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Oxacyclohexadecan-2-one

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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
Deltafsolid-709. ± 4.kJ/molCcbYevstropov, Lebedev, et al., 1983ALS
Deltafsolid-725.5 ± 9.0kJ/molCcbLebedev, Yevstropov, et al., 1981ALS
Quantity Value Units Method Reference Comment
Deltacsolid-9196. ± 4.kJ/molCcbYevstropov, Lebedev, et al., 1983Corresponding «DELTA»fsolid = -708. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacsolid-9178.1 ± 8.8kJ/molCcbLebedev, Yevstropov, et al., 1981Corresponding «DELTA»fsolid = -726.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar482.9J/mol*KN/AYevstropov, Lebedev, et al., 1983, 2DH
solid,1 bar482.8J/mol*KN/ALebedev, Yevstropov, et al., 1981, 2DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
444.6298.15Yevstropov, Lebedev, et al., 1983, 2T = 5 to 330 K.; DH
444.3298.15Lebedev, Yevstropov, et al., 1981, 2T = 13.8 to 330 K.; DH

Phase change data

Go To: Top, Condensed phase thermochemistry 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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tfus310.2KN/AVoitkevich and Lyubshits, 1957Uncertainty assigned by TRC = 1. K; TRC
Tfus310.15KN/ASerpinskii, Voitkevich, et al., 1954Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
Ttriple308.5KN/AEvstropov, Lebedev, et al., 1983Crystal phase 1 phase; Uncertainty assigned by TRC = 0.1 K; TRC
Ttriple308.5KN/ALebedev, Evstropov, et al., 1981Crystal phase 1 phase; Uncertainty assigned by TRC = 1. K; TRC
Ttriple308.5KN/ALebedev, Evstropov, et al., 1979Crystal phase 1 phase; Uncertainty assigned by TRC = 0.1 K; TRC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
78.2378.AStephenson and Malanowski, 1987Based on data from 363. - 443. K.; AC
74.2315.A,MEStephenson and Malanowski, 1987Based on data from 310. - 320. K. See also Serpinskii, Voitkevich, et al., 1954, 2.; AC

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
81.3300.MEStephenson and Malanowski, 1987Based on data from 290. - 310. K. See also Jones, 1960 and Serpinskii, Voitkevich, et al., 1954, 2.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference Comment
6.99308.5ACPitzer, Peiper, et al., 1984Based on data from 10. - 370. K. See also Lebedev, Yevstropov, et al., 1981.; AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
96.47283.Domalski, Evans, et al., 1984CAL
22.65308.5

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
27.300282.98crystaline, IIcrystaline, IYevstropov, Lebedev, et al., 1983, 2DH
6.980308.5crystaline, IliquidYevstropov, Lebedev, et al., 1983, 2DH
0.193.crystaline, I''crystaline, I'Yevstropov, Lebedev, et al., 1983, 2DH
27.301282.98crystaline, IIcrystaline, ILebedev, Yevstropov, et al., 1981, 2DH
6.979308.5crystaline, IliquidLebedev, Yevstropov, et al., 1981, 2DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
96.3282.98crystaline, IIcrystaline, IYevstropov, Lebedev, et al., 1983, 2DH
22.6308.5crystaline, IliquidYevstropov, Lebedev, et al., 1983, 2DH
0.193.crystaline, I''crystaline, I'Yevstropov, Lebedev, et al., 1983, 2DH
96.2282.98crystaline, IIcrystaline, ILebedev, Yevstropov, et al., 1981, 2DH
22.6308.5crystaline, IliquidLebedev, Yevstropov, et al., 1981, 2DH

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:


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 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)

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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

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 Japan AIST/NIMC Database- Spectrum MS-NW-7026
NIST MS number 236668

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

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30100.1840.6Tudor, 199740. m/0.35 mm/0.35 «mu»m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-51828.Lopes, Strobl, et al., 200430. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 260. C
CapillaryDB-51806.Marongiu, Piras, et al., 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min, 240. C @ 30. min; Tstart: 60. C

