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1H-Indene, octahydro-, trans-

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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:
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
Deltafgas-31.45 ± 0.50kcal/molCcbBrowne and Rossini, 1960ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
35.851298.15Chang S., 1970These values were calculated by a method of force field; their uncertainties may exceed 5-10 J/mol*K.; GT
50.270400.
63.461500.

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:
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
Deltafliquid-42.15 ± 0.40kcal/molCcbBrowne and Rossini, 1960ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1350.86 ± 0.40kcal/molCcbBrowne and Rossini, 1960Corresponding «DELTA»fliquid = -42.12 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1348.2 ± 1.4kcal/molCcbHuckel, Kamenz, et al., 1937Reanalyzed by Cox and Pilcher, 1970, Original value = -1347. ± 2. kcal/mol; Corresponding «DELTA»fliquid = -44.78 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid61.869cal/mol*KN/AFinke, McCullough, et al., 1972DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
50.120298.15Finke, McCullough, et al., 1972T = 10 to 400 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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
Tboil434.21 ± 0.04KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus213.4 ± 0.6KAVGN/AAverage of 15 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple213.86KN/AFinke, McCullough, et al., 1972, 2Uncertainty assigned by TRC = 0.01 K; TRC
Ttriple213.8KN/AAnonymous, 1959Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Deltavap10.70 ± 0.30kcal/molVBrowne and Rossini, 1960ALS
Deltavap10.7kcal/molN/ABrowne and Rossini, 1960DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
10.8296.AStephenson and Malanowski, 1987Based on data from 281. - 362. K.; AC
9.82371.AStephenson and Malanowski, 1987Based on data from 356. - 457. K.; AC
11.0272.AStephenson and Malanowski, 1987Based on data from 262. - 283. K.; AC
9.80373.AStephenson and Malanowski, 1987Based on data from 358. - 479. K.; AC
9.94360.GSCamin and Rossini, 1955Based on data from 345. - 435. K.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.60641213.86Finke, McCullough, et al., 1972DH
2.61213.9Finke, McCullough, et al., 1972AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
12.19213.86Finke, McCullough, et al., 1972DH

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 by: 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

1H-Indene, octahydro-, cis- = 1H-Indene, octahydro-, trans-

By formula: C9H16 = C9H16

Quantity Value Units Method Reference Comment
Deltar-0.740kcal/molEqkFinke, McCullough, et al., 1972liquid phase
Deltar-0.58 ± 0.05kcal/molEqkBlanchard and Schleyer, 1963liquid phase; Heat of isomerization
Deltar-1.07 ± 0.09kcal/molEqkAllinger and Coke, 1960liquid phase

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

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

Quantity Value Units Method Reference Comment
Deltar-139.9 ± 1.0kcal/molChydDolliver, Gresham, et al., 1937gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -140.4 ± 1.0 kcal/mol; At 355 °K

6Hydrogen + 2Indane = 1H-Indene, octahydro-, trans- + 1H-Indene, octahydro-, cis-

By formula: 6H2 + 2C9H10 = C9H16 + C9H16

Quantity Value Units Method Reference Comment
Deltar-90.12 ± 0.50kcal/molChydDolliver, Gresham, et al., 1937gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -91.6 ± 0.5 kcal/mol; At 355 °K

1H-Indene, octahydro-, trans- = 1H-Indene, octahydro-, cis-

By formula: C9H16 = C9H16

Quantity Value Units Method Reference Comment
Deltar1.065kcal/molEqkFinke, McCullough, et al., 1972gas phase

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 compiled as indicated in comments:
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 C9H16+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
9.46 ± 0.06PIMikaya and Zaikin, 1980LLK
9.550 ± 0.004EIMikaya and Zaikin, 1980LLK
10.18 ± 0.03EINatalis, 1963RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H7+12.19 ± 0.03C2H5+C2H4EINatalis, 1963RDSH
C6H9+12.07 ± 0.04?EINatalis, 1963RDSH
C6H10+11.00 ± 0.02C3H6EINatalis, 1963RDSH
C7H11+11.80 ± 0.05C2H5EINatalis, 1963RDSH
C7H12+11.16 ± 0.03C2H4EINatalis, 1963RDSH

IR Spectrum

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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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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, IR Spectrum, Gas Chromatography, NIST Free Links, 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.
NIST MS number 2351

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.


Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedC78, Branched paraffin130.1001.9Dallos, Sisak, et al., 2000He; Column length: 3.3 m
PackedC78, Branched paraffin130.999.8Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
CapillarySE-3070.949.8Tóth, 1983N2; Column length: 15. m; Column diameter: 0.25 mm
CapillarySE-30130.980.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
CapillarySE-3080.955.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
CapillarySqualane90.961.Engewald, Epsch, et al., 1976N2; Column length: 100. m; Column diameter: 0.23 mm

