Acenaphthylene

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 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

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 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

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil553.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil538. to 548.KN/ABuckingham and Donaghy, 1982BS
Quantity Value Units Method Reference Comment
Tfus365. to 366.KN/ABuckingham and Donaghy, 1982BS
Tfus362.6KN/ASadowska, Stepniewska, et al., 1969, 2Uncertainty assigned by TRC = 0.2 K; TRC
Tfus366.4KN/ABoyd, Christensen, et al., 1965, 2Uncertainty assigned by TRC = 0.3 K; TRC
Tfus365.7KN/ASangster and Irvine, 1956Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Δvap15.4 ± 1.4kcal/molCGCRoux, Temprado, et al., 2008, 2AC
Δvap16.5 ± 0.53kcal/molGCHaftka, Parsons, et al., 2006AC
Quantity Value Units Method Reference Comment
Δsub17.2 ± 0.5kcal/molAVGN/AAverage of 6 values; Individual data points

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
429. to 433.0.037Buckingham and Donaghy, 1982BS

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
18.5383.GSNass, Lenoir, et al., 1995Based on data from 313. to 453. K.; AC
17.5 ± 0.1303.GSSonnefeld, Zoller, et al., 1983Based on data from 238. to 323. K.; AC
17.0 ± 0.31286. to 318.ACox and Pilcher, 1970See also Stephenson and Malanowski, 1987 and Boyd, Christensen, et al., 1965.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.620362.Domalski and Hearing, 1996See also Cheda and Westrum, 1994.; AC
1.659362.6Sadowska, Stepniewska, et al., 1969DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
4.575362.6Sadowska, Stepniewska, et al., 1969DH

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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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: 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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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)
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

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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: 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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering 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

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, 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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

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

Due to licensing restrictions, this spectrum cannot be downloaded.

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-6148
NIST MS number 228341

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.


UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

UVVis spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

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

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

Source Zander, 1969
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 6717
Instrument n.i.g.
Melting point 92.5
Boiling point 280; 150(28)

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Sadowska, Stepniewska, et al., 1969, 2
Sadowska, K.W.; Stepniewska, G.B.; Recko, W.M., Specific heat and enthalpy of fusion of acenaphthene and acenaphthylene, Przem. Chem., 1969, 48, 282. [all data]

Boyd, Christensen, et al., 1965, 2
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. [all data]

Sangster and Irvine, 1956
Sangster, R.C.; Irvine, J.W., Study of Organic Scintillators, J. Chem. Phys., 1956, 24, 670. [all data]

Roux, Temprado, et al., 2008, 2
Roux, Maria Victoria; Temprado, Manuel; Chickos, James S.; Nagano, Yatsuhisa, Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons, J. Phys. Chem. Ref. Data, 2008, 37, 4, 1855, https://doi.org/10.1063/1.2955570 . [all data]

Haftka, Parsons, et al., 2006
Haftka, Joris J.H.; Parsons, John R.; Govers, Harrie A.J., Supercooled liquid vapour pressures and related thermodynamic properties of polycyclic aromatic hydrocarbons determined by gas chromatography, Journal of Chromatography A, 2006, 1135, 1, 91-100, https://doi.org/10.1016/j.chroma.2006.09.050 . [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]

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

Cheda and Westrum, 1994
Cheda, J.A.R.; Westrum, E.F., Jr., Subambient-temperature thermophysics of acenaphthene and acenaphthylene: molecular disorder in the latter, J. Phys. Chem., 1994, 98, 2482-2488. [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]

Zander, 1969
Zander, M., Notiz uber dimeres biacenaphthylenyl-(1.1') (,,Di-perinaphthylenbutadien''), Chem. Ber., 1969, 102, 3599-3602. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References