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2-Adamantanone

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-55.1 ± 1.1kcal/molCcbArora and Steele, 1978 

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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafsolid-74.3 ± 0.9kcal/molCcbArora and Steele, 1978 
Quantity Value Units Method Reference Comment
Deltacsolid-1344.4 ± 0.9kcal/molCcbArora and Steele, 1978Corresponding «DELTA»fsolid = -74.3 kcal/mol (simple calculation by NIST; no Washburn corrections)

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:
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltavap14.5 ± 0.05kcal/molGCvan Roon, Parsons, et al., 2002AC
Quantity Value Units Method Reference Comment
Deltasub15.9 ± 0.07kcal/molCBazyleva, Blokhin, et al., 2006AC
Deltasub15.8 ± 0.2kcal/molMEBazyleva, Blokhin, et al., 2006Based on data from 280. - 333. K.; AC
Deltasub18.2 ± 0.36kcal/molN/AMiroshnichenko, Lebedev, et al., 2002See also Bazyleva, Blokhin, et al., 2006.; AC
Deltasub19.2 ± 0.6kcal/molVArora and Steele, 1978ALS
Deltasub19.2 ± 0.60kcal/molBGArora and Steele, 1978AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
2.813557.5DSCBazyleva, Blokhin, et al., 2006AC

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

Ionization energy determinations

IE (eV) Method Reference Comment
8.62PEKovac and Klasinc, 1978LLK
8.59PEWorley, Mateescu, et al., 1973LLK
8.76PEBodor, Dewar, et al., 1970RDSH
8.67PEKovac and Klasinc, 1978Vertical value; LLK
8.80 ± 0.02PEWorrell, Verhoeven, et al., 1974Vertical value; LLK

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 Chemical Concepts
NIST MS number 156033

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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
CapillaryOV-101200.1360.Suslov, Rudenko, et al., 1988N2; Column length: 50. m; Column diameter: 0.25 mm
CapillarySE-30145.1320.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30160.1344.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30175.1357.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30190.1370.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 20M145.1867.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillaryCarbowax 20M160.1895.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillaryCarbowax 20M175.1918.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryAdamantyl siloxane160.1332.Konstantinova, Berezkin, et al., 200522. m/0.22 mm/0.20 «mu»m, Nitrogen
CapillaryAdamantyl siloxane160.1332.Konstantinova, Berezkin, et al., 2005, 2Nitrogen; Column length: 22. m; Column diameter: 0.22 mm
CapillaryOV-101200.1379.Triska and Vodicka, 1991Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101210.1391.Triska and Vodicka, 1991Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101220.1400.Triska and Vodicka, 1991Column length: 50. m; Column diameter: 0.25 mm

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

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane1320.Bayat and Abad, 2011Program: not specified
CapillaryPolydimethyl siloxane1320.Bayat and Abad M.F.Y., 2011Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes

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

Arora and Steele, 1978
Arora, M.; Steele, W.V., The standard enthalpies of formation of adamantanoid compounds 5. Adamantanols and adamantanone, J. Chem. Thermodyn., 1978, 10, 403-407. [all data]

van Roon, Parsons, et al., 2002
van Roon, André; Parsons, John R.; Govers, Harrie A.J., Gas chromatographic determination of vapour pressure and related thermodynamic properties of monoterpenes and biogenically related compounds, Journal of Chromatography A, 2002, 955, 1, 105-115, https://doi.org/10.1016/S0021-9673(02)00200-5 . [all data]

Bazyleva, Blokhin, et al., 2006
Bazyleva, Ala B.; Blokhin, Andrey V.; Kabo, Gennady J.; Kabo, Andrey G.; Sevruk, Viktor M., Thermodynamic properties of 2-adamantanone in the condensed and ideal gaseous states, Thermochimica Acta, 2006, 451, 1-2, 65-72, https://doi.org/10.1016/j.tca.2006.08.018 . [all data]

Miroshnichenko, Lebedev, et al., 2002
Miroshnichenko, E.A.; Lebedev, V.P.; Matyushin, Yu.N., Doklady Physical Chemistry, 2002, 382, 4/6, 40-42, https://doi.org/10.1023/A:1014499229527 . [all data]

Kovac and Klasinc, 1978
Kovac, B.; Klasinc, L., Photoelectron spectroscopy of adamantane and some adamantanones, Croat. Chem. Acta, 1978, 51, 55. [all data]

Worley, Mateescu, et al., 1973
Worley, S.D.; Mateescu, G.D.; McFarland, C.W.; Fort, R.C., Jr.; Sheley, C.F., Photoelectron spectra and MINDO-SCF-MO calculations for adamantane and some of its derivatives, J. Am. Chem. Soc., 1973, 95, 7580. [all data]

Bodor, Dewar, et al., 1970
Bodor, N.; Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. III. Ionization potentials of some cyclic hydrocarbons and their derivatives, and heats of formation and ionization potentials calculated by the MINDO SCF MO method, J. Am. Chem. Soc., 1970, 92, 19. [all data]

Worrell, Verhoeven, et al., 1974
Worrell, C.; Verhoeven, J.W.; Speckamp, W.N., Through-bond interaction in 1-aza-adamantane derivatives, Tetrahedron, 1974, 30, 3525. [all data]

Suslov, Rudenko, et al., 1988
Suslov, I.A.; Rudenko, B.A.; Arzamastsev, A.P., Capillary chromatography of adamantane derivatives, Zh. Anal. Khim., 1988, 43, 328-332. [all data]

Burkhard, Vais, et al., 1969
Burkhard, J.; Vais, J.; Vodicka, L.; Landa, S., Adamantane and its derivatives. XVI. The gas chromatographic characterization of adamantane derivatives, J. Chromatogr., 1969, 42, 207-218, https://doi.org/10.1016/S0021-9673(01)80617-8 . [all data]

Konstantinova, Berezkin, et al., 2005
Konstantinova, K.K.; Berezkin, V.G.; Kurbatova, S.V.; Finkel'shtein, E.E., Relationship between physicochemical properties and chromatographic retention of some adamantane derivatives, Russ. J. Appl. Chem. (Engl. Transl.), 2005, 78, 9, 1498-1502, https://doi.org/10.1007/s11167-005-0546-y . [all data]

Konstantinova, Berezkin, et al., 2005, 2
Konstantinova, K.K.; Berezkin, V.G.; Kurbatova, S.V.; Finkel'stein, E.E., Relationship between Physicochemical Properties and Chromatographic Retention of Some Adamantane Derivatives, Rus. J. Applied Chem., 2005, 78, 9, 1522-1526, https://doi.org/10.1007/s11167-005-0546-y . [all data]

Triska and Vodicka, 1991
Triska, J.; Vodicka, L., Characterization of ditopic oxygen-containing adamantane derivatives by capillary gas chromatography and thin-layer chromatography, Sbornik Vysoke Skoly Chemisco-Techlogicke v Praze, 1991, D59, 91-100. [all data]

Bayat and Abad, 2011
Bayat, Z.; Abad, M.F.Y., Quantitative structure-property relationship (QSPR) study of Kovats retention indices of some of adamantane derivatives by the genetic algorithm amd nultiply linear regression (GA-MLR) method, Petroleum Coal, 2011, 53, 2, 132-140. [all data]

Bayat and Abad M.F.Y., 2011
Bayat, Z.; Abad M.F.Y., Computational approaches to the prediction of the Kovats retention index (RI) for adamantane derivatives (AD) as a drug, J. Chem. Pharm. Res., 2011, 3, 1, 48-55. [all data]


Notes

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