Kovats' RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax2233.Lopes, Strobl, et al., 200430. m/0.32 mm/0.25 «mu»m, He, 40. C @ 5. min, 3. K/min; Tend: 220. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS1839.Radulovic, Blagojevic, et al., 201030. m/0.25 mm/0.25 «mu»m, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C
CapillaryCP Sil 5 CB1839.Jassbi, Mehrdad, et al., 200530. m/0.25 mm/0.25 «mu»m, N2, 5. K/min, 250. C @ 10. min; Tstart: 60. C
CapillaryDB-11821.Khanavi, Ghasemian, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 50. C @ 1. min, 2.5 K/min, 265. C @ 20. min
CapillaryHP-5MS1823.Malencic, Couladis, et al., 200430. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 280. C
CapillaryOptima-11846.de Beck, Bessière, et al., 200025. m/0.20 mm/0.25 «mu»m, He, 50. C @ 3. min, 3. K/min; Tend: 250. C
CapillarySPB-51844.Doneanu and Anitescu, 199850. m/0.32 mm/0.25 «mu»m, He, 3. K/min, 240. C @ 20. min; Tstart: 60. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryCP Sil 8 CB1834.Butkienë, Nivinskienë, et al., 200550. m/0.32 mm/0.25 «mu»m, He; Program: 50C(5min) => 2C/min => 90C => 15C/min => 240C(4min)
CapillaryCP Sil 8 CB1828.Nivinskienë, Butkienë, et al., 200550. m/0.32 mm/0.25 «mu»m, He; Program: 60C(1min) => 5C/min => 160C => 5C/min => 250C(3min)
CapillaryCP Sil 8 CB1834.Butkienë, Nivinskienë, et al., 200450. m/0.32 mm/0.25 «mu»m, He; Program: 50C(5min) => 2C/min => 90C => 15C/min => 240C(4min)
CapillarySE-301823.Vinogradov, 2004Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M2255.Vinogradov, 2004Program: not specified
CapillaryNB-3512242.Kerrola and Kallio, 199425. m/0.32 mm/0.2 «mu»m, He; Program: 35C(5min) => 2.5C/min => 150C => 5C/min => 240C (20min)

References

Go To: Top, Condensed phase thermochemistry data, Phase change 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.

Yevstropov, Lebedev, et al., 1983
Yevstropov, A.A.; Lebedev, B.V.; Kiparisova, Ye.G., Thermodynamics of pentadecanolactone, of the process of its polymerization and of the resultant polypentadecanolactone in the 0-400 K region, Polym. Sci. USSR, 1983, 25, 1951-1959. [all data]

Lebedev, Yevstropov, et al., 1981
Lebedev, B.V.; Yevstropov, A.A.; Kiparisova, Ye.G., Thermodynamics of undecanolactone, tridecanolactone, and pentadecanolactone from 0 to 340 K, J. Chem. Thermodyn., 1981, 13, 1185-1204. [all data]

Yevstropov, Lebedev, et al., 1983, 2
Yevstropov, A.A.; Lebedev, B.V.; Krparisova, Ye.G., Thermodynamics of pentadecanolactone, of the process of its polymerization and of the resultant polypentadecanolactone in the 0 to 400 K region, Vysokomol. Soedin, Ser., 1983, A 25(8), 1679-1685. [all data]

Lebedev, Yevstropov, et al., 1981, 2
Lebedev, B.V.; Yevstropov, A.A.; Kiparisova, Y.G., Thermodynamic properties of undecanolactone over the range, 1981, Termodin. [all data]

Voitkevich and Lyubshits, 1957
Voitkevich, S.A.; Lyubshits, N.Yu., Maslob-Zhir. Prom-st., 1957, No. 4, 20. [all data]

Serpinskii, Voitkevich, et al., 1954
Serpinskii, V.V.; Voitkevich, S.A.; Lyuboshits, N.Y., Zh. Fiz. Khim., 1954, 28, 1969. [all data]

Evstropov, Lebedev, et al., 1983
Evstropov, A.A.; Lebedev, B.V.; Kiparisova, E.G., Thermodynamics of pentadecanolactone, its polymerization, and the resulting polypentadecanolactone in the 0-400 K region, Vysokomol. Soedin., Ser. A, 1983, 25, 1679-1685. [all data]

Lebedev, Evstropov, et al., 1981
Lebedev, B.V.; Evstropov, A.A.; Kiparisova, Ye.G., Thermodynamics of undecanolactone, tridecanolactone, and pentadecanolactone from 0 to 340 K, J. Chem. Thermodyn., 1981, 13, 1185. [all data]

Lebedev, Evstropov, et al., 1979
Lebedev, B.V.; Evstropov, A.A.; Shurygina, A.M., Heat capacity and thermodynamic properties of pentadecanolactone in the O-3 30 K range, Termodin. Org. Soedin. (USSR), 1979, 1979, 5. [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]

Serpinskii, Voitkevich, et al., 1954, 2
Serpinskii, V.V.; Voitkevich, S.A.; Lyuboshits, N.Y., Zh. Fiz. Khim., 1954, 28, 810. [all data]

Jones, 1960
Jones, A.H., Sublimation Pressure Data for Organic Compounds., J. Chem. Eng. Data, 1960, 5, 2, 196-200, https://doi.org/10.1021/je60006a019 . [all data]

