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1,4,7,10,13,16-Hexaoxacyclooctadecane

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Condensed phase thermochemistry data

Go To: Top, Phase change data, Reaction thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltacliquid-1687.8 ± 1.8kcal/molCcbMoses and Larson, 1980Corresponding «DELTA»fliquid = -260.59 kcal/mol (simple calculation by NIST; no Washburn corrections)
Quantity Value Units Method Reference Comment
Deltafsolid-258.39 ± 0.67kcal/molCcbVasil'ev, Borodin, et al., 1992Authors Hf298_condensed=-1037.0±2.8 kJ/mol
Quantity Value Units Method Reference Comment
Deltacsolid-1690.0 ± 1.2kcal/molCcbVasil'ev, Borodin, et al., 1992Authors Hf298_condensed=-1037.0±2.8 kJ/mol; Corresponding «DELTA»fsolid = -258.39 kcal/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tfus310.KN/ADale and Kristiansen, 1972Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Deltavap20.6 ± 1.6kcal/molCGCNichols, Orf, et al., 2000AC
Quantity Value Units Method Reference Comment
Deltasub28.5 ± 1.6kcal/molCGC-DSCNichols, Orf, et al., 2000AC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
391. - 392.0.00007PCR Inc., 1990BS

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
8.13312.2Dale, Kristiansen, et al., 1972AC

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

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 as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar

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

C4H5N2+ + 1,4,7,10,13,16-Hexaoxacyclooctadecane = (C4H5N2+ bullet 1,4,7,10,13,16-Hexaoxacyclooctadecane)

By formula: C4H5N2+ + C12H24O6 = (C4H5N2+ bullet C12H24O6)

Bond type: Hydrogen bonds with polydentate bonding in positive ions

Quantity Value Units Method Reference Comment
Deltar42. ± 4.kcal/molPHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar44.cal/mol*KN/AMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
16.600.PHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

C5H6N+ + 1,4,7,10,13,16-Hexaoxacyclooctadecane = (C5H6N+ bullet 1,4,7,10,13,16-Hexaoxacyclooctadecane)

By formula: C5H6N+ + C12H24O6 = (C5H6N+ bullet C12H24O6)

Bond type: Hydrogen bonds with polydentate bonding in positive ions

Quantity Value Units Method Reference Comment
Deltar42. ± 4.kcal/molPHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar44.cal/mol*KN/AMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
16.550.PHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

C6H14N+ + 1,4,7,10,13,16-Hexaoxacyclooctadecane = (C6H14N+ bullet 1,4,7,10,13,16-Hexaoxacyclooctadecane)

By formula: C6H14N+ + C12H24O6 = (C6H14N+ bullet C12H24O6)

Bond type: Hydrogen bonds with polydentate bonding in positive ions

Quantity Value Units Method Reference Comment
Deltar48. ± 4.kcal/molPHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar38.cal/mol*KN/AMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
23.670.PHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

C3H10N+ + 1,4,7,10,13,16-Hexaoxacyclooctadecane = (C3H10N+ bullet 1,4,7,10,13,16-Hexaoxacyclooctadecane)

By formula: C3H10N+ + C12H24O6 = (C3H10N+ bullet C12H24O6)

Bond type: Hydrogen bonds with polydentate bonding in positive ions

Quantity Value Units Method Reference Comment
Deltar41.kcal/molPHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar40.cal/mol*KN/AMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
18.569.PHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

Sodium ion (1+) + 1,4,7,10,13,16-Hexaoxacyclooctadecane = (Sodium ion (1+) bullet 1,4,7,10,13,16-Hexaoxacyclooctadecane)

By formula: Na+ + C12H24O6 = (Na+ bullet C12H24O6)

Quantity Value Units Method Reference Comment
Deltar70.7 ± 4.5kcal/molCIDTRodgers and Armentrout, 2000RCD
Deltar71.7 ± 4.5kcal/molCIDTMore, Ray, et al., 1999RCD

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
0.00.CIDTRodgers and Armentrout, 2000RCD
0.0298.CIDTMore, Ray, et al., 1999RCD

