Adamantane

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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
Δfsolid-46.02 ± 0.09kcal/molCcbClark, Knox, et al., 1979Gas flow technique for Hs, see Clark, Knox, et al., 1975; ALS
Δfsolid-46.32kcal/molCcbBaroody and Carpenter, 1972ALS
Δfsolid-45.10 ± 0.68kcal/molCcbBoyd, Sanwal, et al., 1971ALS
Δfsolid-45.02 ± 0.79kcal/molCcbButler, Carson, et al., 1971ALS
Δfsolid-47.14 ± 0.19kcal/molCcrMansson, Rapport, et al., 1970ALS
Quantity Value Units Method Reference Comment
Δcsolid-1441.0 ± 0.9kcal/molCcbClark, Knox, et al., 1979Gas flow technique for Hs, see Clark, Knox, et al., 1975; Corresponding Δfsolid = -46.02 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-1441.95 ± 0.68kcal/molCcbBoyd, Sanwal, et al., 1971Corresponding Δfsolid = -45.08 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-1442.01 ± 0.78kcal/molCcbButler, Carson, et al., 1971Corresponding Δfsolid = -45.02 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-1439.89 ± 0.17kcal/molCcrMansson, Rapport, et al., 1970Corresponding Δfsolid = -47.14 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar46.804cal/mol*KN/AWestrum, 1961crystaline, I phase; DH
solid,1 bar46.804cal/mol*KN/AChang and Westrum, 1960crystaline, I phase; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
45.349298.15Westrum, 1961crystaline, I phase; T = 5 to 350 K. Only values at 298.15 K given.; DH
45.349298.15Chang and Westrum, 1960crystaline, I phase; T = 5 to 350 K.; DH

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)

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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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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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 113399

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
PackedPMS-1000120.1121.Arutyunov, Kudryashov, et al., 2004N2, Chromaton N-AW-DMCS; Column length: 2. m
PackedSE-30160.1117.Kurbatova, Finkelstein, et al., 2004Chromaton N-AW; Column length: 1. m
PackedSE-30150.1120.L'vova, Kurbatova, et al., 2001N2, N-AW Chromaton; Column length: 1. m
PackedSE-30150.1120.Yashkin, Kurbatova, et al., 2001CHromaton N-AW; Column length: 1. m
PackedC78, Branched paraffin130.1136.9Dallos, Sisak, et al., 2000He; Column length: 3.3 m
PackedPMS-1000160.1149.Kurbatova, Moiseev, et al., 1999N2, Chromatron N-AW; Column length: 1. m
PackedApiezon L160.1116.Kurbatova, Moiseev, et al., 1999N2, Chromatron N-AW; Column length: 1. m
PackedApiezon L200.1116.Kurbatova, Yashkin, et al., 1999N2, Chromaton N-AW; Column length: 1. m
PackedApiezon L200.1116.Kurbatova, Moiseev, et al., 1998Chromaton N-AW; Column length: 1. m
PackedPMS-1000160.1149.Kurbatova, Moiseev, et al., 1998, 2Chromaton N-AW; Column length: 1. m
PackedC78, Branched paraffin130.1135.3Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
CapillarySqualane110.1095.2Bender, Said, et al., 1986He; Column length: 100. m; Column diameter: 0.25 mm
CapillarySE-30110.1113.Bogoslovsky, Anvaer, et al., 1978 
CapillarySE-30120.1117.Bogoslovsky, Anvaer, et al., 1978 
CapillarySE-30130.1120.Bogoslovsky, Anvaer, et al., 1978 
CapillarySE-30145.1118.Bogoslovsky, Anvaer, et al., 1978 
CapillarySE-30150.1116.Bogoslovsky, Anvaer, et al., 1978 
CapillarySqualane110.1095.Bogoslovsky, Anvaer, et al., 1978 
CapillarySqualane125.1104.Bogoslovsky, Anvaer, et al., 1978 
CapillarySqualane140.1114.Bogoslovsky, Anvaer, et al., 1978 
PackedSE-30150.1116.Shlyakhov, Anvaer, et al., 1975 
PackedSE-30120.1117.Mitra, Mohan, et al., 1974N2, Chrom W; Column length: 6.1 m
PackedSE-30130.1120.Mitra, Mohan, et al., 1974N2, Chrom W; Column length: 6.1 m
PackedSE-30140.1125.Mitra, Mohan, et al., 1974N2, Chrom W; Column length: 6.1 m
CapillarySE-30130.1120.Mitra, Mohan, et al., 1974, 2H2; Column length: 6.1 m; Column diameter: 3.18 mm
CapillarySE-30140.1128.Mitra, Mohan, et al., 1974, 2H2; Column length: 6.1 m; Column diameter: 3.18 mm
CapillarySE-30150.1131.Mitra, Mohan, et al., 1974, 2H2; Column length: 6.1 m; Column diameter: 3.18 mm
CapillarySE-30160.1130.Mitra, Mohan, et al., 1974, 2H2; Column length: 6.1 m; Column diameter: 3.18 mm
CapillarySqualane110.1095.Hála, Eyem, et al., 1970N2; Column length: 50. m; Column diameter: 0.2 mm
CapillarySqualane125.1104.Hála, Eyem, et al., 1970N2; Column length: 50. m; Column diameter: 0.2 mm
CapillarySqualane140.1114.Hála, Eyem, et al., 1970N2; Column length: 50. m; Column diameter: 0.2 mm
CapillarySE-30145.1118.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30160.1132.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30175.1143.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30190.1153.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M160.1400.Kurbatova, Finkelstein, et al., 2004Chromaton N-AW; Column length: 1. m
PackedCarbowax 20M150.1325.L'vova, Kurbatova, et al., 2001N2, N-AW Chromaton; Column length: 1. m
PackedCarbowax 20M150.1325.Yashkin, Kurbatova, et al., 2001Column length: 1. m
PackedCarbowax 20M220.1363.Kurbatova, Moiseev, et al., 1998, 3N2, Chromaton N-AW; Column length: 1. m
CapillaryCarbowax 20M145.1320.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillaryCarbowax 20M160.1339.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillaryCarbowax 20M175.1363.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 siloxane160.1123.Konstantinova, Berezkin, et al., 200522. m/0.22 mm/0.20 μm, Nitrogen
CapillaryAdamantyl siloxane160.1123.Konstantinova, Berezkin, et al., 2005, 2Nitrogen; Column length: 22. m; Column diameter: 0.22 mm