Pitzer, Peiper, et al., 1984
Pitzer, Kenneth S.; Peiper, J. Christopher; Busey, R.H., Thermodynamic Properties of Aqueous Sodium Chloride Solutions, J. Phys. Chem. Ref. Data, 1984, 13, 1, 1, https://doi.org/10.1063/1.555709 . [all data]

Domalski, Evans, et al., 1984
Domalski, E.S.; Evans, W.H.; Hearing, E.D., J. Phys. Chem. Ref. Data, suppl. 1, 1984. [all data]

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

Lopes, Strobl, et al., 2004
Lopes, D.; Strobl, H.; Kolodziejczyk, P., 14-Methylpentadecano-15-lactone (Muscolide): a new macrocyclic lactone from the oil of Angelica archangelica L., Chemistry and Biodiversity, 2004, 1, 12, 1880-1887, https://doi.org/10.1002/cbdv.200490144 . [all data]

Marongiu, Piras, et al., 2003
Marongiu, B.; Piras, A.; Pani, F.; Porcedda, S.; Ballero, M., Extraction, separation and isolation of essential oils from natural matrices by supercritical CO2, Flavour Fragr. J., 2003, 18, 6, 505-509, https://doi.org/10.1002/ffj.1258 . [all data]

Radulovic, Blagojevic, et al., 2010
Radulovic, N.; Blagojevic, P.; Palic, R., Comparative study of the leaf volatiles of Arctostaphylos uva-ursi (L.) Spreng. and Vaccinium vitis-idaea L. (Ericaceae), Molecules, 2010, 15, 9, 6168-6185, https://doi.org/10.3390/molecules15096168 . [all data]

Jassbi, Mehrdad, et al., 2005
Jassbi, A.R.; Mehrdad, M.; Soleimani, M.; Mirzaeian, M.; Sonboli, A., Chemical composition of the essential oils of Bunium elegans and Bunium caroides, Chem. Nat. Compd. (Engl. Transl.), 2005, 41, 4, 415-417, https://doi.org/10.1007/s10600-005-0165-0 . [all data]

Khanavi, Ghasemian, et al., 2005
Khanavi, M.; Ghasemian, L.; Motlagh, E.H.; Hadjiakhoondi, A.; Shafiee, A., Chemical composition of the essential oils of Marrubium parviflorum Fisch. C.A. Mey. and Marrubium vulgare L. from Iran, Flavour Fragr. J., 2005, 20, 3, 324-326, https://doi.org/10.1002/ffj.1425 . [all data]

Malencic, Couladis, et al., 2004
Malencic, Dj.; Couladis, M.; Mimica-Dukic, N.; Popovic, M.; Boza, P., Essential oils of three Salvia species from the Pannonian part of Serbia, Flavour Fragr. J., 2004, 19, 3, 225-228, https://doi.org/10.1002/ffj.1291 . [all data]

de Beck, Bessière, et al., 2000
de Beck, P.O.; Bessière, J.M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M., Volatile constituents from leaves and wood of Leea guineensis G. Don (Leeaceae) from Cameroon, Flavour Fragr. J., 2000, 15, 3, 182-185, https://doi.org/10.1002/1099-1026(200005/06)15:3<182::AID-FFJ888>3.0.CO;2-X . [all data]

Doneanu and Anitescu, 1998
Doneanu, C.; Anitescu, G., Supercritical carbon dioxide extraction of Angelica archangelica L. root oil, J. Supercrit. Fluids, 1998, 12, 1, 59-67, https://doi.org/10.1016/S0896-8446(97)00040-5 . [all data]

Butkienë, Nivinskienë, et al., 2005
Butkienë, R.; Nivinskienë, O.; Mockutë, D., «alpha»-Pinene chemotype of leaf (needle) essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 2005, 16, 1, 53-60. [all data]

Nivinskienë, Butkienë, et al., 2005
Nivinskienë, O.; Butkienë, R.; Mockutë, D., Chemical composition of seed (fruit) essential oils of Angelica archangelica L. growing wild in Lithuania, Chemija, 2005, 16, 3-4, 51-54. [all data]

Butkienë, Nivinskienë, et al., 2004
Butkienë, R.; Nivinskienë, O.; Mockutë, D., Chemical composition of unripe and ripe berry essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 2004, 15, 4, 57-63. [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Kerrola and Kallio, 1994
Kerrola, K.M.; Kallio, H.P., Extraction of volatile compounds of angelica (Angelica archangelica L.) root by liquid carbon dioxide, J. Agric. Food Chem., 1994, 42, 10, 2235-2245, https://doi.org/10.1021/jf00046a030 . [all data]


Notes

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