Benzeneacetic acid, ethyl ester

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Condensed phase thermochemistry data

Go To: Top, Phase change data, IR Spectrum, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δcliquid-5243.9 ± 4.2kJ/molCcbRoth and Muller, 1929Corresponding Δfliquid = -406.21 kJ/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

Go To: Top, Condensed phase thermochemistry data, IR Spectrum, 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
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil502.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil500.2KN/AWeast and Grasselli, 1989BS
Tboil501.90KN/ALecat, 1927Uncertainty assigned by TRC = 0.5 K; TRC
Tboil501.90KN/ALecat, 1926Uncertainty assigned by TRC = 0.5 K; TRC
Tboil500.5KN/APerkin, 1896Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Δvap60.7kJ/molGCHoskovec, Grygarová, et al., 2005Based on data from 333. to 433. K.; AC
Δvap64.5 ± 0.4kJ/molGSVerevkin, 1999Based on data from 288. to 328. K.; AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
63.9 ± 0.4308.GSVerevkin, 1999Based on data from 288. to 328. K.; AC
54.408.AStephenson and Malanowski, 1987Based on data from 393. to 500. K.; 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:


IR Spectrum

Go To: Top, Condensed phase thermochemistry data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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IR 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)

Go To: Top, Condensed phase thermochemistry data, Phase change 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

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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 V.Zaikin,Topchiev Inst.Petrochem.Synth.,Moscow
NIST MS number 281797

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

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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
CapillaryDB-1160.1207.77Mijin and Antonovic, 200630. m/0.256 mm/0.25 μm, N2
CapillaryDB-5160.1230.68Mijin and Antonovic, 200660. m/0.321 mm/0.25 μm, N2
CapillaryZB-1100.1211.83Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
CapillaryZB-1110.1213.64Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
CapillaryZB-1120.1215.5Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
CapillaryZB-1130.1217.58Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
CapillaryZB-1140.1219.66Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
CapillaryZB-1150.1221.84Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
CapillaryZB-1160.1224.16Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
CapillaryZB-1170.1226.48Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
CapillaryZB-160.1205.65Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
CapillaryZB-170.1207.01Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
CapillaryZB-180.1208.64Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
CapillaryZB-190.1210.19Hoskovec, Grygarová, et al., 200530. m/0.32 mm/0.25 μm, He
PackedSE-30180.1239.Oszczapowicz, Ciszkowski, et al., 1986N2, Chromosorb W AW; Column length: 3. m
PackedSE-30150.1225.Tiess, 1984Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
PackedSE-30200.1229.Haken, Hartley, et al., 1983Chromosorb W AW DMCS; Column length: 3.7 m

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS1252.Alissandrakis E., Tarantilis P.A., et al., 200730. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 3C/min => 160C => 10C/min => 200C
CapillarySE-301257.Brander, Kepner, et al., 1980Column length: 80. m; Column diameter: 0.29 mm; Program: not specified
CapillarySE-301260.Brander, Kepner, et al., 1980Column length: 80. m; Column diameter: 0.29 mm; Program: not specified