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPetrocol DH1076.Supelco, 2012100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min

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

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane1118.Bayat and Abad, 2011Program: not specified
CapillaryPolydimethyl siloxane1118.Bayat and Abad M.F.Y., 2011Program: not specified
CapillaryApiezon L1144.Finkelstein, Kurbatova, et al., 2002Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1400.Finkelstein, Kurbatova, et al., 2002Program: not specified
CapillaryCarbowax 20M1363.Kurbatova, Kolosova, et al., 2000Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, IR Spectrum, 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.

Clark, Knox, et al., 1979
Clark, T.; Knox, T.M.O.; McKervey, M.A.; Mackle, H.; Rooney, J.J., Thermochemistry of bridged-ring substances. Enthalpies of formation of some diamondoid hydrocarbons and of perhydroquinacene. Comparisons with data from empirical force field calculations, J. Am. Chem. Soc., 1979, 101, 2404-2410. [all data]

Clark, Knox, et al., 1975
Clark, T.; Knox, T.M.; Mackle, H.; McKervey, M.A.; Rooney, J.J., Calorimetric evaluation of enthalpies of formation of some bridged-ring hydrocarbons. Comparison with data from empirical force field calculations., J. Am. Chem. Soc., 1975, 97, 3835-3836. [all data]

Baroody and Carpenter, 1972
Baroody, E.E.; Carpenter, G.A., Heats of formation of propellant compounds (U), Rpt. Naval Ordnance Systems Command Task No. 331-003/067-1/UR2402-001 for Naval Ordance Station, Indian Head, MD, 1972, 1-9. [all data]

Boyd, Sanwal, et al., 1971
Boyd, R.H.; Sanwal, S.N.; Shary-Tehrany, S.; McNally, D., The thermochemistry, thermodynamic functions, and molecular structures of some cyclic hydrocarbons, J. Phys. Chem., 1971, 75, 1264-1271. [all data]

Butler, Carson, et al., 1971
Butler, R.S.; Carson, A.S.; Laye, P.G.; Steele, W.V., The enthalpy of formation of adamantane, J. Chem. Thermodyn., 1971, 3, 277-280. [all data]

Mansson, Rapport, et al., 1970
Mansson, M.; Rapport, N.; Westrum, E.F., Jr., Enthalpies of formation of globular molecules. I. Adamantane and hexamethylenetetramine, J. Am. Chem. Soc., 1970, 92, 7296-7299. [all data]

Westrum, 1961
Westrum, E.F., Jr., The thermophysical properties of three globular molecules, J. Phys. Chem. Solids, 1961, 18, 83-85. [all data]

Chang and Westrum, 1960
Chang, S.-S.; Westrum, E.F., Jr., Heat capacities and thermodynamic properties of globular molecules. I. Adamantane and hexamethylenetetramine, J. Phys. Chem., 1960, 64, 1547-1551. [all data]

