Butyl benzoate

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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 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
Tboil522.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil521. to 522.KN/ABuckingham and Donaghy, 1982BS
Tboil523.45KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.6 K; TRC
Tboil522.15KN/APerkin, 1896Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Tfus250.75KN/ATimmermans, 1921Uncertainty assigned by TRC = 0.3 K; TRC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
14.4393.BGKatayama, 1988Based on data from 370. to 467. K.; AC
13.0449.BGKatayama, 1988Based on data from 370. to 467. K.; AC
13.9295.AStephenson and Malanowski, 1987Based on data from 291. to 300. K.; AC
13.6353.AStephenson and Malanowski, 1987Based on data from 338. to 510. K. See also Stull, 1947.; AC

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

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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

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H5+15.0 ± 0.03?EITajima, Azami, et al., 1977 
C7H5O+11.2 ± 0.10OC4H9EITajima, Azami, et al., 1977 

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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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Additional Data

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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 Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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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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 Chuck Anderson, Aldrich Chemical Co.
NIST MS number 107583

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
CapillaryDB-1170.1383.13Mijin and Antonovic, 200630. m/0.256 mm/0.25 μm, N2
CapillarySE-30160.1356.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30180.1352.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30200.1353.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30220.1360.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30240.1386.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30160.1360.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30180.1367.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.33 mm
CapillarySE-30200.1373.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.33 mm
PackedSE-30200.1365.Haken, Hartley, et al., 1983Chromosorb W AW DMCS; Column length: 3.7 m
PackedSE-30100.1344.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30120.1352.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30140.1358.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
CapillaryCP Sil 8 CB1332.Schwob, Bessiere, et al., 200430. m/0.25 mm/0.25 μm, H2, 50. C @ 2. min, 3. K/min; Tend: 220. C
CapillaryOV-1011351.Morales and Duque, 1987He, 2. K/min; Column length: 25. m; Column diameter: 0.31 mm; Tstart: 60. C; Tend: 200. C

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone1341.Staples, 2005Column diameter: 0.25 mm; Program: not specified

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-351180.1879.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-351200.1901.Korhonen, 1986N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-351160.1879.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-351180.1884.Korhonen and Lind, 1985N2; Column length: 25. m; Column diameter: 0.32 mm
CapillaryOV-351200.1913.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
CapillaryBPX-51389.Dickschat J.S., Wagner-Dobler I., et al., 200525. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min; Tend: 300. C
CapillaryHP-5MS1377.Pino, Mesa, et al., 200530. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryDB-11352.Stashenko, Prada, et al., 199660. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3.5 K/min; Tend: 250. C
CapillaryDB-11324.Adedeji, Hartman, et al., 199160. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 2. K/min, 280. C @ 10. min
CapillaryDB-11326.Adedeji, Hartman, et al., 199160. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 2. K/min, 280. C @ 10. min
CapillaryDB-11348.Flath, Light, et al., 199050. C @ 0.1 min, 4. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 250. C
CapillarySE-301353.Korhonen, 1986N2, 6. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 310. C
CapillarySE-301358.Korhonen and Lind, 1985N2, 10. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 320. C
CapillarySE-301346.Korhonen and Lind, 1985N2, 2. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 320. C
CapillarySE-301355.Korhonen and Lind, 1985N2, 6. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C; Tend: 320. C
PackedSE-301360.van den Dool and Kratz, 1963Celite; Tstart: 75. C; Tend: 228. C

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

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Column type Active phase I Reference Comment
PackedSE-301361.Peng, Ding, et al., 1988Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

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

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Column type Active phase I Reference Comment
CapillaryOV-3511841.Korhonen, 1986N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 220. C
CapillaryOV-3511856.Korhonen and Lind, 1985N2, 10. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C
CapillaryOV-3511847.Korhonen and Lind, 1985N2, 2. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C
CapillaryOV-3511849.Korhonen and Lind, 1985N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C
PackedCarbowax 20M1871.van den Dool and Kratz, 1963Celite 545, 4.6 K/min; Tstart: 75. C; Tend: 228. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-51376.Bertrand, Comte, et al., 200660. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 250. C
CapillaryBP-11349.Srivastava, Srivastava, et al., 200530. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; Tstart: 60. C
CapillaryBP-11362.Hayes R.A., Richardson B.J., et al., 200225. m/0.2 mm/0.1 μm, He, 40. C @ 5. min, 8. K/min; Tend: 250. C
CapillaryDB-11339.Stashenko, Torres, et al., 199560. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3.5 K/min; Tend: 250. C
CapillaryUltra-11338.Okumura, 199125. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C
CapillaryDB-11344.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
CapillaryRTX-51343.Ádámová, Orinák, et al., 200530. m/0.25 mm/0.25 μm, N2; Program: not specified
CapillarySE-301354.Vinogradov, 2004Program: not specified
CapillaryOV-1011354.Morales and Duque, 1987He; Column length: 25. m; Column diameter: 0.31 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1360.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPEG-20M1840.Narain, Almeida, et al., 200450. m/0.20 mm/0.20 μm, 40. C @ 5. min, 3. K/min, 180. C @ 30. min
CapillaryDB-Wax1839.Stashenko, Torres, et al., 199560. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 180. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1841.Vinogradov, 2004Program: not specified
CapillaryHP-Innowax FSC1882.Tabanca, Kirimer, et al., 200160. m/0.25 mm/0.25 μm; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C
CapillaryDB-Wax1903.Peng, Yang, et al., 1991Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1871.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

References

Go To: Top, Phase change data, 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.

