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Indene

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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.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas161.2 ± 2.3kJ/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

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
100.86250.Klots T.D., 1995Recommended S(T) and Cp(T) values are based on experimental assignment of vibrational spectra and they agree within 1.2 J/mol*K with values calculated using statistical mechanics and the vibrational frequencies estimated from force field approximation for polycyclic aromatic hydrocarbons [ Dorofeeva O.V., 1986].; GT
123.14298.15
123.97300.
146.75350.
168.12400.
187.74450.
205.29500.
221.08550.
235.13600.
247.77650.
259.08700.

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
Deltafliquid110.6 ± 1.8kJ/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
Deltafliquid110. ± 1.kJ/molCcbStull, Sinke, et al., 1961see Stull, Sinke, et al., 1959; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-4795.5 ± 1.3kJ/molCcbStull, Sinke, et al., 1961see Stull, Sinke, et al., 1959; Corresponding «DELTA»fliquid = 110.6 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid214.18J/mol*KN/AStull, Sinke, et al., 1961DH
liquid215.35J/mol*KN/AStull, Sinke, et al., 1959, 2DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
186.94298.15Stull, Sinke, et al., 1961T = 15 to 320 K.; DH
186.94298.15Stull, Sinke, et al., 1959, 2T = 15 to 320 K.; 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil454. ± 4.KAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus271.4KN/AKravchenko and Pastukhova, 1953Uncertainty assigned by TRC = 0.5 K; TRC
Tfus270.48KN/AAnonymous, 1943Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Ttriple271.70KN/AStull, Sinke, et al., 1959, 3Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Deltavap50.6 ± 1.5kJ/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

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
45.3384.AStephenson and Malanowski, 1987Based on data from 369. - 457. K.; AC
43.6304.AStephenson and Malanowski, 1987Based on data from 289. - 455. K. See also Stull, 1947.; AC
43.9392.N/ABurchfield, 1942Based on data from 329. - 454. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
289.6 - 454.85.335142511.45216.524Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
10.201271.70Stull, Sinke, et al., 1961DH
10.201271.70Stull, Sinke, et al., 1959, 2DH
10.2271.7Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
37.55271.70Stull, Sinke, et al., 1959, 2DH

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

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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:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

indenide anion + Hydrogen cation = Indene

By formula: C9H7- + H+ = C9H8

Quantity Value Units Method Reference Comment
Deltar1482. ± 10.kJ/molTDEqMeot-ner, Liebman, et al., 1988gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho.; B
Deltar1472. ± 8.8kJ/molG+TSTaft and Bordwell, 1988gas phase; B
Quantity Value Units Method Reference Comment
Deltar1451. ± 8.4kJ/molTDEqMeot-ner, Liebman, et al., 1988gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho.; B
Deltar1442. ± 8.4kJ/molIMRETaft and Bordwell, 1988gas phase; B

Hydrogen + Indene = Indane

By formula: H2 + C9H8 = C9H10

Quantity Value Units Method Reference Comment
Deltar-98.9 ± 1.4kJ/molChydHill, Morton, et al., 1980liquid phase; ALS
Deltar-96.kJ/molEqkFrye and Weitkamp, 1969gas phase; ALS
Deltar-90.48 ± 0.59kJ/molEqkNaidus and Mueller, 1950gas phase; At 375-525 K; ALS

8Hydrogen + 2Indene = 1H-Indene, octahydro-, trans- + 1H-Indene, octahydro-, cis-

By formula: 8H2 + 2C9H8 = C9H16 + C9H16

Quantity Value Units Method Reference Comment
Deltar-585.2 ± 4.2kJ/molChydDolliver, Gresham, et al., 1937gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -587.4 ± 4.2 kJ/mol; At 355 °K; ALS

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:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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

View reactions leading to C9H8+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.14 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)848.8kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity819.6kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
<0.173 ± 0.026ECDWojnarovits and Foldiak, 1981EA is an upper limit: Chen and Wentworth, 1989; G3MP2B3 calculations indicate an EA of ca. -0.6 eV, unbound anion.; B