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1763.Nishimura, Yamaguchi, et al., 19892. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryHP-51247.Quijano, Salamanca, et al., 200730. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 250. C @ 10. min
CapillaryRTX-51251.Setkova, Risticevic, et al., 200710. m/0.18 mm/0.2 μm, He, 40. C @ 0.5 min, 50. K/min, 275. C @ 0.5 min
CapillaryRTX-51224.9Ádámová, Orinák, et al., 200530. m/0.25 mm/0.25 μm, N2, 40. C @ 2. min, 5. K/min, 300. C @ 10. min
CapillaryRTX-51223.9Ádámová, Orinák, et al., 200530. m/0.25 mm/0.25 μm, N2, 40. C @ 2. min, 5. K/min, 300. C @ 10. min
CapillaryHP-5MS1244.Pino, Mesa, et al., 200530. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillarySPB-51249.Pino, Marbot, et al., 200430. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryDB-11210.8Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C
CapillaryDB-11211.7Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C
CapillaryDB-11210.8Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C
CapillaryDB-11213.0Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 300. C
CapillaryBP-11209.Tan, Wilkins, et al., 1989H2, 40. C @ 2. min, 4. K/min, 240. C @ 75. min; Column length: 12. m
CapillaryOV-11224.Tan, Holland, et al., 1988He, 8. K/min, 280. C @ 10. min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 40. 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-5MS1248.3Andriamaharavo, 201430. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)
CapillaryDB-51243.Beaulieu and Grimm, 200130. m/0.25 mm/0.25 μm, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min)
CapillaryDB-5MS1229.Boulanger and Crouzet, 200130. m/0.25 mm/0.25 μm, H2; Program: 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min)
PackedSE-301225.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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1779.Gurbuz O., Rouseff J.M., et al., 200630. m/0.32 mm/0.5 μm, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryOV-3511775.Bonvehí, 200550. m/0.32 mm/0.2 μm, He, 5. K/min; Tstart: 60. C; Tend: 220. C
CapillaryZB-Wax1783.Ledauphin, Saint-Clair, et al., 200430. m/0.25 mm/0.15 μm, He, 35. C @ 10. min, 1.8 K/min, 220. C @ 10. min
CapillaryOV-3511775.Bonvehi and Coll, 200350. m/0.32 mm/0.2 μm, He, 5. K/min; Tstart: 60. C; Tend: 220. C
CapillarySupelcowax-101793.Chung, 200060. m/0.25 mm/0.25 μm, He, 2. K/min, 195. C @ 90. min; Tstart: 35. C
CapillarySupelcowax-101793.Chung, 199960. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillaryDB-Wax1776.Umano, Hagi, et al., 1992He, 40. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryDB-Wax1778.5Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 240. C
CapillaryDB-Wax1781.8Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 240. C
CapillaryDB-Wax1781.8Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 240. C
CapillaryDB-Wax1784.7Chang, Sheng, et al., 19892. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 240. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1786.Romeo, Ziino, et al., 200760. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C
CapillaryCP-Wax 52CB1765.Kaack, Christensen, et al., 200550. m/0.25 mm/0.2 μm, He; Program: 33C(1.5min) => 1.5C/min => 60C(4min) => 2C/min => 100C => 8C/min => 220C(15min)
CapillaryDB-Wax1785.Ferrari, Lablanquie, et al., 200460. m/0.25 mm/0.25 μm, He; Program: 35C(0.7min) => 20C/min => 70C => 4C/min => 240C
CapillaryDB-Wax1826.Boulanger and Crouzet, 200130. m/0.25 mm/0.25 μm, H2; Program: 60C (3min) => 2C/min => 220C => 5C/min => 250C (15min)
CapillaryDB-Wax1767.Cantergiani, Brevard, et al., 200130. m/0.25 mm/0.25 μm; Program: 20C(30s) => fast => 60C => 4C/min => 220C (20min)
CapillaryCarbowax 20M1755.Whitfield, Shea, et al., 1981Column length: 150. m; Column diameter: 0.75 mm; Program: not specified

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-525.1244.Hemmateenejad, Jawadnia, et al., 2007 

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS1253.Jerkovic and Marijanovic, 201030. m/0.25 mm/0.25 μm, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 18. min
CapillaryHP-5 MS1246.Pino, Marquez, et al., 201030. m/0.32 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 240. C @ 10. min
CapillaryRTX-51251.Setkova, Risticevic, et al., 2007, 210. m/0.18 mm/0.2 μm, He, 40. C @ 0.5 min, 50. K/min, 275. C @ 0.5 min
CapillaryDB-51247.Xu, Fan, et al., 200730. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 5. min
CapillaryDB-11193.Chen, Sheu, et al., 2006Nitrogen, 40. C @ 1. min, 2. K/min, 200. C @ 9. min; Column length: 60. m; Column diameter: 0.25 mm
CapillaryDB-51247.Fan and Qian, 200630. m/0.32 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 15. min
CapillaryDB-51245.Fan and Qian, 2006, 230. m/0.32 mm/1. μm, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min
CapillaryDB-51243.de Souza, Vásquez, et al., 2006He, 35. C @ 3. min, 6. K/min; Column length: 13.5 m; Column diameter: 0.32 mm; Tend: 225. C
CapillaryDB-51247.Fan and Qian, 200530. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 4. K/min, 250. C @ 5. min
CapillarySPB-51248.Ledauphin, Guichard, et al., 200330. m/0.32 mm/0.25 μm, He, 40. C @ 1. min, 5. K/min, 220. C @ 20. min
CapillaryHP-51243.Bicalho, Pereira, et al., 200030. m/0.25 mm/0.25 μm, H2, 40. C @ 10. min, 3. K/min, 280. C @ 10. min
CapillaryDB-11246.Rapior, Konska, et al., 200025. m/0.25 mm/0.13 μm, He, 60. C @ 2. min, 4. K/min; Tend: 200. C
CapillaryHP-11213.Ong, Acree, et al., 19984. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 35. C; Tend: 250. C
CapillaryDB-11214.Peppard, 199230. m/0.25 mm/1.0 μm, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C
CapillaryDB-11219.Peppard, 199230. m/0.25 mm/1.0 μm, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C
CapillaryDB-51231.Georgilopoulos and Gallois, 198830. m/0.35 mm/1.0 μm, Hydrogen, 2. K/min; Tstart: 45. C; Tend: 220. C

