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Butane, 1-isothiocyanato-

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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 compiled by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
9.02 ± 0.05PENeijzen and DeLange, 1980Vertical value

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 WYANDOTTE CHEMICALS CORP., WYANDOTTE, MICHIGAN, USA
Source reference COBLENTZ NO. 1383
Date Not specified, most likely prior to 1970
Name(s) 1-isothiocyanatobutane
State LIQUID
Instrument Not specified, most likely a prism, grating, or hybrid spectrometer.
Path length 0.003 CM
Resolution 4
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY
Boiling point 64-66 C AT 12 mmHg

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, IR Spectrum, 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 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-1121
NIST MS number 233600

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
PackedUCW-98120.979.3Rajniaková and Floch, 1993N2, Chromosorb WAW DNCS; Column length: 1.8 m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5MS959.Afsharypuor and Suleimany, 200230. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 60. C; Tend: 275. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryHP-5946.Engel, Baty, et al., 200230. m/0.25 mm/0.25 «mu»m, He; Program: 5C(5min) => 3C/min => 20C => 5C/min => 100C 15C/min => 150C (5min)
CapillaryDB-5943.Afsharypuor, Jeiran, et al., 199825. m/0.25 mm/0.25 «mu»m, He; Program: 60C => 3C/min => 106C => 6C/min => 280C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCP Sil 5 CB975.Rohloff and Bones, 200530. m/0.25 mm/0.25 «mu»m, He, 40. C @ 1. min, 4. K/min; Tend: 220. C

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1308.Rohloff and Bones, 200530. m/0.32 mm/0.25 «mu»m, He, 40. C @ 1. min, 4. K/min; Tend: 220. C
CapillaryTC-WAX FFS1283.Miyazawa, Maehara, et al., 2002He, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 240. C

References

Go To: Top, Gas phase ion energetics 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.

Neijzen and DeLange, 1980
Neijzen, B.J.M.; DeLange, C.A., Photoelectron spectroscopy of some thiocyanates, isocyanates and isothiocyanates, J. Electron Spectrosc. Relat. Phenom., 1980, 18, 179. [all data]

Rajniaková and Floch, 1993
Rajniaková, O.; Floch, L., Study of the properties of ethyl isothiocyanatocarboxylates by means of gas chromatography and mass spectroscopy, Chem. Pap., 1993, 47, 2, 106-108. [all data]

Afsharypuor and Suleimany, 2002
Afsharypuor, S.; Suleimany, M., Volatile oil constituents of Brassica oleracea var. gongylodes seeds, J. Essent. Oil Res., 2002, 14, 1, 18-19, https://doi.org/10.1080/10412905.2002.9699748 . [all data]

Engel, Baty, et al., 2002
Engel, E.; Baty, C.; le Corre, D.; Souchon, I.; Martin, N., Flavor-active compounds potentially implicated in cooked cauliflower acceptance, J. Agric. Food Chem., 2002, 50, 22, 6459-6467, https://doi.org/10.1021/jf025579u . [all data]

Afsharypuor, Jeiran, et al., 1998
Afsharypuor, S.; Jeiran, K.; Jazy, A.A., First investigation of the flavour profiles of the leaf, ripe fruit and root of Capparis spinosa var. mucronifolia from Iran, Pharm. Acta Helv., 1998, 72, 5, 307-309, https://doi.org/10.1016/S0031-6865(97)00023-X . [all data]

Rohloff and Bones, 2005
Rohloff, J.; Bones, A.M., Volatile profiling of Arabidopsis thaliana - Putative olfactory compounds in plant communication, Phytochemistry, 2005, 66, 16, 1941-1955, https://doi.org/10.1016/j.phytochem.2005.06.021 . [all data]

Miyazawa, Maehara, et al., 2002
Miyazawa, M.; Maehara, T.; Kurose, K., Composition of the essential oil from the leaves of Eruca sativa, Flavour Fragr. J., 2002, 17, 3, 187-190, https://doi.org/10.1002/ffj.1079 . [all data]


Notes

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References