2-Oxepanone

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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-396. ± 3.kJ/molCmWiberg and Waldron, 1991Heat of reduction

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
Δfliquid-458. ± 2.kJ/molCmWiberg and Waldron, 1991Heat of reduction; ALS
Quantity Value Units Method Reference Comment
liquid235.7J/mol*KN/ALebedev and Yevstropov, 1983DH
liquid235.6J/mol*KN/ALebedev, Yevstropov, et al., 1978DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
196.8298.15Lebedev and Yevstropov, 1983T = 13.8 to 340 K.; DH
196.8298.15Lebedev, Yevstropov, et al., 1978T = 13.8 to 350 K.; DH

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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Ttriple272.13KN/ALebedev and Yevstropov, 1983, 2Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple271.83KN/ALebedev, Evstropov, et al., 1978Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Δvap62. ± 1.kJ/molVWiberg and Waldron, 1991Heat of reduction; ALS
Δvap62.0kJ/molN/AWiberg and Waldron, 1991DRB
Δvap62.0 ± 1.3kJ/molEBWiberg and Waldron, 1991Based on data from 395. - 436. K.; AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
370.20.020Aldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
54.0 ± 0.2415.EBWiberg and Waldron, 1991Based on data from 395. - 436. K.; AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
13.820272.13Lebedev and Yevstropov, 1983DH
13.820271.83Lebedev, Yevstropov, et al., 1978DH
13.82272.Acree, 1991AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
50.9272.13Lebedev and Yevstropov, 1983DH
50.9271.83Lebedev, Yevstropov, et al., 1978DH

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:


Reaction 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

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Hexanoic acid, 6-hydroxy- = 2-Oxepanone + Water

By formula: C6H12O3 = C6H10O2 + H2O

Quantity Value Units Method Reference Comment
Δr15.5 ± 0.3kJ/molCmWiberg and Waldron, 1991solid phase

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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

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

Additional Data

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Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CHEMICAL COMPANY
Source reference COBLENTZ NO. 10204
Date 1959/03/06
Name(s) 2-oxepanone
OXEPANE-2-ONE
State SOLUTION (10% IN CCl4 FOR 3800-1340, 10% IN CS2 FOR 1340-400 CM-1)
Instrument DOW KBr FOREPRISM-GRATING
Instrument parameters BLAZED AT 3.5, 12.0, 20.0 MICRON, CHANGED AT 5.0, 7.5, 14.9 MICRON
Path length 0.011, 0.011 CM
SPECTRAL CONTAMINATION DUE TO CCl4 AROUND 1550 CM-1
Resolution 4
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS)

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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).

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- 859
NIST MS number 228854

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.


References

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

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

Wiberg and Waldron, 1991
Wiberg, K.B.; Waldron, R.F., Lactones. 2. Enthalpies of hydrolysis, reduction, and formation of the C4-C13 monocyclic lactones. strain energies and conformations, J. Am. Chem. Soc., 1991, 113, 7697-7705. [all data]

Lebedev and Yevstropov, 1983
Lebedev, B.V.; Yevstropov, A.A., Thermodynamics of β-propiolactone, t-butyrolactone, d-valerolactone, and e-caprolactone from 13.8 to 340 K, J. Chem. Thermodynam., 1983, 15, 115-128. [all data]

Lebedev, Yevstropov, et al., 1978
Lebedev, B.V.; Yevstropov, A.A.; Lebedev, N.K.; Karpova, Ye.A.; Lyudvig, Ye.B.; Belen'kaya, B.G., The thermodynamics of e-caprolactone, its polymer and of e-caprolactone polymerization in the 0-350°K range, Vysokomol. Soedin., 1978, A20, 1974-1980. [all data]

Lebedev and Yevstropov, 1983, 2
Lebedev, B.V.; Yevstropov, A.A. (see evstro aa), Thermodynamics of β-propiolactone, γ-butyrolactone, δ- valerolactone, and ε-caprolactone from 13.8 to 340 K, J. Chem. Thermodyn., 1983, 15, 115. [all data]

Lebedev, Evstropov, et al., 1978
Lebedev, B.V.; Evstropov, A.A.; Lebedev, N.K.; Belov, V.I., The thermodynamics of ε-caprolactone, its polymer and of η-caprolactam polymerization in the 0-350 K range, Vysikomol. Soedin., Ser. A, 1978, 20, 1974-80. [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]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]


Notes

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