Acenaphthylene

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Gas 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:
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
Δfgas62.91 ± 0.88kcal/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
Δfgas63.10kcal/molN/ASadowska, 1966Value computed using ΔfHsolid° value of 193.0±4.0 kj/mol from Sadowska, 1966 and ΔsubH° value of 71.0 kj/mol from Boyd, Christensen, et al., 1965.; DRB
Δfgas61.7 ± 1.4kcal/molCcbBoyd, Christensen, et al., 1965ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.45450.Dorofeeva O.V., 1989These statistically calculated values were obtained using force field approximation for polycyclic aromatic hydrocarbons to estimate the needed vibrational frequencies (see also [ Dorofeeva O.V., 1986, Moiseeva N.F., 1990]). These functions are reproduced in the reference book [ Frenkel M., 1994].; GT
11.92100.
17.23150.
23.60200.
33.592273.15
36.99 ± 0.24298.15
37.242300.
49.885400.
60.390500.
68.781600.
75.488700.
80.920800.
85.385900.
89.0971000.
92.2131100.
94.8471200.
97.0891300.
99.0081400.
100.661500.

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:
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
Δfsolid45.60 ± 0.84kcal/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
Δfsolid46.1 ± 1.kcal/molCcbSadowska, 1966ALS
Δfsolid44.7 ± 1.1kcal/molCcbBoyd, Christensen, et al., 1965ALS
Quantity Value Units Method Reference Comment
Δcsolid-1448. ± 1.kcal/molCcbSadowska, 1966Corresponding Δfsolid = 46.1 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-1446.5 ± 1.1kcal/molCcbBoyd, Christensen, et al., 1965Corresponding Δfsolid = 44.6 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
39.77298.Sadowska, Stepniewska, et al., 1969T = 20 to 89°C, equation only; liquid 90 to 150°C, equation only.; DH

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

C6H7N+ + Acenaphthylene = (C6H7N+ • Acenaphthylene)

By formula: C6H7N+ + C12H8 = (C6H7N+ • C12H8)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr17.2kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Δr26.cal/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
8.7325.PHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated

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:
L - Sharon G. Lias

Data compiled as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
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

View reactions leading to C12H8+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.12 ± 0.10eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
<0.403 ± 0.026ECDWojnarovits and Foldiak, 1981G3MP2B3 calculations indicate an EA of ca. 0.7 eV; B

Proton affinity at 298K

Proton affinity (kcal/mol) Reference Comment
205.8Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM

Gas basicity at 298K

Gas basicity (review) (kcal/mol) Reference Comment
199.0Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM

Ionization energy determinations

IE (eV) Method Reference Comment
8.22 ± 0.04PEBoschi, Clar, et al., 1974LLK
8.02 ± 0.01PEDewar, Haselbach, et al., 1970RDSH

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry 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.

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]

Sadowska, 1966
Sadowska, K.W., Cieplo tworzenia i uwodornienia acenaftylenu, Przem. Chem., 1966, 45, 66-67. [all data]

Boyd, Christensen, et al., 1965
Boyd, R.H.; Christensen, R.L.; Pua, R., The heats of combustion of acenaphthene, acenaphthylene, and fluoranthene. Strain and delocalization in bridged naphthalenes, J. Am. Chem. Soc., 1965, 87, 3554-3559. [all data]

Dorofeeva O.V., 1989
Dorofeeva O.V., Thermodynamic Properties of Gaseous Polycyclic Aromatic Hydrocarbons Containing Five-Membered Rings. Institute for High Temperatures, USSR Academy of Sciences, Preprint No.1-263 (in Russian), Moscow, 1989. [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., 1990
Moiseeva N.F., Group additivity scheme for calculating the chemical thermodynamic properties of gaseous polycyclic aromatic hydrocarbons containing five-membered rings, Thermochim. Acta, 1990, 168, 179-186. [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]

Sadowska, Stepniewska, et al., 1969
Sadowska, K.W.; Stepniewska, G.B.; Recko, W.M., Specific heat and enthalpy of fusion of acenaphthene and acenaphthylene, Przem. Chem., 1969, 48, 282-285. [all data]

Meot-Ner (Mautner) and El-Shall, 1986
Meot-Ner (Mautner), M.; El-Shall, M.S., Ionic Charge Transfer Complexes. 1. Cationic Complexes with Delocalized and Partially Localized pi Systems, J. Am. Chem. Soc., 1986, 108, 15, 4386, https://doi.org/10.1021/ja00275a026 . [all data]

Wojnarovits and Foldiak, 1981
Wojnarovits, L.; Foldiak, G., Electron capture detection of aromatic hydrocarbons, J. Chromatogr. Sci., 1981, 206, 511. [all data]

Aue, Guidoni, et al., 2000
Aue, D.H.; Guidoni, M.; Betowski, L.D., Ab initio calculated gas-phase basicities of polynuclear aromatic hydrocarbons, Int. J. Mass Spectrom., 2000, 201, 283. [all data]

Boschi, Clar, et al., 1974
Boschi, R.; Clar, E.; Schmidt, W., Photoelectron spectra of polynuclear aromatics. III. The effect of nonplanarity in sterically overcrowded aromatic hydrocarbons, J. Chem. Phys., 1974, 60, 4406. [all data]

Dewar, Haselbach, et al., 1970
Dewar, M.J.S.; Haselbach, E.; Worley, S.D., Calculated and observed ionization potentials of unsaturated polycyclic hydrocarbons; calculated heats of formation by several semiempirical s.c.f. m.o. methods, Proc. Roy. Soc. (London), 1970, A315, 431. [all data]


Notes

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