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

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane with 5 % Ph groups1247.Robinson, Adams, et al., 2012Program: not specified
CapillaryPolydimethyl siloxane with 5 % Ph groups1251.Robinson, Adams, et al., 2012Program: not specified
CapillaryHP-5 MS1247.Pino, Marquez, et al., 201030. m/0.32 mm/0.25 μm, Helium; Program: not specified
CapillarySLB-5 MS1246.Costa, De Fina, et al., 200830. m/0.25 mm/0.25 μm, Helium; Program: 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min)
CapillaryHP-51245.Zhao, Li, et al., 200830. m/0.25 mm/0.25 μm; Program: 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min)
CapillaryHP-51247.Zhao, Li, et al., 200830. m/0.25 mm/0.25 μm; Program: not specified
CapillaryDB-51255.Beaulieu and Lancaster, 200730. m/0.25 mm/0.25 μm; Program: 50C(1min) => 5C/min => 100C => 10C/min => 250C (9min)
CapillaryRTX-51225.Ádámová, Orinák, et al., 200530. m/0.25 mm/0.25 μm, N2; Program: not specified
CapillaryRTX-51225.Ádámová, Orinák, et al., 200530. m/0.25 mm/0.25 μm, N2; Program: not specified
CapillaryDB-51243.Beaulieu, 200560. m/0.25 mm/0.25 μm; Program: 50C => 5C/min => 100C => 15C/min => 250C (19C)
CapillaryPolydimethyl siloxane with 5 % Ph groups1249.Pino, Marbot, et al., 2005Program: not specified
CapillarySE-301219.Vinogradov, 2004Program: not specified
CapillaryHP-51252.Jordán, Margaría, et al., 200330. m/0.25 mm/0.25 μm; Program: 40C(6min) => 2.5C/min => 150C => 90C/min => 250C
CapillaryHP-51244.Jordán, Margaría, et al., 200330. m/0.25 mm/0.25 μm; Program: 40C(6min) => 2.5C/min => 150C => 90C/min => 250C
CapillaryHP-5MS1243.Martí, Mestres, et al., 200330. m/0.25 mm/0.25 μm, He; Program: 40C(5min) => 2C/min => 120C => 10C/min => 210C (30min)
CapillaryHP-5MS1246.Ansorena, Gimeno, et al., 200130. m/0.25 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min)
CapillaryHP-11213.Ong, Acree, et al., 1998Column length: 25. m; Column diameter: 0.32 mm; Program: not specified
CapillarySF-961222.Fagan, Kepner, et al., 1982He; Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryVF-Wax MS1788.Duarte, Dias, et al., 201060. m/0.25 mm/0.25 μm, Helium, 60. C @ 5. min, 3. K/min, 220. C @ 25. min
CapillaryDB-Wax1781.Zhao, Xu, et al., 200930. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 3. K/min, 230. C @ 5. min
CapillaryCP-Wax 57 CB1770.Callejon, Morales, et al., 200850. m/0.25 mm/0.20 μm, Hydrogen, 35. C @ 5. min, 4. K/min, 150. C @ 17.5 min
CapillaryDB-Wax1768.Xu, Fan, et al., 200730. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 230. C @ 5. min
CapillaryDB-Wax1768.Fan and Qian, 200630. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 230. C @ 15. min
CapillaryDB-Wax1782.Fan and Qian, 2006, 230. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min
CapillaryDB-Wax1775.Fan and Qian, 200530. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 4. K/min, 230. C @ 5. min
CapillaryCarbowax 20M1780.de la Fuente, Martinez-Castro, et al., 200550. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min, 190. C @ 30. min
CapillaryHP-Innowax1771.Isogai, Utsunomiya, et al., 200530. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 5. K/min, 240. C @ 15. min
CapillaryCP-Wax 52CB1786.Hwan and Chou, 199950. m/0.32 mm/0.22 μm, H2, 60. C @ 4. min, 2. K/min, 190. C @ 21. min
CapillaryDB-Wax1785.Werkhoff, Güntert, et al., 199860. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C
CapillaryCarbowax 20M1818.Mihara, Tateba, et al., 1988N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1823.Mihara, Tateba, et al., 1988N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1818.Mihara, Tateba, et al., 1987N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1823.Mihara, Tateba, et al., 1987N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1770.Buttery, Ling, et al., 198050. C @ 30. min, 1. K/min; Column length: 150. m; Column diameter: 0.64 mm; Tend: 170. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1799.Lee, Chong, et al., 2012Program: not specified
CapillaryDB-Wax1783.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax1785.Zhao, Xu, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax1760.Tao, Wenlai, et al., 200830. m/0.32 mm/0.25 μm, Helium; Program: 50 0C 20 0C/min -> 80 0C 3 0C/min -> 230 0C
CapillaryDB-Wax1780.Tian, Zhang, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min)
CapillaryCarbowax 20M1773.Vinogradov, 2004Program: not specified
CapillaryCarbowax 20M1790.Vinogradov, 2004Program: not specified
CapillaryCP-WAX 57CB1795.Martí, Mestres, et al., 200350. m/0.25 mm/0.2 μm, He; Program: 40C(10min) => 5C/min => 100C => 3C/min => 180C => 20C/min => 210C (10min)
CapillaryHP-Innowax1799.Piasenzotto, Gracco, et al., 200330. m/0.32 mm/0.5 μm, He; Program: 50C(4min) => 10C/min => 230C(10min) => 10C/min => 250C
CapillarySupelcowax-101754.Rogerson and de Freitas, 200260. m/0.25 mm/0.25 μm, He; Program: 40C(20min) => (1.5C/min) => 200C => (10C/min) => 250C(120min)
CapillaryInnowax FSC1800.Saglam, Gozler, et al., 200160. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C
CapillaryDB-Wax1797.Caldentey, Daria Fumi, et al., 199830. m/0.25 mm/0.25 μm, He; Program: 25C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C
CapillaryDB-Wax1821.Peng, Yang, et al., 1991Program: not specified
CapillaryPolyethylene Glycol1773.MacLeod and Pieris, 1981Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, Phase change 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.