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
848.5Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
819.2Aue, 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
8.33 ± 0.01EIRakita, Hoffman, et al., 1973LLK
8.14 ± 0.01PEDewar, Haselbach, et al., 1970RDSH
8.62EIOccolowitz and White, 1968RDSH
8.13 ± 0.05PEEland and Danby, 1968RDSH
8.15 ± 0.015PEGusten, Klasinc, et al., 1976Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C9H7+12.62 ± 0.05HEISchwarz and Bohlmann, 1973LLK
C9H7+12.53HEIOccolowitz and White, 1968RDSH

De-protonation reactions

indenide anion + Hydrogen cation = Indene

By formula: C9H7- + H+ = C9H8

Quantity Value Units Method Reference Comment
Deltar1482. ± 10.kJ/molTDEqMeot-ner, Liebman, et al., 1988gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho.; B
Deltar1472. ± 8.8kJ/molG+TSTaft and Bordwell, 1988gas phase; B
Quantity Value Units Method Reference Comment
Deltar1451. ± 8.4kJ/molTDEqMeot-ner, Liebman, et al., 1988gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho.; B
Deltar1442. ± 8.4kJ/molIMRETaft and Bordwell, 1988gas phase; B

IR Spectrum

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

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

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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: 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-NW- 50
NIST MS number 228349

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, 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

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UVVis spectrum
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Additional Data

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Source Rambart-Lucas and Grumes, 1950
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. 477
Instrument n.i.g.
Melting point -1.8
Boiling point 182

References

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, 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]

Klots T.D., 1995
Klots T.D., Vibrational spectra of indene. Part 4. Calibration, assignment, and ideal gas thermodynamics, Spectrochim. Acta, 1995, A51, 2307-2324. [all data]

Dorofeeva O.V., 1986
Dorofeeva O.V., Thermodynamic properties of twenty-one monocyclic hydrocarbons, J. Phys. Chem. Ref. Data, 1986, 15, 437-464. [all data]

Stull, Sinke, et al., 1961
Stull, D.R.; Sinke, G.C.; McDonald, R.A.; Hatton, W.E.; Hildenbrand, D.L., Thermodynamic properties of indane and indene, Pure & Appl. Chem., 1961, 2, 315-322. [all data]

Stull, Sinke, et al., 1959
Stull, D.R.; Sinke, G.C.; McDonald, R.A.; Hatton, W.E.; Hildenbrand, D.L., Thermodynamic properties of indane and indene, Symposium uber Thermodynamik, 1959, 1-9. [all data]

Stull, Sinke, et al., 1959, 2
Stull, D.R.; Sinke, G.C.; McDonald, R.A.; Hatton, W.E.; Hildenbrand, D.L., Thermodynamic properties of indane and indene, Symp. Thermodynam. Fritens-Wattens, Tirol Austria, 1959, No. 48, 9p. [all data]

Kravchenko and Pastukhova, 1953
Kravchenko, V.M.; Pastukhova, I.S., Ternary systems of indene+isoquinoline+naphthalene and naphthalene + isoquinoline+benzene, Zh. Fiz. Khim., 1953, 27, 822. [all data]

Anonymous, 1943
Anonymous, R., , Sunbury Rep. No. 2176, Anglo-Iranian Oil Co., 1943. [all data]

Stull, Sinke, et al., 1959, 3
Stull, D.R.; Sinke, G.C.; McDonald, R.A.; Hatton, W.E.; Hildenbrand, D.L., Thermodynamic properties of indane and indene in Symp. Thermodyn. Fritens-Wattens, Tirol, Austria, 1959. [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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Burchfield, 1942
Burchfield, P.E., Vapor Pressures of Indene, Styrene and Dicyclopentadiene, J. Am. Chem. Soc., 1942, 64, 10, 2501-2501, https://doi.org/10.1021/ja01262a504 . [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, Liebman, et al., 1988
Meot-ner, M.; Liebman, J.F.; Kafafi, S.A., Ionic Probes of Aromaticity in Annelated Rings, J. Am. Chem. Soc., 1988, 110, 18, 5937, https://doi.org/10.1021/ja00226a001 . [all data]

