Pentacene

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Phase change data

Go To: Top, Gas phase ion energetics 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tfus544.KN/APhilippi, 1929Uncertainty assigned by TRC = 2. K; TRC
Tfus544.KN/APhilippi, 1914Uncertainty assigned by TRC = 3. K; TRC
Quantity Value Units Method Reference Comment
ρc1.241mol/lN/AThodos, 1957Uncertainty assigned by TRC = 0.036 mol/l; TRC
Quantity Value Units Method Reference Comment
Δsub44.0 ± 2.4kcal/molVKruif, 1980ALS
Δsub44.0 ± 2.4kcal/molME,TEKruif, 1980Based on data from 495. to 530. K.; AC
Δsub37.7kcal/molVWakayama and Inokuchi, 1967ALS

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
37.5 ± 3.3463.MEOja and Suuberg, 1998Based on data from 443. to 483. K.; AC
37. ± 1.512.ME,TEKruif, 1980Based on data from 494. to 526. K.; AC
37.69505.MEWakayama and Inokuchi, 1967, 2Based on data from 455. to 555. K.; AC

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

Go To: Top, 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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Quantity Value Units Method Reference Comment
IE (evaluated)6.63 ± 0.05eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
1.392 ± 0.043IMRECrocker, Wang, et al., 1993ΔGea(584 K) = -31.2 kcal/mol; ΔSea (estimated) = -1.5 eu (anthracene, Chowdhury, Heinis, et al., 1986); B

Gas basicity at 298K

Gas basicity (review) (kcal/mol) Reference Comment
199.8Dell'Erba, Gruttadauria, et al., 2000T = 300K; Equilibrium constants and ΔG from forward/reverse rate constant ratio. T = 300 K nominal FTICR temperature; MM

Ionization energy determinations

IE (eV) Method Reference Comment
6.61EIStahl and Maquin, 1984LBLHLM
6.64PEClark, Brogli, et al., 1972LLK
6.74 ± 0.01PEBoschi, Murrell, et al., 1972LLK
6.6 ± 0.1EIGallegos, 1968RDSH
6.61CTSKuroda, 1964RDSH
6.62CTSBriegleb, 1964RDSH
6.23CTSMatsen, 1956RDSH
6.61 ± 0.02PESchmidt, 1977Vertical value; LLK

Mass spectrum (electron ionization)

Go To: Top, 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 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 Japan AIST/NIMC Database- Spectrum MS-IW-3109
NIST MS number 234338

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References

Go To: Top, Phase change data, Gas phase ion energetics 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.

Philippi, 1929
Philippi, E., Sitzungsber. Akad. Wiss. Wien, Math.-Naturwiss. Kl., Abt. 2B, 1929, 138, 638. [all data]

Philippi, 1914
Philippi, E., Sitzungsber. Akad. Wiss. Wien, Math.-Naturwiss. Kl., Abt. 2B, 1914, 123, 21. [all data]

Thodos, 1957
Thodos, G., Critical Constants of the Aromatic Hydrocarbons, AIChE J., 1957, 3, 428-30. [all data]

Kruif, 1980
Kruif, C.G., Enthalpies of sublimation and vapour pressures of 11 polycyclic hydrocarbons, J. Chem. Thermodyn., 1980, 12, 243-248. [all data]

Wakayama and Inokuchi, 1967
Wakayama, N.; Inokuchi, H., Heats of sublimation of polycyclic aromatic hydrocarbons and their molecular packings, Bull. Chem. Soc. Jpn., 1967, 40, 2267. [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]

Wakayama and Inokuchi, 1967, 2
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]

Crocker, Wang, et al., 1993
Crocker, L.; Wang, T.B.; Kebarle, P., Electron Affinities of Some Polycyclic Aromatic Hydrocarbons, Obtained from Electron-Transfer Equilibria, J. Am. Chem. Soc., 1993, 115, 17, 7818, https://doi.org/10.1021/ja00070a030 . [all data]

Chowdhury, Heinis, et al., 1986
Chowdhury, S.; Heinis, T.; Grimsrud, E.P.; Kebarle, P., Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A- + B = A + B-, J. Phys. Chem., 1986, 90, 12, 2747, https://doi.org/10.1021/j100403a037 . [all data]

Dell'Erba, Gruttadauria, et al., 2000
Dell'Erba, C.; Gruttadauria, M.; Mugnoli, A.; Noto, R.; Novi, M.; Occhiucci, G.; Petrillo, G.; Spinelli, D., Gas-phase and solution basicities of some 2,6-dialkylphenyl ketones: A comparative analysis, Tetrahedron, 2000, 56, 4565. [all data]

Stahl and Maquin, 1984
Stahl, D.; Maquin, F., Charge-stripping mass spectrometry of molecular ions from polyacenes and molecular orbital theory, Chem. Phys. Lett., 1984, 108, 613. [all data]

Clark, Brogli, et al., 1972
Clark, P.A.; Brogli, F.; Heilbronner, E., The π-orbital energies of the acenes, Helv. Chim. Acta, 1972, 55, 1415. [all data]

Boschi, Murrell, et al., 1972
Boschi, R.; Murrell, J.N.; Schmidt, W., Photoelectron spectra of polycyclic aromatic hydrocarbons, Faraday Discuss. Chem. Soc., 1972, 54, 116. [all data]

Gallegos, 1968
Gallegos, E.J., Mass spectrometry and ionization energies of some condensed-ring aromatic and heterocyclic compounds, J. Phys. Chem., 1968, 72, 3452. [all data]

Kuroda, 1964
Kuroda, H., Ionization potentials of polycyclic aromatic hydrocarbons, Nature, 1964, 201, 1214. [all data]

Briegleb, 1964
Briegleb, G., Electron affinity of organic molecules, Angew. Chem. Intern. Ed., 1964, 3, 617. [all data]

Matsen, 1956
Matsen, F.A., Electron affinities, methyl affinities, and ionization energies of condensed ring aromatic hydrocarbons, J. Chem. Phys., 1956, 24, 602. [all data]

Schmidt, 1977
Schmidt, W., Photoelectron spectra of polynuclear aromatics. V. Correlations with ultraviolet absorption spectra in the catacondensed series, J. Chem. Phys., 1977, 66, 828. [all data]


Notes

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References