar19.1kcal/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
8.2390.PHPMSMeot-Ner (Mautner), 1980gas phase; Entropy change calculated or estimated

C16H11+ + Pyrene = (C16H11+ bullet Pyrene)

By formula: C16H11+ + C16H10 = (C16H11+ bullet C16H10)

Quantity Value Units Method Reference Comment
Deltar16.5kcal/molPHPMSMeot-Ner (Mautner), 1980gas phase
Quantity Value Units Method Reference Comment
Deltar29.cal/mol*KPHPMSMeot-Ner (Mautner), 1980gas phase

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 compiled by: Coblentz Society, Inc.

Data compiled by: Timothy J. Johnson, Tanya L. Myers, Yin-Fong Su, Russell G. Tonkyn, Molly Rose K. Kelly-Gorham, and Tyler O. Danby

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


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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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 Japan AIST/NIMC Database- Spectrum MS-NW- 129
NIST MS number 227992

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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.

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]

Smith, Stewart, et al., 1980
Smith, N.K.; Stewart, R.C., Jr.; Osborn, A.G.; Scott, D.W., Pyrene: vapor pressure, enthalpy of combustion, and chemical thermodynamic properties, J. Chem. Thermodyn., 1980, 12, 919-926. [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]

Richardson and Parks, 1939
Richardson, J.W.; Parks, G.S., Thermal data on organic compounds. XIX. Modern combustion data for some non-volatile compounds containing carbon, hydrogen and oxygen, J. Am. Chem. Soc., 1939, 61, 3543-3546. [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]

Smith N.K., 1980
Smith N.K., Jr., Pyrene: vapor pressure, enthalpy of combustion, and chemical thermodynamic properties, J. Chem. Thermodyn., 1980, 12, 919-926. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Richardson, 1939
Richardson, J.W., Precise determination of the heats of combustion of some representative organic compounds, Ph.D. Thesis for Standford University, 1939, 1-122. [all data]

Wong and Westrum, 1971
Wong, W-K.; Westrum, E.F., Jr., Thermodynamics of polynuclear aromatic molecules. I. Heat capacities and enthalpies of fusion of pyrene, flouranthene, and triphenylene, J. Chem. Thermodynam., 1971, 3, 105-124. [all data]

Jacobs and Parks, 1934
Jacobs, C.J.; Parks, G.S., Thermal data on organic compounds. XIV. Some heat capacity, entropy and free energy data for cyclic substances, J. Am. Chem. Soc., 1934, 56, 1513-1517. [all data]

Wong and Westrum, 1971, 2
Wong, W.-K.; Westrum, E.F., Thermodynamics of Polynuclear Aromatic Molecules. 1. Heat Capacities and Enthalpies of Fusion of Pyrene, Fluoranthene, and Triphenylene, J. Chem. Thermodyn., 1971, 3, 105-24. [all data]

Hanshaw, Nutt, et al., 2008
Hanshaw, William; Nutt, Marjorie; Chickos, James S., Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Hydrocarbons, J. Chem. Eng. Data, 2008, 53, 8, 1903-1913, https://doi.org/10.1021/je800300x . [all data]

Teodorescu, Barhala, et al., 2006
Teodorescu, Mariana; Barhala, Alexandru; Dragoescu, Dana, Isothermal (vapour+liquid) equilibria for the binary (cyclopentanone or cyclohexanone with 1,1,2,2-tetrachloroethane) systems at temperatures of (343.15, 353.15, and 363.15)K, The Journal of Chemical Thermodynamics, 2006, 38, 11, 1432-1437, https://doi.org/10.1016/j.jct.2006.01.010 . [all data]

Siddiqi, Siddiqui, et al., 2009
Siddiqi, M. Aslam; Siddiqui, Rehan A.; Atakan, Burak, Thermal Stability, Sublimation Pressures, and Diffusion Coefficients of Anthracene, Pyrene, and Some Metal «beta»-Diketonates, J. Chem. Eng. Data, 2009, 54, 10, 2795-2802, https://doi.org/10.1021/je9001653 . [all data]

Rojas and Orozco, 2003
Rojas, Aarón; Orozco, Eulogio, Measurement of the enthalpies of vaporization and sublimation of solids aromatic hydrocarbons by differential scanning calorimetry, Thermochimica Acta, 2003, 405, 1, 93-107, https://doi.org/10.1016/S0040-6031(03)00139-4 . [all data]

Hinckley, Bidleman, et al., 1990
Hinckley, Daniel A.; Bidleman, Terry F.; Foreman, William T.; Tuschall, Jack R., Determination of vapor pressures for nonpolar and semipolar organic compounds from gas chromatograhic retention data, J. Chem. Eng. Data, 1990, 35, 3, 232-237, https://doi.org/10.1021/je00061a003 . [all data]

Sasse, Jose, et al., 1988
Sasse, Karim; Jose, Jacques; Merlin, Jean-Claude, A static apparatus for measurement of low vapor pressures. Experimental results on high molecular-weight hydrocarbons, Fluid Phase Equilibria, 1988, 42, 287-304, https://doi.org/10.1016/0378-3812(88)80065-7 . [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]

Tsypikina and Ya, 1955
Tsypikina, O.; Ya, J., J. Appl. Chem. USSR, 1955, 28, 167. [all data]

Tsypkina, 1955
Tsypkina, O.Y., Study of Vacuum Pressure Influence on Efficiency of Separation of Some Polynuclear Compounds of Coal Tar Rectifications, Zh. Prikl. Khim. (Moscow), 1955, 28, 2, 185-192. [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]

Sonnefeld, Zoller, et al., 1983
Sonnefeld, W.J.; Zoller, W.H.; May, W.E., Dynamic coupled-column liquid-chromatographic determination of ambient-temperature vapor pressures of polynuclear aromatic hydrocarbons, Anal. Chem., 1983, 55, 2, 275-280, https://doi.org/10.1021/ac00253a022 . [all data]

Malaspina, Bardi, et al., 1974
Malaspina, L.; Bardi, G.; Gigli, R., Simultaneous determination by knudsen-effusion microcalorimetric technique of the vapor pressure and enthalpy of vaporization of pyrene and 1,3,5-triphenylbenzene, The Journal of Chemical Thermodynamics, 1974, 6, 11, 1053-1064, https://doi.org/10.1016/0021-9614(74)90067-6 . [all data]

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

Bradley and Cleasby, 1953
Bradley, R.S.; Cleasby, T.G., The vapour pressure and lattice energy of some aromatic ring compounds, J. Am. Chem. Soc., 1953, 1690-16. [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]

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]

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