Cesium ion (1+) + 1,4,7,10,13,16-Hexaoxacyclooctadecane = (Cesium ion (1+) bullet 1,4,7,10,13,16-Hexaoxacyclooctadecane)

By formula: Cs+ + C12H24O6 = (Cs+ bullet C12H24O6)

Quantity Value Units Method Reference Comment
Deltar40.2 ± 2.2kcal/molCIDTRodgers and Armentrout, 2000RCD

Rubidium ion (1+) + 1,4,7,10,13,16-Hexaoxacyclooctadecane = (Rubidium ion (1+) bullet 1,4,7,10,13,16-Hexaoxacyclooctadecane)

By formula: Rb+ + C12H24O6 = (Rb+ bullet C12H24O6)

Quantity Value Units Method Reference Comment
Deltar45.7 ± 3.1kcal/molCIDTRodgers and Armentrout, 2000RCD

Potassium ion (1+) + 1,4,7,10,13,16-Hexaoxacyclooctadecane = (Potassium ion (1+) bullet 1,4,7,10,13,16-Hexaoxacyclooctadecane)

By formula: K+ + C12H24O6 = (K+ bullet C12H24O6)

Quantity Value Units Method Reference Comment
Deltar56.2 ± 3.1kcal/molCIDTRodgers and Armentrout, 2000RCD

IR Spectrum

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

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 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, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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 118818

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, 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.

Moses and Larson, 1980
Moses, D.J.; Larson, J.W., Electrostatic ring strain in crown ethers, Abstract of papers, 179th ACS National Meeting, Houston, TX, 1980, 984. [all data]

Vasil'ev, Borodin, et al., 1992
Vasil'ev, V.P.; Borodin, V.A.; Kopnyshev, S.B., Standard enthalpies of formation of certain crown-ethers, Russ. J. Phys. Chem. (Engl. Transl.), 1992, 66, 585-587, In original 1104. [all data]

Dale and Kristiansen, 1972
Dale, J.; Kristiansen, P.O., Macrocyclic Oligo-ethers Related to Ethylene Oxide., Acta Chem. Scand., 1972, 26, 1471, https://doi.org/10.3891/acta.chem.scand.26-1471 . [all data]

Nichols, Orf, et al., 2000
Nichols, Gary; Orf, Jennifer; Reiter, Sarah M.; Chickos, James; Gokel, George W., The vaporization enthalpies of some crown and polyethers by correlation gas chromatography, Thermochimica Acta, 2000, 346, 1-2, 15-28, https://doi.org/10.1016/S0040-6031(99)00405-0 . [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]

Dale, Kristiansen, et al., 1972
Dale, Johannes; Kristiansen, Per Olav; Henriksen, Lars; Liaaen-Jensen, S.; Svensson, Sigfrid, Macrocyclic Oligo-ethers Related to Ethylene Oxide., Acta Chem. Scand., 1972, 26, 1471-1478, https://doi.org/10.3891/acta.chem.scand.26-1471 . [all data]

Meot-Ner (Mautner), 1983
Meot-Ner (Mautner), M., The Ionic Hydrogen Bond. 3. Multiple and -CH+...O- Bonds. Complexes of Ammonium Ions with Polyethers and Crown Ethers, J. Am. Chem. Soc., 1983, 105, 15, 4912, https://doi.org/10.1021/ja00353a012 . [all data]

Rodgers and Armentrout, 2000
Rodgers, M.T.; Armentrout, P.B., Noncovalent Metal-Ligand Bond Energies as Studied by Threshold Collision-Induced Dissociation, Mass Spectrom. Rev., 2000, 19, 4, 215, https://doi.org/10.1002/1098-2787(200007)19:4<215::AID-MAS2>3.0.CO;2-X . [all data]

More, Ray, et al., 1999
More, M.B.; Ray, D.; Armentrout, P.B., Intrinsic Affinities of Alkali Cations for 15-Crown-5 and 18-Crown-6: Bond Dissociation Energies of Gas-Phase M+-Crown Ether Complexes, J. Am. Chem. Soc., 1999, 121, 2, 417, https://doi.org/10.1021/ja9823159 . [all data]


Notes

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