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

Timmermans, 1921
Timmermans, J., The Freezing Points of Organic Substances IV. New Exp. Determinations, Bull. Soc. Chim. Belg., 1921, 30, 62. [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]

Katayama, 1988
Katayama, Hirotake, Vapor pressures of methyl, ethyl, n-propyl, isobutyl, and n-butyl benzoates at reduced pressures, J. Chem. Eng. Data, 1988, 33, 2, 75-77, https://doi.org/10.1021/je00052a002 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [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]

Mijin and Antonovic, 2006
Mijin, D.; Antonovic, D.G., The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 2006, 71, 6, 629-637, https://doi.org/10.2298/JSC0606629M . [all data]

Korhonen, 1986
Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 1986, 356, 285-299, https://doi.org/10.1016/S0021-9673(00)91489-4 . [all data]

Korhonen and Lind, 1985
Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXV. Capillary column studies of C1-C12 n-alkyl esters of benzoic and monochlorobenzoic acids, J. Chromatogr., 1985, 322, 83-96, https://doi.org/10.1016/S0021-9673(01)97661-7 . [all data]

Haken, Hartley, et al., 1983
Haken, J.K.; Hartley, H.N.T.; Srisukh, D., Retention increments of aromatic esters, Chromatographia, 1983, 17, 11, 589-596, https://doi.org/10.1007/BF02261941 . [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]

Schwob, Bessiere, et al., 2004
Schwob, I.; Bessiere, J.-M.; Masotti, V.; Viano, J., Changes in essential oil composition in Saint John's wort (Hypericum perforatum L.) aerial parts during its phenological cycle, Biochem. Syst. Ecol., 2004, 32, 8, 735-745, https://doi.org/10.1016/j.bse.2003.12.005 . [all data]

Morales and Duque, 1987
Morales, A.L.; Duque, C., Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia, J. Agric. Food Chem., 1987, 35, 4, 538-540, https://doi.org/10.1021/jf00076a024 . [all data]

Staples, 2005
Staples, E.J., Ultrahigh-speed chromatography and virtual chemical sensors for detecting explosives and chemical warfare agents, IEEE Sens. J., 2005, 5, 4, 622-631, https://doi.org/10.1109/JSEN.2005.850990 . [all data]

Dickschat J.S., Wagner-Dobler I., et al., 2005
Dickschat J.S.; Wagner-Dobler I.; Schulz S., The chafer pheromone buibuilactone and ant pyrazines are also produced by marine bacteria, J. Chem. Ecol., 2005, 31, 4, 925-947, https://doi.org/10.1007/s10886-005-3553-9 . [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Stashenko, Prada, et al., 1996
Stashenko, E.E.; Prada, N.Q.; Martínez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 1996, 19, 6, 353-358, https://doi.org/10.1002/jhrc.1240190609 . [all data]

Adedeji, Hartman, et al., 1991
Adedeji, J.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound aroma compounds in hog plum (Spondias mombins L.), J. Agric. Food Chem., 1991, 39, 8, 1494-1497, https://doi.org/10.1021/jf00008a025 . [all data]

Flath, Light, et al., 1990
Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O., Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety), J. Agric. Food Chem., 1990, 38, 4, 1060-1063, https://doi.org/10.1021/jf00094a032 . [all data]

van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X . [all data]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]

Bertrand, Comte, et al., 2006
Bertrand, C.; Comte, G.; Piola, F., Solid-phase microextraction of volatile compounds from flowers of two Brunfelsia species, Biochem. Syst. Ecol., 2006, 34, 5, 371-375, https://doi.org/10.1016/j.bse.2005.12.005 . [all data]

Srivastava, Srivastava, et al., 2005
Srivastava, A.K.; Srivastava, S.K.; Syamsundar, K.V., Bud and leaf essential oil composition of Syzygium aromaticum from India and Madagascar, Flavour Fragr. J., 2005, 20, 1, 51-53, https://doi.org/10.1002/ffj.1364 . [all data]

Hayes R.A., Richardson B.J., et al., 2002
Hayes R.A.; Richardson B.J.; Claus S.C.; Wyllie S.G., Semiochemicals and social signaling in the wild European rabbit in Australia: II. Variations in chemical composition of chin gland secretion across sampling sites, J. Chem. Ecol., 2002, 28, 12, 2613-2625, https://doi.org/10.1023/A:1021452623055 . [all data]

Stashenko, Torres, et al., 1995
Stashenko, E.E.; Torres, W.; Morales, J.R.M., A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development, J. Hi. Res. Chromatogr., 1995, 18, 2, 101-104, https://doi.org/10.1002/jhrc.1240180206 . [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]

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]

Ádámová, Orinák, et al., 2005
Ádámová, M.; Orinák, A.; Halás, L., Retention indices as identification tool in pyrolysis-capillary gas chromatography, J. Chromatogr. A, 2005, 1087, 1-2, 131-141, https://doi.org/10.1016/j.chroma.2005.01.003 . [all data]

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

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Narain, Almeida, et al., 2004
Narain, N.; Almeida, J.N.; Galvão, M.S.; Madruga, M.S.; de Brito, E.S., Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique, Cienc. Tecnol. Aliment. Campinas, 2004, 24, 2, 212-216, https://doi.org/10.1590/S0101-20612004000200009 . [all data]

Tabanca, Kirimer, et al., 2001
Tabanca, N.; Kirimer, N.; Can Baser, K.H., The composition of essential oils from two varieties of Sideritis erythrantha var. erythrantha and var. cedretorum, Turk. J. Chem., 2001, 25, 201-208. [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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References