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-20M70.1059.3Tóth, 1983N2; Column length: 30. m; Column diameter: 0.3 mm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5947.7Song, Lai, et al., 200330. m/0.25 mm/0.25 «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-5952.0Song, Lai, et al., 200330. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-5955.3Song, Lai, et al., 200330. m/0.25 mm/0.25 «mu»m, He, 6. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-5947.7Lai and Song, 199530. m/0.25 mm/0.25 «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-5952.Lai and Song, 199530. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-5955.3Lai and Song, 199530. m/0.25 mm/0.25 «mu»m, He, 6. K/min; Tstart: 40. C; Tend: 310. C
CapillaryPetrocol DH948.White, Hackett, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedPolydimethyl siloxane110.964.Ferrand, 1962 

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPolymethylsiloxane, (PMS-20000)950.Cornwell and Cordano, 2003Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.955.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1059.Cornwell and Cordano, 2003Program: not specified

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), Gas Chromatography, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Browne and Rossini, 1960
Browne, C.C.; Rossini, F.D., Heats of combustion, formation, and isomerization of the cis and trans isomers of hexahydroindan, J. Phys. Chem., 1960, 64, 927-931. [all data]

Chang S., 1970
Chang S., The heats of combustion and strain energies of bicyclo[n.m.0]alkanes, J. Am. Chem. Soc., 1970, 92, 3109-3118. [all data]

Huckel, Kamenz, et al., 1937
Huckel, W.; Kamenz, E.; Gross, A.; Tappe, W., Zur kenntnis der waldenschen umkehrung, Ann. Chim., 1937, 533, 1-45. [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]

Finke, McCullough, et al., 1972
Finke, H.L.; McCullough, J.P.; Messerly, J.F.; Osborn, A.; Douslin, D.R., cis- and trans-Hexahydroindan. Chemical thermodynamic properties and isomerization equilibrium, J. Chem. Thermodyn., 1972, 4, 477-494. [all data]

Finke, McCullough, et al., 1972, 2
Finke, H.L.; McCullough, J.P.; Messerly, J.F.; Osborn, A.G.; Douslin, D.R., cis- and trans-Hexahydroindan. Chemical thermodynamic properties and isomerization equilibrium, J. Chem. Thermodyn., 1972, 4, 477-94. [all data]

Anonymous, 1959
Anonymous, X., Unpublished, 1959, Bartlesville, OK 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]

Camin and Rossini, 1955
Camin, David L.; Rossini, Frederick D., Physical Properties of Fourteen API Research Hydrocarbons, C 9 to C 15, J. Phys. Chem., 1955, 59, 11, 1173-1179, https://doi.org/10.1021/j150533a014 . [all data]

Blanchard and Schleyer, 1963
Blanchard, K.R.; Schleyer, P., Quantitative study of the interconversion of hydrindane isomers by aluminum bromide, J. Org. Chem., 1963, 28, 247-248. [all data]

Allinger and Coke, 1960
Allinger, N.L.; Coke, J.L., The relative stabilities of cis and trans isomers. VII. The hydrindanes, J. Am. Chem. Soc., 1960, 82, 2553-2556. [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]

Mikaya and Zaikin, 1980
Mikaya, A.I.; Zaikin, V.G., Determination of the difference in enthalpies of formation of the cis- and trans-isomers of bicyclo[4.3.0]nonane and bicyclo[4.4.0]decane using appearance potentials, Izv. Akad. Nauk SSSR, Ser. Khim., 1980, 6, 1286. [all data]

Natalis, 1963
Natalis, P., Etude du comportement d'isomeres geometriques sous l'impact electronique. II. Les cis et trans hexahydroindanes, Bull. Soc. Chim. Belges, 1963, 72, 374. [all data]

Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0 . [all data]

Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S . [all data]

Tóth, 1983
Tóth, T., Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures, J. Chromatogr., 1983, 279, 157-165, https://doi.org/10.1016/S0021-9673(01)93614-3 . [all data]

Bredael, 1982
Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1982, 5, 6, 325-328, https://doi.org/10.1002/jhrc.1240050610 . [all data]

Engewald, Epsch, et al., 1976
Engewald, W.; Epsch, K.; Welsch, Th.; Graefe, J., Molekülstruktur und Retentionsverhalten. VI. Retentionsverhalten von bicycle[n.m.0]alkanen bei der gas-adsorptions- und gas-verteilungs-chromatographie, J. Chromatogr., 1976, 119, 119-128, https://doi.org/10.1016/S0021-9673(00)86776-X . [all data]

Song, Lai, et al., 2003
Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s)., Kluwer Academic/Plenum Publishers, New York, 2003, 147-193. [all data]

Lai and Song, 1995
Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 1995, 74, 10, 1436-1451, https://doi.org/10.1016/0016-2361(95)00108-H . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Ferrand, 1962
Ferrand, R., Gas phase chromatography using retention indices for the analysis of tars and their hydrogenation products, Journees internationales d'etude des methodes de separation immediate at de chromatographie; Org. sur l'initiative du IX., 1962, 132-140. [all data]

Cornwell and Cordano, 2003
Cornwell, E.; Cordano, G., Nueva proposicion para predecir datos de retencion obtenidos mediante cromatografia de gases de hidrocarburos derivados de las naftas, Revista de la Sociedad Quimica de Mexico, 2003, 47, 1, 38-43. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [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), Gas Chromatography, NIST Free Links, References