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1H-Imidazole, 1-methyl-

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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 by: Robert L. Brown and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil471.2KN/AAldrich Chemical Company Inc., 1990 

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: 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

Lithium ion (1+) + 1H-Imidazole, 1-methyl- = (Lithium ion (1+) bullet 1H-Imidazole, 1-methyl-)

By formula: Li+ + C4H6N2 = (Li+ bullet C4H6N2)

Quantity Value Units Method Reference Comment
Deltar57.9 ± 5.0kcal/molCIDTHuang and Rodgers, 2002 

Sodium ion (1+) + 1H-Imidazole, 1-methyl- = (Sodium ion (1+) bullet 1H-Imidazole, 1-methyl-)

By formula: Na+ + C4H6N2 = (Na+ bullet C4H6N2)

Quantity Value Units Method Reference Comment
Deltar38.4 ± 1.2kcal/molCIDTHuang and Rodgers, 2002 

Potassium ion (1+) + 1H-Imidazole, 1-methyl- = (Potassium ion (1+) bullet 1H-Imidazole, 1-methyl-)

By formula: K+ + C4H6N2 = (K+ bullet C4H6N2)

Quantity Value Units Method Reference Comment
Deltar28.0 ± 0.6kcal/molCIDTHuang and Rodgers, 2002 

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Quantity Value Units Method Reference Comment
Proton affinity (review)229.3kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity221.7kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.66PERamsey, 1979Vertical value; LLK

Ion clustering 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: Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Potassium ion (1+) + 1H-Imidazole, 1-methyl- = (Potassium ion (1+) bullet 1H-Imidazole, 1-methyl-)

By formula: K+ + C4H6N2 = (K+ bullet C4H6N2)

Quantity Value Units Method Reference Comment
Deltar28.0 ± 0.6kcal/molCIDTHuang and Rodgers, 2002 

Lithium ion (1+) + 1H-Imidazole, 1-methyl- = (Lithium ion (1+) bullet 1H-Imidazole, 1-methyl-)

By formula: Li+ + C4H6N2 = (Li+ bullet C4H6N2)

Quantity Value Units Method Reference Comment
Deltar57.9 ± 5.0kcal/molCIDTHuang and Rodgers, 2002 

Sodium ion (1+) + 1H-Imidazole, 1-methyl- = (Sodium ion (1+) bullet 1H-Imidazole, 1-methyl-)

By formula: Na+ + C4H6N2 = (Na+ bullet C4H6N2)

Quantity Value Units Method Reference Comment
Deltar38.4 ± 1.2kcal/molCIDTHuang and Rodgers, 2002 

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 Copyright (C) 1987 by the 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. 8195
Date 1965/08/19
Name(s) 1-methyl-1H-imidazole
State LIQUID (NEAT)
Instrument DOW KBr FOREPRISM-GRATING
Instrument parameters BLAZED AT 3.5, 12.0, 20.0 MICRON AND CHANGED AT 5.0, 7.5, 14.9 MICRON
Path length CAPILLARY
SPECTRAL CONTAMINATION DUE TO H2O 3400 CM-1
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY

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

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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-4944
NIST MS number 230021

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-101110.929.Golovnya, Kuz'menko, et al., 2000He; Phase thickness: 0.4 «mu»m
CapillaryOV-101110.929.Zhuravleva, 200050. m/0.3 mm/0.4 «mu»m, He
CapillaryOV-101110.929.Golovnya, Zhuravleva, et al., 199230. m/0.30 mm/0.20 «mu»m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-40M/KF170.1681.Golovnya, Zhuravleva, et al., 199230. m/0.3 mm/0.2 «mu»m

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax1638.Peng, Yang, et al., 1991Program: not specified
CapillaryDB-Wax1700.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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.

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

Huang and Rodgers, 2002
Huang, H.; Rodgers, M.T., Sigma versus Pi interactions in alkali metal ion binding to azoles: Threshold collision-induced dissociation and ab initio theory studies, J. Phys. Chem. A, 2002, 106, 16, 4277, https://doi.org/10.1021/jp013630b . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Ramsey, 1979
Ramsey, B.G., Substituent effects on imidazole basicity and photoelectron spectroscopy determined ionization energies, J. Org. Chem., 1979, 44, 2093. [all data]

Golovnya, Kuz'menko, et al., 2000
Golovnya, R.V.; Kuz'menko, T.E.; Krikunova, N.I., The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compounds, Russ. Chem. Bull. (Engl. Transl.), 2000, 49, 2, 321-324, https://doi.org/10.1007/BF02494681 . [all data]

Zhuravleva, 2000
Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 2000, 49, 2, 325-328, https://doi.org/10.1007/BF02494682 . [all data]

Golovnya, Zhuravleva, et al., 1992
Golovnya, R.V.; Zhuravleva, I.L.; Sal'kova, M.A., Prediction of Retention Indexes of Alkylimadazoles Under Conditions of Capillary Gas Chromatography, J. Anal. Chem. USSR (Engl. Transl.), 1992, 7, 932-937. [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]


Notes

Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References