Roth and Muller, 1929
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Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

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]

Lecat, 1927
Lecat, M., New binary azeotropes: 6th list, Ann. Soc. Sci. Bruxelles, Ser. B, 1927, 47, 63-71. [all data]

Lecat, 1926
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Perkin, 1896
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Hoskovec, Grygarová, et al., 2005
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Verevkin, Sergey P., Strain effects in phenyl substituted methanes. Geminal interactions between phenyl and alkoxycarbonyl substituent, Thermochimica Acta, 1999, 332, 1, 27-32, https://doi.org/10.1016/S0040-6031(99)00082-9 . [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]

Mijin and Antonovic, 2006
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Tiess, 1984
Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]

Haken, Hartley, et al., 1983
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Brander, Kepner, et al., 1980
Brander, C.F.; Kepner, R.E.; Webb, A.D., Identification of Some Volatile Compounds of Wine of Vitis Vinifera Cultivar Pinot Noir, Am. J. Enol. Vitic, 1980, 31, 1, 69-75. [all data]

Nishimura, Yamaguchi, et al., 1989
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Quijano, Salamanca, et al., 2007
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Setkova, Risticevic, et al., 2007
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Ádámová, Orinák, et al., 2005
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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]

Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry], Flavour Fragr. J., 2004, 19, 1, 32-35, https://doi.org/10.1002/ffj.1269 . [all data]

Chang, Sheng, et al., 1989
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Tan, Wilkins, et al., 1989
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Tan, Holland, et al., 1988
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Andriamaharavo, 2014
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Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768 . [all data]