Arutyunov, Kudryashov, et al., 2004
Arutyunov, Y.I.; Kudryashov, S.Y.; Onuchak, L.A., Analysis of Mixtures Containing Unknown Components by Gas Chromatography: Determination of Molecular Mass, J. Anal. Chem. USSR (Engl. Transl.), 2004, 59, 4, 358-365. [all data]

Kurbatova, Finkelstein, et al., 2004
Kurbatova, S.V.; Finkelstein, E.E.; Kolosova, E.A.; Kartashev, A.V.; Rashkin, S.V., Structural analogy method in studies of adamantanes, J. Struct. Chem., 2004, 45, 1, 144-150, https://doi.org/10.1023/B:JORY.0000041513.82837.4e . [all data]

L'vova, Kurbatova, et al., 2001
L'vova, N.Yu.; Kurbatova, S.V.; Yashkin, S.N.; Kolosova, E.A., Gas chromatography of halogenated adamantanes, Russ. J. Phys. Chem. (Engl. Transl.), 2001, 75, 12, 2053-2056. [all data]

Yashkin, Kurbatova, et al., 2001
Yashkin, S.N.; Kurbatova, S.V.; Buryak, A.K., Gas chromatography of halogenated adamantanes, Russ. Chem. Bull. (Engl. Transl.), 2001, 50, 5, 828-832, https://doi.org/10.1023/A:1011350908009 . [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]

Kurbatova, Moiseev, et al., 1999
Kurbatova, S.V.; Moiseev, I.K.; Kudryashov, S.Yu.; Yashkin, S.N.; Postnikova, I.V., Chromatographic examination of the intermediate products of midantane synthesis, J. Anal. Chem. USSR (Engl. Transl.), 1999, 54, 1, 75-77. [all data]

Kurbatova, Yashkin, et al., 1999
Kurbatova, S.V.; Yashkin, S.N.; Moiseev, I.K.; Zemtsova, M.N., A study of the cell effect for adamantane derivatives by gas-liquid chromatography, Russ. J. Phys. Chem. (Engl. Transl.), 1999, 73, 9, 1486-1489. [all data]

Kurbatova, Moiseev, et al., 1998
Kurbatova, S.V.; Moiseev, I.K.; Zemtsova, M.N.; Kudryashov, S.Yu., Gas chromatography of aminoadamantanes, J. Anal. Chem. USSR (Engl. Transl.), 1998, 53, 8, 732-734. [all data]

Kurbatova, Moiseev, et al., 1998, 2
Kurbatova, S.V.; Moiseev, I.K.; Klimochkin, Yu.N.; Arutyunov, Yu.N., Chromatography analysis of intermediates in the synthesis of remantadin, J. Anal. Chem. USSR (Engl. Transl.), 1998, 53, 9, 865-868. [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]

Bender, Said, et al., 1986
Bender, A.O.; Said, E.Z.; Abdulsada, A.K., Gas chromatographic identification of adamantanes in some Iraqi crude oils, Analyst, 1986, 111, 5, 575-576, https://doi.org/10.1039/an9861100575 . [all data]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]

Shlyakhov, Anvaer, et al., 1975
Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 1975, 30, 788-792. [all data]

Mitra, Mohan, et al., 1974
Mitra, G.D.; Mohan, G.; Sinha, A., Advances in the utilization of the retention index system for characterizing hydrocarbons in complex mixtures by gas chromatography, J. Chromatogr., 1974, 99, 215-230, https://doi.org/10.1016/S0021-9673(00)90857-4 . [all data]

Mitra, Mohan, et al., 1974, 2
Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 1974, 91, 633-648, https://doi.org/10.1016/S0021-9673(01)97944-0 . [all data]

Hála, Eyem, et al., 1970
Hála, S.; Eyem, J.; Burkhard, J.; Landa, S., Retention indices of adamantanes, J. Chromatogr. Sci., 1970, 8, 4, 203-209, https://doi.org/10.1093/chromsci/8.4.203 . [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]

Kurbatova, Moiseev, et al., 1998, 3
Kurbatova, S.V.; Moiseev, I.K.; Zemtsova, M.N., Regularities in chromatographic retention of some adamantane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 1998, 53, 1, 41-43. [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]

Supelco, 2012
Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [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]

Finkelstein, Kurbatova, et al., 2002
Finkelstein, E.E.; Kurbatova, S.V.; Kolosova, E.A., Study of biological activity of structure analogies of adamantane, Proc. Samara State Univ., 2002, 26, 4, 121-128. [all data]

Kurbatova, Kolosova, et al., 2000
Kurbatova, S.; Kolosova, E.; Solovova, N.; Finkelshtein, E.; Zemtsova, M., Gas-chromatographic investigation of adamantane oxygen derivatives, Vestn. Samara State Univ., 2000, 4, 18, 167-172. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References