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

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


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
Δcliquid-7061.8 ± 7.5kJ/molCcbMoses and Larson, 1980Corresponding Δfliquid = -1090.3 kJ/mol (simple calculation by NIST; no Washburn corrections)
Quantity Value Units Method Reference Comment
Δfsolid-1081.1 ± 2.8kJ/molCcbVasil'ev, Borodin, et al., 1992Authors Hf298_condensed=-1037.0±2.8 kJ/mol
Quantity Value Units Method Reference Comment
Δcsolid-7071.0 ± 4.9kJ/molCcbVasil'ev, Borodin, et al., 1992Authors Hf298_condensed=-1037.0±2.8 kJ/mol; Corresponding Δfsolid = -1081.1 kJ/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
Δvap86.1 ± 6.7kJ/molCGCNichols, Orf, et al., 2000AC
Quantity Value Units Method Reference Comment
Δsub119.1 ± 6.7kJ/molCGC-DSCNichols, Orf, et al., 2000AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
391. to 392.0.00007PCR Inc., 1990BS

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
34.0312.2Dale, 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+ • 1,4,7,10,13,16-Hexaoxacyclooctadecane)

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

Bond type: Hydrogen bonds with polydentate bonding in positive ions

Quantity Value Units Method Reference Comment
Δr180. ± 20.kJ/molPHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr180.J/mol*KN/AMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

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

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

Bond type: Hydrogen bonds with polydentate bonding in positive ions

Quantity Value Units Method Reference Comment
Δr180. ± 20.kJ/molPHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr180.J/mol*KN/AMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

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

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

Bond type: Hydrogen bonds with polydentate bonding in positive ions

Quantity Value Units Method Reference Comment
Δr200. ± 20.kJ/molPHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr160.J/mol*KN/AMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

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

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

Bond type: Hydrogen bonds with polydentate bonding in positive ions

Quantity Value Units Method Reference Comment
Δr170.kJ/molPHPMSMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr170.J/mol*KN/AMeot-Ner (Mautner), 1983gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

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

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

Quantity Value Units Method Reference Comment
Δr296. ± 19.kJ/molCIDTRodgers and Armentrout, 2000RCD
Δr300. ± 19.kJ/molCIDTMore, Ray, et al., 1999RCD

Free energy of reaction

ΔrG° (kJ/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+) • 1,4,7,10,13,16-Hexaoxacyclooctadecane)

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

Quantity Value Units Method Reference Comment
Δr168. ± 9.2kJ/molCIDTRodgers and Armentrout, 2000RCD

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

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

Quantity Value Units Method Reference Comment
Δr191. ± 13.kJ/molCIDTRodgers and Armentrout, 2000RCD

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

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

Quantity Value Units Method Reference Comment
Δr235. ± 13.kJ/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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

IR spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

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

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 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

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 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