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Adamantane, 1,3-dimethyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, 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-219. ± 3.kJ/molCcbSteele and Watt, 1977 

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-287. ± 3.kJ/molCcbSteele and Watt, 1977 
Quantity Value Units Method Reference Comment
Deltacsolid-7294. ± 3.kJ/molCcbSteele and Watt, 1977Corresponding «DELTA»fsolid = -287. kJ/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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil471.KN/AAnonymous, 1969Uncertainty assigned by TRC = 4. K; TRC
Quantity Value Units Method Reference Comment
Tfus245.0KN/AClark, Knox, et al., 1977Crystal phase 1 phase; Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tc708.KN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Pc30.00barN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 2.50 bar; from extraploation of obs. vapor pressures to Tc; TRC
Quantity Value Units Method Reference Comment
rhoc1.750mol/lN/ASteele, Chirico, et al., 1996Uncertainty assigned by TRC = 0.073 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap49.7 ± 0.2kJ/molCVarushchenko, Pashchenko, et al., 2001AC
Deltavap49.4 ± 0.3kJ/molEBSteele, Chirico, et al., 1996, 2Based on data from 352. - 526. K.; AC
Quantity Value Units Method Reference Comment
Deltasub68. ± 1.kJ/molVSteele and Watt, 1977ALS
Deltasub68.0kJ/molN/ASteele and Watt, 1977DRB
Deltasub67.8 ± 1.3kJ/molEBSteele and Watt, 1977AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
49.2 ± 0.2308.CVarushchenko, Pashchenko, et al., 2001AC
45.9 ± 0.3360.EBSteele, Chirico, et al., 1996, 2Based on data from 352. - 526. K.; AC
43.7 ± 0.3400.EBSteele, Chirico, et al., 1996, 2Based on data from 352. - 526. K.; AC
41.5 ± 0.3440.EBSteele, Chirico, et al., 1996, 2Based on data from 352. - 526. K.; AC
39.1 ± 0.3480.EBSteele, Chirico, et al., 1996, 2Based on data from 352. - 526. K.; AC
36.4 ± 0.3520.EBSteele, Chirico, et al., 1996, 2Based on data from 352. - 526. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference Comment
1.54247.8ACVarushchenko, Druzhinina, et al., 2005Based on data from 8. - 373. K.; AC
0.94244.DSCArntz and Schneider, 1980AC
0.92245.N/AClark, Knox, et al., 1977AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
33.3221.Clark, Knox, et al., 1977CAL
3.76245.

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:


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

Ionization energy determinations

IE (eV) Method Reference Comment
9.15PEBewick, Edwards, et al., 1976LLK

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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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

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 Sadtler Research Labs Under US-EPA Contract
State gas

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, Gas phase ion energetics data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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

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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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118784

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
CapillarySE-30190.1184.Sarkisova and Pimerzin, 2005He; Column length: 50. m; Column diameter: 0.2 mm
PackedPMS-1000120.1130.Arutyunov, Kudryashov, et al., 2004N2, Chromaton N-AW-DMCS; Column length: 2. m
CapillarySqualane110.1136.Bogoslovsky, Anvaer, et al., 1978 
CapillarySqualane125.1144.Bogoslovsky, Anvaer, et al., 1978 
CapillarySqualane140.1154.Bogoslovsky, Anvaer, et al., 1978 
CapillarySqualane100.1130.Mitra, Mohan, et al., 1974H2; Column length: 50. m; Column diameter: 0.2 mm
CapillaryApiezon L140.1194.Hála, Eyem, et al., 1970N2; Column length: 50. m; Column diameter: 0.2 mm
CapillarySqualane110.1136.Hála, Eyem, et al., 1970N2; Column length: 50. m; Column diameter: 0.2 mm
CapillarySqualane125.1144.Hála, Eyem, et al., 1970N2; Column length: 50. m; Column diameter: 0.2 mm
CapillarySqualane140.1154.Hála, Eyem, et al., 1970N2; Column length: 50. m; Column diameter: 0.2 mm
CapillarySE-30145.1151.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30160.1163.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30175.1174.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillarySE-30190.1184.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 20M145.1296.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillaryCarbowax 20M160.1310.Burkhard, Vais, et al., 1969N2; Column length: 50. m; Column diameter: 0.27 mm
CapillaryCarbowax 20M175.1331.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 siloxane160.1171.Konstantinova, Berezkin, et al., 200522. m/0.22 mm/0.20 «mu»m, Nitrogen
CapillaryAdamantyl siloxane160.1171.Konstantinova, Berezkin, et al., 2005, 2Nitrogen; Column length: 22. m; Column diameter: 0.22 mm

