Benzoic acid, 1-methylethyl ester

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Phase change data

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director

Quantity Value Units Method Reference Comment
Tboil491.2KN/AWeast and Grasselli, 1989BS
Tboil491.KN/AAmerican Tokyo Kasei, 1988BS
Tboil491. to 492.KN/ABuckingham and Donaghy, 1982BS
Tboil491.65KN/APerkin, 1896Uncertainty assigned by TRC = 1. K; TRC

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:


Gas phase ion energetics data

Go To: Top, Phase change data, Mass spectrum (electron ionization), 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H5+15.0 ± 0.10?EITajima, Azami, et al., 1977 
C7H5O+11.2 ± 0.10OC3H7EITajima, Azami, et al., 1977 

Mass spectrum (electron ionization)

Go To: Top, Phase change data, 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- 772
NIST MS number 229490

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Gas Chromatography

Go To: Top, Phase change data, 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
CapillarySE-30140.1223.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.22 mm
CapillarySE-30160.1172.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.22 mm
CapillarySE-30180.1185.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.22 mm
CapillarySE-30140.1192.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-30160.1194.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-30180.1205.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.32 mm

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-351180.1684.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.22 mm
CapillaryOV-351140.1676.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-351160.1683.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-351180.1704.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.32 mm

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

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Column type Active phase I Reference Comment
CapillaryUltra-21217.Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 15. K/min; Tstart: 60.01 C
CapillaryUltra-21207.2Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 2. K/min; Tstart: 60.01 C
CapillaryUltra-21212.7Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 7. K/min; Tstart: 60.01 C
CapillaryUltra-21223.Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 15. K/min; Tstart: 120.01 C
CapillaryUltra-21216.7Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 2. K/min; Tstart: 120.01 C
CapillaryUltra-21219.7Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 μm, N2, 7. K/min; Tstart: 120.01 C
CapillarySE-301191.Korhonen and Lind, 1985N2, 10. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 300. C
CapillarySE-301183.Korhonen and Lind, 1985N2, 2. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 300. C
CapillarySE-301186.Korhonen and Lind, 1985N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 300. C
CapillarySE-301189.Korhonen, 1985N2, 6. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C

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

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Column type Active phase I Reference Comment
CapillaryOV-3511690.Bonvehi and Coll, 200350. m/0.32 mm/0.2 μm, He, 5. K/min; Tstart: 60. C; Tend: 220. C
CapillaryOV-3511649.Korhonen, 1986N2, 6. K/min; Column length: 25. m; Column diameter: 0.22 mm; Tstart: 100. C; Tend: 220. C
CapillaryOV-3511685.Korhonen and Lind, 1985N2, 10. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C
CapillaryOV-3511660.Korhonen and Lind, 1985N2, 2. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C
CapillaryOV-3511669.Korhonen and Lind, 1985N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C
CapillaryOV-3511657.Korhonen, 1985N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryUltra-11177.Okumura, 199125. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C
CapillarySE-301193.Korhonen, 1986N2, 6. K/min; Column length: 25. m; Column diameter: 0.22 mm; Tstart: 100. C

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

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Column type Active phase I Reference Comment
CapillarySqualane1223.Chen, 2008Program: not specified
CapillarySE-301189.Vinogradov, 2004Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1639.Vinogradov, 2004Program: not specified

References

Go To: Top, Phase change data, 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.

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

American Tokyo Kasei, 1988
American Tokyo Kasei, TCI American Organic Chemical 88/89 Catalog, American Tokyo Kasei, Portland, OR, 1988, 1610. [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Perkin, 1896
Perkin, W.H., LXIX. On Magnetic Rotatory Power, especially of Aromatic Compounds, J. Chem. Soc., 1896, 69, 1025-1257. [all data]

Tajima, Azami, et al., 1977
Tajima, S.; Azami, T.; Tsuchiya, T., An investigation of the decomposition of the common intermediate ions produced by electron impact, Org. Mass Spectrom., 1977, 12, 24. [all data]

Korhonen, 1986
Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 1986, 360, 63-78, https://doi.org/10.1016/S0021-9673(00)91652-2 . [all data]

Korhonen and Lind, 1985
Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 1985, 323, 2, 331-342, https://doi.org/10.1016/S0021-9673(01)90395-4 . [all data]

Akporhonor, le Vent, et al., 1990
Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 1990, 504, 269-278, https://doi.org/10.1016/S0021-9673(01)89532-7 . [all data]

Korhonen, 1985
Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIV. Benzoyl and pentafluorobenzoyl esters of lower saturated branched-chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 1985, 329, 359-369, https://doi.org/10.1016/S0021-9673(01)81942-7 . [all data]

Bonvehi and Coll, 2003
Bonvehi, J.S.; Coll, F.V., Flavour index and aroma profiles of fresh and processed honeys, J. Sci. Food Agric., 2003, 83, 4, 275-282, https://doi.org/10.1002/jsfa.1308 . [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Chen, 2008
Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]


Notes

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