Boulanger and Crouzet, 2001
Boulanger, R.; Crouzet, J., Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds, Food Chem., 2001, 74, 2, 209-216, https://doi.org/10.1016/S0308-8146(01)00128-5 . [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]

Gurbuz O., Rouseff J.M., et al., 2006
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Bonvehí, 2005
Bonvehí, J.S., Investigation of aromatic compounds in roasted cocoa powder, Eur. Food Res. Technol., 2005, 221, 1-2, 19-29, https://doi.org/10.1007/s00217-005-1147-y . [all data]

Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y . [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]

Chung, 2000
Chung, H.Y., Volatile flavor components in red fermented soybean (Glycine max) curds, J. Agric. Food Chem., 2000, 48, 5, 1803-1809, https://doi.org/10.1021/jf991272s . [all data]

Chung, 1999
Chung, H.Y., Volatile components in fermented soybean (Glycine max) curds, J. Agric. Food Chem., 1999, 47, 7, 2690-2696, https://doi.org/10.1021/jf981166a . [all data]

Umano, Hagi, et al., 1992
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 1992, 40, 4, 599-603, https://doi.org/10.1021/jf00016a014 . [all data]

Romeo, Ziino, et al., 2007
Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 2007, 101, 3, 1272-1278, https://doi.org/10.1016/j.foodchem.2005.12.029 . [all data]

Kaack, Christensen, et al., 2005
Kaack, K.; Christensen, L.P.; Hughes, M.; Eder, R., The relationship between sensory quality and volatile compounds in raw juice processed from elderberries ( Sambucus nigra L.), Eur. Food Res. Technol., 2005, 221, 3-4, 244-254, https://doi.org/10.1007/s00217-005-1141-4 . [all data]

Ferrari, Lablanquie, et al., 2004
Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 2004, 52, 18, 5670-5676, https://doi.org/10.1021/jf049512d . [all data]

Cantergiani, Brevard, et al., 2001
Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amadò, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 2001, 212, 6, 648-657, https://doi.org/10.1007/s002170100305 . [all data]

Whitfield, Shea, et al., 1981
Whitfield, F.B.; Shea, S.R.; Gillen, K.J.; Shaw, K.J., Volatile components from the roots of Acacia pulchella R.Br. and their effect on Phytophthora cinnamomi rands, Aust. J. Bot., 1981, 29, 2, 195-208, https://doi.org/10.1071/BT9810195 . [all data]

Hemmateenejad, Jawadnia, et al., 2007
Hemmateenejad, B.; Jawadnia, K.; Elyasi, M., Quantitative structure - retention relationship for the Kovats retention indices of a large set of terpenes: a comdined data splitting-feature selection strategy, Anal. Chim. Acta, 2007, 592, 1, 72-81, https://doi.org/10.1016/j.aca.2007.04.009 . [all data]

Jerkovic and Marijanovic, 2010
Jerkovic, I.; Marijanovic, Z., Oak (Quercus frainetto Ten.) honeydaw honey - approach to screening of volatile organic composition and antioxidant capacity (DPPH and FRAP assay), Molecules, 2010, 15, 5, 3744-3756, https://doi.org/10.3390/molecules15053744 . [all data]

Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D., Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages, Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028 . [all data]

Setkova, Risticevic, et al., 2007, 2
Setkova, L.; Risticevic, S.; Pawliszyn, J., Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data, J. Chromatogr. A, 2007, 1147, 2, 224-240, https://doi.org/10.1016/j.chroma.2007.02.052 . [all data]

Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C., Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction, J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732 . [all data]

Chen, Sheu, et al., 2006
Chen, H.-C.; Sheu, M.-J.; Wu, C.-M., Characterization of Volatiles in Guava (Psidium guajava L. cv. Chung-Shan-Yueh-Pa) Fruit from Taiwan, J. Food Drug. Anal., 2006, 14, 4, 398-402. [all data]

Fan and Qian, 2006
Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t . [all data]

Fan and Qian, 2006, 2
Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621 . [all data]

de Souza, Vásquez, et al., 2006
de Souza, M.D.C.A.; Vásquez, P.; del Mastro, N.L.; Acree, T.E.; Lavin, E.H., Characterization and cachaca and rum aroma, J. Agric. Food Chem., 2006, 54, 2, 485-488, https://doi.org/10.1021/jf0511190 . [all data]

