3-Heptanol

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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
9.68 ± 0.03PEAshmore and Burgess, 1977 
10.01PEAshmore and Burgess, 1977Vertical value

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, 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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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-3155
NIST MS number 231742

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Gas Chromatography

Go To: Top, Gas phase ion energetics 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-101150.877.9Cha and Lee, 1994Column length: 20. m; Column diameter: 0.5 mm
CapillaryOV-101180.883.8Cha and Lee, 1994Column length: 20. m; Column diameter: 0.5 mm
PackedApiezon L120.861.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.876.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedSE-30100.886.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30120.885.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30140.885.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101882.Ohnishi and Shibamoto, 19842. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-101882.Ohnishi and Shibamoto, 19842. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tstart: 80. C; Tend: 200. C

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedPolyethylene Glycol 4000100.1286.Bonastre and Grenier, 1968Chromosorb P; Column length: 6. m
PackedPolyethylene Glycol 4000120.1284.Bonastre and Grenier, 1968Chromosorb P; Column length: 6. m
PackedPolyethylene Glycol 4000140.1280.Bonastre and Grenier, 1968Chromosorb P; Column length: 6. m

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1306.Shimoda and Shibamoto, 1990He, 40. C @ 6. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 190. C

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

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Column type Active phase I Reference Comment
CapillaryDB-5892.1Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-1884.Coen, Engel, et al., 199530. m/0.32 mm/0.25 μm, N2, 3. K/min; Tstart: 150. C; Tend: 280. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSE-30100.886.Zhou and Wu, 2007Column length: 1. m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryRSL-200877.Jirovetz, Buchbauer, et al., 200230. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 6. K/min, 280. C @ 5. min
CapillaryRSL-200877.Jirovetz, Smith, et al., 200230. m/0.25 mm/0.25 μm, H2, 40. C @ 2. min, 6. K/min, 280. C @ 10. min
CapillaryDB-1877.Habu, Flath, et al., 19853. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C
CapillaryDB-1877.Habu, Flath, et al., 19853. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 250. C
CapillaryDB-1876.Flath, Mon, et al., 198350. C @ 0.1 min, 4. K/min, 250. C @ 5. min; Column length: 60. m; Column diameter: 0.32 mm

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone886.Kou, Zhang, et al., 2006Program: not specified
CapillaryMethyl Silicone886.Fu and Wang, 2004Program: not specified
CapillaryPolydimethyl siloxane881.Junkes, Castanho, et al., 2003Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1290.Lee and Shibamoto, 200030. m/0.25 mm/0.25 μm, He, 3. K/min, 180. C @ 40. min; Tstart: 50. C
CapillaryDB-Wax1290.Werkhoff, Güntert, et al., 199860. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C
CapillaryTC-Wax1292.Shuichi, Masazumi, et al., 199680. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C

References

Go To: Top, Gas phase ion energetics data, 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.

Ashmore and Burgess, 1977
Ashmore, F.S.; Burgess, A.R., Study of Some Medium Size Alcohols and Hydroperoxides by Photoelectron Spectroscopy, J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1247. [all data]

Cha and Lee, 1994
Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 1994, 38, 2, 108-120, retrieved from http://journal.kcsnet.or.kr/publi/dh/dh94n2/108.pdf. [all data]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]

Pías and Gascó, 1975
Pías, J.B.; Gascó, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, 1975, d14-d16. [all data]

Ohnishi and Shibamoto, 1984
Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 1984, 32, 5, 987-992, https://doi.org/10.1021/jf00125a008 . [all data]

Bonastre and Grenier, 1968
Bonastre, J.; Grenier, P., Contribution à l'étude de la polarité des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d'activité relatifs et des indices de rétention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1968, 1, 118-125. [all data]

Shimoda and Shibamoto, 1990
Shimoda, M.; Shibamoto, T., Isolation and identification of headspace volatiles from brewed coffee with an on-column GC/MS method, J. Agric. Food Chem., 1990, 38, 3, 802-804, https://doi.org/10.1021/jf00093a045 . [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Coen, Engel, et al., 1995
Coen, M.; Engel, R.; Nahrstedt, A., Chavicol β-D-glucoside, a phenylpropanoid heteroside, benzyl-β-D-glucoside and glycosidically bound volatiles from subspecies of Cedronella canariensis, Phytochemistry, 1995, 40, 1, 149-155, https://doi.org/10.1016/0031-9422(95)00241-X . [all data]

Zhou and Wu, 2007
Zhou, L.; Wu, Q., Model of artificial neural network for quantitative structure-retention relations of saturated alcohols, J. Southwest Univ. (Nat. Sci. Edn.), 2007, 33, 6, 1369-1372. [all data]

Jirovetz, Buchbauer, et al., 2002
Jirovetz, L.; Buchbauer, G.; Ngassoum, M.B.; Geissler, M., Aroma compound analysis of Piper nigrum and Piper guineense essential oils from Cameroon using solid-phase microextraction-gas chromatography, solid-phase microextraction-gas chromatography-mass spectrometry and olfactometry, J. Chromatogr. A, 2002, 976, 1-2, 265-275, https://doi.org/10.1016/S0021-9673(02)00376-X . [all data]

Jirovetz, Smith, et al., 2002
Jirovetz, L.; Smith, D.; Buchbauer, G., Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry, J. Agric. Food Chem., 2002, 50, 16, 4643-4646, https://doi.org/10.1021/jf020129n . [all data]

Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024 . [all data]

Flath, Mon, et al., 1983
Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W., Volatile components of Acacia sp. blossoms, J. Agric. Food Chem., 1983, 31, 6, 1167-1170, https://doi.org/10.1021/jf00120a008 . [all data]

Kou, Zhang, et al., 2006
Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J., Stidy on the relationships between structures and gas chromatographic retention indices of alcohols, Comput. Appl. Chem. (Chinese), 2006, 23, 7, 651-654. [all data]

Fu and Wang, 2004
Fu, S.-P.; Wang, Y.-Q., Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector, J. Chongqing Univ., 2004, 27, 6, 106-109. [all data]

Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]

Lee and Shibamoto, 2000
Lee, K.-G.; Shibamoto, T., Antioxidant properties of aroma compounds isolated from soybeans and mung beans, J. Agric. Food Chem., 2000, 48, 9, 4290-4293, https://doi.org/10.1021/jf000442u . [all data]

Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s . [all data]

Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 1996, 70, 2, 151-160. [all data]


Notes

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