Cyclododecanone

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

Quantity Value Units Method Reference Comment
Δfgas-359.3 ± 3.1kJ/molCcbRoux, Jimenez, et al., 1996 
Δfgas-349.1 ± 2.3kJ/molCcbWolf, 1972Hfusion=4.004±0.120 kcal/mol

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
Δfsolid-442.5 ± 3.1kJ/molCcbRoux, Jimenez, et al., 1996crystal phase
Δfsolid-431.3 ± 2.2kJ/molCcbWolf, 1972Hfusion=4.004±0.120 kcal/mol
Quantity Value Units Method Reference Comment
Δcsolid-7436.1 ± 2.6kJ/molCcbRoux, Jimenez, et al., 1996crystal phase; Corresponding Δfsolid = -430.2 kJ/mol (simple calculation by NIST; no Washburn corrections)
Δcsolid-7435.1 ± 2.1kJ/molCcbWolf, 1972Hfusion=4.004±0.120 kcal/mol; Corresponding Δfsolid = -431.195 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
BS - Robert L. Brown and Stephen E. Stein
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
Tboil538.3KN/AWolf, 1972, 2Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Tfus335.6KN/AWolf, 1972, 2Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Δvap65.5 ± 0.6kJ/molN/AWolf, 1972AC
Quantity Value Units Method Reference Comment
Δsub83.2 ± 0.3kJ/molVRoux, Jimenez, et al., 1996crystal phase; ALS
Δsub83.2 ± 0.3kJ/molMERoux, Jimenez, et al., 1996AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
358.20.001Aldrich Chemical Company Inc., 1990BS
358.0.001Farchan Laboratories, 1990BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
61.388.AStephenson and Malanowski, 1987Based on data from 373. to 443. K.; AC
57.9423.A,EBStephenson and Malanowski, 1987Based on data from 408. to 450. K. See also Meyer and Hotz, 1976.; AC
54.7473.A,EBStephenson and Malanowski, 1987Based on data from 458. to 556. K. See also Meyer and Hotz, 1976.; AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
16.85335.6Roux, Jimenez, et al., 1996See also Gonthier-Vassal and Szwarc, 1998.; AC

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
8.96 ± 0.03PIGolubitskii, Kulikov, et al., 1979LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C10H18O+10.10 ± 0.05C2H4PIGolubitskii, Kulikov, et al., 1979LLK
C12H2O+10.13 ± 0.05H2OPIGolubitskii, Kulikov, et al., 1979LLK
C12H21+10.03 ± 0.05OHPIGolubitskii, Kulikov, et al., 1979LLK

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, 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

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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 Japan AIST/NIMC Database- Spectrum MS-NW-4529
NIST MS number 228999

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
CapillaryOV-1150.1492.8Rudenko and Rudenko, 2005He; Column diameter: 0.25 mm
CapillaryOV-1170.1505.6Rudenko and Rudenko, 2005He; Column diameter: 0.25 mm
CapillaryOV-1190.1528.9Rudenko and Rudenko, 2005He; Column diameter: 0.25 mm
CapillaryOV-1150.1492.8Rudenko and Rudenko, 2000He; Column diameter: 0.25 mm
CapillaryOV-1170.1505.6Rudenko and Rudenko, 2000He; Column diameter: 0.25 mm
CapillaryOV-1190.1528.9Rudenko and Rudenko, 2000He; Column diameter: 0.25 mm
PackedOV-101220.1570.4Didaoui, Touabet, et al., 1997N2, Chromosorb G HP; Column length: 2. m
CapillarySE-30220.1562.8Didaoui, Touabet, et al., 199727. m/0.4 mm/1.13 μm, N2, Chromosorb G HP
CapillarySE-30200.1574.1Didaoui, Touabet, et al., 199727. m/0.4 mm/0.1 μm, N2, Chromosorb G HP

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
PackedSE-301524.Ramsey, Lee, et al., 1980He, Chromosorb G HP (80-100 mesh); Column length: 1.5 m; Program: not specified

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 40M150.1923.2Rudenko and Rudenko, 2005He; Column diameter: 0.25 mm
CapillaryCarbowax 40M170.1956.4Rudenko and Rudenko, 2005He; Column diameter: 0.25 mm
CapillaryCarbowax 40M190.1992.7Rudenko and Rudenko, 2005He; Column diameter: 0.25 mm
CapillaryCarbowax 40M150.1923.2Rudenko and Rudenko, 2000He; Column diameter: 0.25 mm
CapillaryCarbowax 40M170.1956.4Rudenko and Rudenko, 2000He; Column diameter: 0.25 mm
CapillaryCarbowax 40M190.1992.7Rudenko and Rudenko, 2000He; 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
OtherMethyl Silicone1524.Ardrey and Moffat, 1981Program: 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.

Roux, Jimenez, et al., 1996
Roux, M.V.; Jimenez, P.; Davalos, J.Z.; Abboud, J.-L.M.; Molina, M.T., Structural effects on the thermochemical properties of cycloalkanones I. Enthalpy of combustion, vapour pressures, and enthalpy of sublimation, and standard enthalpy of formation in the gaseous phas of cyclododecanone, J. Chem. Thermodyn., 1996, 28, 1029-1035. [all data]

Wolf, 1972
Wolf, G., Thermochemische Untersuchungen an cyclischen Ketonen, Helv. Chim. Acta, 1972, 55, 1446-1459. [all data]

Wolf, 1972, 2
Wolf, G., Thermochemical studies of cyclic ketones, Helv. Chim. Acta, 1972, 55, 1446. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Farchan Laboratories, 1990
Farchan Laboratories, Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [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]

Meyer and Hotz, 1976
Meyer, Edwin F.; Hotz, Carol A., Cohesive energies in polar organic liquids. 3. Cyclic ketones, J. Chem. Eng. Data, 1976, 21, 3, 274-279, https://doi.org/10.1021/je60070a035 . [all data]

Gonthier-Vassal and Szwarc, 1998
Gonthier-Vassal, Anne; Szwarc, Henri, Thermodynamic properties of cycloketones: A DSC study, Thermochimica Acta, 1998, 320, 1-2, 141-154, https://doi.org/10.1016/S0040-6031(98)00409-2 . [all data]

Golubitskii, Kulikov, et al., 1979
Golubitskii, A.E.; Kulikov, N.S.; Zyakun, A.M.; Valovoi, V.A.; Alekseev, A.M.; Volkov, V.N., Photoionization mass spectra of alicyclic compounds with various substituents, and their ionization energies and appearance energies, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1979, 11, 2602. [all data]

Rudenko and Rudenko, 2005
Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 2005, 60, 4, 345-348. [all data]

Rudenko and Rudenko, 2000
Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, Proceedings, 23rd ISCC; CD-ROM, 2000, retrieved from http://www.richrom.com/assets/CD23PDF. [all data]

Didaoui, Touabet, et al., 1997
Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 1997, 20, 11, 605-610, https://doi.org/10.1002/jhrc.1240201107 . [all data]

Ramsey, Lee, et al., 1980
Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 1980, 184, 2, 185-206, https://doi.org/10.1016/S0021-9673(00)85641-1 . [all data]

Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1 . [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