Fan and Qian, 2005
Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors, J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k . [all data]

Ledauphin, Guichard, et al., 2003
Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D., Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants, J. Agric. Food Chem., 2003, 51, 2, 433-442, https://doi.org/10.1021/jf020373e . [all data]

Bicalho, Pereira, et al., 2000
Bicalho, B.; Pereira, A.S.; Aquino Neto, F.R.; Pinto, A.C.; Rezende, C.M., Application of high-temperature gas chromatography-mass spectrometry to the investigation of glycosidically bound components related to cashew applie (Anacardium occidentale L. Var. nanum) volatiles, J. Agric. Food Chem., 2000, 48, 4, 1167-1174, https://doi.org/10.1021/jf9909252 . [all data]

Rapior, Konska, et al., 2000
Rapior, S.; Konska, G.; Guillot, J.; Andary, C.; Bessiere, J.-M., Volatile composition of Laetiporus sulphureus, Cryptogamie, Mycol., 2000, 21, 1, 67-72, https://doi.org/10.1016/S0181-1584(00)00109-3 . [all data]

Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 1998, 46, 2, 611-615, https://doi.org/10.1021/jf970665t . [all data]

Peppard, 1992
Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 1992, 40, 2, 257-262, https://doi.org/10.1021/jf00014a018 . [all data]

Georgilopoulos and Gallois, 1988
Georgilopoulos, D.N.; Gallois, A.N., Flavour compounds of a commercial concentrated blackberry juice, Food Chem., 1988, 28, 2, 141-148, https://doi.org/10.1016/0308-8146(88)90143-4 . [all data]

Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D., Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data), Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023 . [all data]

Costa, De Fina, et al., 2008
Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 2008, 24, 2, 75-82, https://doi.org/10.1002/ffj.1919 . [all data]

Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0 . [all data]

Beaulieu and Lancaster, 2007
Beaulieu, J.C.; Lancaster, V.A., Correlating Volatile Compounds, Sensory Attributes, and Quality Parameters in Stored Fresh-Cut Cantaloupe, J. Agric. Food Chem., 2007, 55, 23, 9503-9513, https://doi.org/10.1021/jf070282n . [all data]

Beaulieu, 2005
Beaulieu, J.C., Within-Season Volatile and Quality Differences in Stored Fresh-Cut Cantaloupe Cultivars, J. Agric. Food Chem., 2005, 53, 22, 8679-8687, https://doi.org/10.1021/jf050241w . [all data]

Pino, Marbot, et al., 2005
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Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Jordán, Margaría, et al., 2003
Jordán, M.J.; Margaría, C.A.; Shaw, P.E.; Goodner, K.L., Volatile components and aroma active compounds in aqueous essence and fresh pink guava fruid puree (Psidium guajava L.) by GC-MS and multidimensional GC/GC-O, J. Agric. Food Chem., 2003, 51, 5, 1421-1426, https://doi.org/10.1021/jf020765l . [all data]

Martí, Mestres, et al., 2003
Martí, M.P.; Mestres, M.; Sala, C.; Busto, O.; Guasch, J., Solid-phase microextraction and gas chromatography olfactometry analysis of successively diluted samples. A new approach of the aroma extract dilution analysis applied to the characterization of wine aroma, J. Agric. Food Chem., 2003, 51, 27, 7861-7865, https://doi.org/10.1021/jf0345604 . [all data]

Ansorena, Gimeno, et al., 2001
Ansorena, D.; Gimeno, O.; Astiasarán, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 2001, 34, 1, 67-75, https://doi.org/10.1016/S0963-9969(00)00133-2 . [all data]

Fagan, Kepner, et al., 1982
Fagan, G.L.; Kepner, R.E.; Webb, A.D., Additional volatile components of Palomino film sherry, Am. J. Enol. Vitic, 1982, 33, 1, 47-50. [all data]

Duarte, Dias, et al., 2010
Duarte, W.F.; Dias, D.R.; Oliveira, J.M.; Teixeira, J.A.; de Almeida e Silva, J.B.; Schwan, R.F., Characterization of different fruit wines made from cacao,cupuassu, gabiroba, jaboticaba and umbu, Food Sci. Technol., 2010, 43, 1564-1572. [all data]