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

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane1151.Bayat and Abad, 2011Program: not specified
CapillaryPolydimethyl siloxane1151.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, 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.

Steele and Watt, 1977
Steele, W.V.; Watt, I., The standard enthalpies of formation of adamantanoid compounds 4. Methyladamantanes, J. Chem. Thermodyn., 1977, 9, 843-849. [all data]

Anonymous, 1969
Anonymous, R., Freon Fluorocarbons - properties and applications, E. I. Du Pont, Freon Product Information, B-2, 1969. [all data]

Clark, Knox, et al., 1977
Clark, Timothy; Knox, Trevor Mc.O.; Mackle, Henry; McKervey, M. Anthony, Order--disorder transitions in substituted adamantanes, J. Chem. Soc., Faraday Trans. 1, 1977, 73, 0, 1224, https://doi.org/10.1039/f19777301224 . [all data]

Steele, Chirico, et al., 1996
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor pressure of acetophenone, (+-)-1,2-butanediol, (+-)-1,3-butanediol, diethylene glycol monopropyl ether, 1,3-dimethyladamantane, 2-ethoxyethyl acetate, ethyl octyl sufide, and pentyl acetate, J. Chem. Eng. Data, 1996, 41, 1255-68. [all data]

Varushchenko, Pashchenko, et al., 2001
Varushchenko, R.M.; Pashchenko, L.L.; Druzhinina, A.I.; Abramenkov, A.V.; Pimersin, A.A., Thermodynamics of vaporization of some alkyladamantanes, The Journal of Chemical Thermodynamics, 2001, 33, 7, 733-744, https://doi.org/10.1006/jcht.2000.0773 . [all data]

Steele, Chirico, et al., 1996, 2
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor Pressure of Acetophenone, (±)-1,2-Butanediol, (±)-1,3-Butanediol, Diethylene Glycol Monopropyl Ether, 1,3-Dimethyladamantane, 2-Ethoxyethyl Acetate, Ethyl Octyl Sulfide, and Pentyl Acetate, J. Chem. Eng. Data, 1996, 41, 6, 1255-1268, https://doi.org/10.1021/je9601117 . [all data]

Varushchenko, Druzhinina, et al., 2005
Varushchenko, R.M.; Druzhinina, A.I.; Senyavin, V.M.; Sarkisova, V.S., The low-temperature heat capacities, phase transitions and thermodynamic properties of 1,3-dimethyladamantane and 1-ethyladamantane, The Journal of Chemical Thermodynamics, 2005, 37, 2, 141-151, https://doi.org/10.1016/j.jct.2004.06.009 . [all data]

Arntz and Schneider, 1980
Arntz, Horst; Schneider, Gerhard M., Calorimetric investigations of plastic crystals at low temperatures and high pressures with differential scanning calorimetry, Faraday Discuss. Chem. Soc., 1980, 69, 139, https://doi.org/10.1039/dc9806900139 . [all data]

Bewick, Edwards, et al., 1976
Bewick, A.; Edwards, C.J.; Jones, S.R.; Mellor, J.M., The electrochemical difunctionalisation of saturated hydrocarbons, Tetrahedron Lett., 1976, 631. [all data]

Sarkisova and Pimerzin, 2005
Sarkisova, V.S.; Pimerzin, A.A., Gas chromatographic characteristics and boiling points of diadamantanes, Pet. Chem. USSR (Engl. Transl.), 2005, 45, 1, 63-66. [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]

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]

Mitra, Mohan, et al., 1974
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]

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]

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, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References