Kiefer, Zhang, et al., 1997
Kiefer, J.H.; Zhang, Q.; Kern, R.D.; Yao, J.; Jursic, B., Pyrolysis of Aromatic Azines: Pyrazine, Pyrimidine, and Pyridine, J. Phys. Chem. A, 1997, 101, 38, 7061, https://doi.org/10.1021/jp970211z . [all data]

Taft and Bordwell, 1988
Taft, R.W.; Bordwell, F.G., Structural and Solvent Effects Evaluated from Acidities Measured in Dimethyl Sulfoxide and in the Gas Phase, Acc. Chem. Res., 1988, 21, 12, 463, https://doi.org/10.1021/ar00156a005 . [all data]

Hill, Morton, et al., 1980
Hill, R.K.; Morton, G.H.; Rogers, D.W.; Choi, L.S., Rearrangement of 1,1'-spirobiindene and thermochemical evidence for its spiroconjugative destabilization, J. Org. Chem., 1980, 45, 5163-5166. [all data]

Frye and Weitkamp, 1969
Frye, C.G.; Weitkamp, A.W., Equilibrium hydrogenations of multi-ring aromatics, J. Chem. Eng. Data, 1969, 14, 372-376. [all data]

Naidus and Mueller, 1950
Naidus, E.S.; Mueller, M.B., Equilibrium studies on the hydrindene-indene-hydrogen system, J. Am. Chem. Soc., 1950, 72, 1829-1831. [all data]

Dolliver, Gresham, et al., 1937
Dolliver, M.a.; Gresham, T.L.; Kistiakowsky, G.B.; Vaughan, W.E., Heats of organic reactions. V. Heats of hydrogenation of various hydrocarbons, J. Am. Chem. Soc., 1937, 59, 831-841. [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]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

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

Chen and Wentworth, 1989
Chen, E.C.M.; Wentworth, W.E., Experimental Determination of Electron Affinities of Organic Molecules, Mol. Cryst. Liq. Cryst., 1989, 171, 271. [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]

Rakita, Hoffman, et al., 1973
Rakita, P.E.; Hoffman, M.K.; Andrews, M.N.; Bursey, M.M., «sigma»-«pi» Conjugation in group IVA compounds of indene and indane, J. Organomet. Chem., 1973, 49, 213. [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]

Occolowitz and White, 1968
Occolowitz, J.L.; White, G.L., Energetic considerations in the assignment of some fragment ion structures, Australian J. Chem., 1968, 21, 997. [all data]

Eland and Danby, 1968
Eland, J.H.D.; Danby, C.J., Inner ionization potentials of aromatic compounds, Z. Naturforsch., 1968, 23a, 355. [all data]

Gusten, Klasinc, et al., 1976
Gusten, H.; Klasinc, L.; Ruscic, B., Photoelectron spectroscopy of J. Heterocycl. Chem.. Indene analogs, Z. Naturforsch. A:, 1976, 31, 1051. [all data]

Schwarz and Bohlmann, 1973
Schwarz, H.; Bohlmann, F., Elektronenstossinduzierte fragmentierung von acetylenverbindungen. VI. Struktur und bildungsenthalpie der ionen [C11H9]+ und [C9H7]+, Org. Mass Spectrom., 1973, 7, 395. [all data]

Rambart-Lucas and Grumes, 1950
Rambart-Lucas, M.; Grumes, M., Sur la deformation des orbites electroniques du carbone et de l'azote dans les combinaisons heterocycliques, Bull. Soc. Chim. Fr., 1950, 17, 317-322. [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, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References