Zhao, Xu, et al., 2009
Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 2009, 74, 2, c90-c99, https://doi.org/10.1111/j.1750-3841.2008.01029.x . [all data]

Callejon, Morales, et al., 2008
Callejon, R.M.; Morales, M.L.; Ferreira, A.C.S.; Troncoso, A.M., Defining the typical aroma of sherry vinegar: sensory and chemical approach, J. Agric. Food Chem., 2008, 56, 17, 8086-8095, https://doi.org/10.1021/jf800903n . [all data]

de la Fuente, Martinez-Castro, et al., 2005
de la Fuente, E.; Martinez-Castro, I.; Sanz, J., Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry, J. Sep. Sci., 2005, 28, 9-10, 1093-1100, https://doi.org/10.1002/jssc.200500018 . [all data]

Isogai, Utsunomiya, et al., 2005
Isogai, A.; Utsunomiya, H.; Kanda, R.; Iwata, H., Changes in the Aroma Compounds of Sake during Aging, J. Agric. Food Chem., 2005, 53, 10, 4118-4123, https://doi.org/10.1021/jf047933p . [all data]

Hwan and Chou, 1999
Hwan, C.-H.; Chou, C.-C., Volatile components of the Chinese fermented soya bean curd as affected by the addition of ethanol in ageing solution, J. Sci. Food Agric., 1999, 79, 2, 243-248, https://doi.org/10.1002/(SICI)1097-0010(199902)79:2<243::AID-JSFA179>3.0.CO;2-I . [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]

Mihara, Tateba, et al., 1988
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., The volatile components of Chinese quince (Pseudocydonia sinensis Schneid) in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s)., Elsevier, New York, 1988, 537-550. [all data]

Mihara, Tateba, et al., 1987
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K., Volatile components of Chinese quince (Pseudocydonia sinensis Schneid), J. Agric. Food Chem., 1987, 35, 4, 532-537, https://doi.org/10.1021/jf00076a023 . [all data]

Buttery, Ling, et al., 1980
Buttery, R.G.; Ling, L.C.; Teranishi, R., Volatile of corn tassels: possible corn ear worm attractants, J. Agric. Food Chem., 1980, 28, 4, 771-774, https://doi.org/10.1021/jf60230a020 . [all data]

Lee, Chong, et al., 2012
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Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A., Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection, J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002 . [all data]

Tao, Wenlai, et al., 2008
Tao, L.; Wenlai, F.; Yan, X., Characterization of volatile and semi-volatile compounds in Chinese rica wines by headspace solid phase microextraction followed by gas chromatography - mass spectrometry, J. Inst. Brew., 2008, 114, 2, 172-179, https://doi.org/10.1002/j.2050-0416.2008.tb00323.x . [all data]

Tian, Zhang, et al., 2007
Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J., Research advances on the essential oils from leaves of Eucalyptus, Food Fermentation Ind. (Chinese), 2007, 33, 10, 143-147. [all data]

Piasenzotto, Gracco, et al., 2003
Piasenzotto, L.; Gracco, L.; Conte, L., Solid phase microextraction (SPME) applied to honey quality control, J. Sci. Food Agric., 2003, 83, 10, 1037-1044, https://doi.org/10.1002/jsfa.1502 . [all data]

Rogerson and de Freitas, 2002
Rogerson, F.S.S.; de Freitas, V.A.P., Fortification spirit, a contributor to the aroma complexity of port, J. Food Sci., 2002, 67, 4, 1564-1569, https://doi.org/10.1111/j.1365-2621.2002.tb10323.x . [all data]

Saglam, Gozler, et al., 2001
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Caldentey, Daria Fumi, et al., 1998
Caldentey, P.; Daria Fumi, M.; Mazzoleni, V.; Careri, M., Volatile compounds produced by microorganisms isolated from cork, Flavour Fragr. J., 1998, 13, 3, 185-188, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<185::AID-FFJ723>3.0.CO;2-W . [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]

MacLeod and Pieris, 1981
MacLeod, A.J.; Pieris, N.M., Volatile flavor components of beli fruit (Aegle marmelos) and a processed product, J. Agric. Food Chem., 1981, 29, 6, 1262-1264, https://doi.org/10.1021/jf00108a040 . [all data]


Notes

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