2-Pentanone, 4-hydroxy-4-methyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-486.2kJ/molSemiStewart, 2004 
Δfgas-540.70kJ/molCcbVilcu, Perisanu, et al., 1975ALS

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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
Δfliquid-592.8 ± 7.7kJ/molCcbVilcu and Perisanu, 1979 
Quantity Value Units Method Reference Comment
Δcliquid-3483.3 ± 7.9kJ/molCcbVilcu and Perisanu, 1979Corresponding Δfliquid = -592.75 kJ/mol (simple calculation by NIST; no Washburn corrections)

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil439.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil437.2KN/AWeast and Grasselli, 1989BS
Tboil442.35KN/AAnonymous, 1958TRC
Quantity Value Units Method Reference Comment
Tfus230.35KN/AAnonymous, 1958TRC
Quantity Value Units Method Reference Comment
Δvap52.13kJ/molVVilcu, Perisanu, et al., 1975ALS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
47.5316.A,IStephenson and Malanowski, 1987Based on data from 301. to 388. K. See also Fuge, Bowden, et al., 1952.; AC
51.0310.N/AStull, 1947Based on data from 295. to 441. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
301.3 to 387.87.397393809.881.921Fuge, Bowden, et al., 1952Coefficents calculated by NIST from author's data.
295. to 441.14.99941996.859-41.526Stull, 1947Coefficents calculated by NIST from author's data.

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:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

2Acetone = 2-Pentanone, 4-hydroxy-4-methyl-

By formula: 2C3H6O = C6H12O2

Quantity Value Units Method Reference Comment
Δr-34.27kJ/molEqkDavis and Burrows, 1936liquid phase

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
Proton affinity (review)822.9kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity791.1kJ/molN/AHunter and Lias, 1998HL

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H6O+9.60 ± 0.03(CH3)2CO?PIShigorin, Filyugina, et al., 1967RDSH
C3H7O+9.71CH3COCH2?PIShigorin, Filyugina, et al., 1967RDSH
C5H9O2+9.50 ± 0.07CH3PIShigorin, Filyugina, et al., 1967RDSH

IR Spectrum

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

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

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

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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 Chemical Concepts
NIST MS number 159868

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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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
PackedApiezon L120.798.Bogoslovsky, Anvaer, et al., 1978Celite 545

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-1811.Takeoka, Perrino, et al., 199660. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C
CapillaryDB-1814.Takeoka, Perrino, et al., 199660. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C
CapillarySE-30810.Jantan, Ali, et al., 1995N2, 60. C @ 10. min, 3. K/min, 180. C @ 1. min; Column length: 25. m; Column diameter: 0.2 mm
CapillarySE-30836.Greenberg, 1981He, 70. C @ 2. min, 5. K/min, 170. C @ 5. min; Column length: 50. m; Column diameter: 0.5 mm

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone818.Bruce, Cork, et al., 2002Program: not specified
CapillaryMethyl Silicone821.Bruce, Cork, et al., 2002Program: not specified

Kovats' RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryPolyethylene Glycol1366.Bruce, Cork, et al., 2002Program: not specified
CapillaryPolyethylene Glycol1369.Bruce, Cork, et al., 2002Program: not specified

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-1844.Osorio, Alarcon, et al., 200625. m/0.2 mm/0.33 μm, 4. K/min; Tstart: 50. C; Tend: 300. C
CapillaryDB-5809.Wu, Zorn, et al., 200530. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryDB-5841.3Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-1816.Brat, Brillouet, et al., 200030. m/0.32 mm/0.25 μm, H2, 40. C @ 3. min, 3. K/min, 245. C @ 20. min
CapillaryDB-1811.Flath, Light, et al., 199050. C @ 0.1 min, 4. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 250. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-PONA812.Maignial, Pibarot, et al., 199250. m/0.2 mm/0.5 μm; Program: 20C(0.5min) => fast => 60C => 4C/min => 250C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1352.Osorio, Alarcon, et al., 200630. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 220. C @ 20. min
CapillaryZB-Wax1346.Wu, Zorn, et al., 200530. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryZB-Wax1344.Ledauphin, Saint-Clair, et al., 200430. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min
CapillaryDB-Wax1351.Shimoda, Shigematsu, et al., 199560. m/0.25 mm/0.25 μm, 2. K/min; Tstart: 50. C; Tend: 230. C
CapillaryDB-Wax1351.Shimoda, Shigematsu, et al., 1995, 260. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 230. C

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

View large format table.

Column type Active phase I Reference Comment
CapillarySupelcowax-101366.Maignial, Pibarot, et al., 199260. m/0.25 mm/0.25 μm; Program: 20C(0.5min) => fast => 60C => 4C/min => 220C

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5 MS847.Nawrath, Mgode, et al., 201230. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min; Tend: 320. C
CapillaryVF-5 MS844.Leffingwell and Alford, 201160. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryVF-5 MS850.Leffingwell and Alford, 201160. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryDB-5 MS838.Chalchat, Figueredo, et al., 201025. m/0.30 mm/0.25 μm, Helium, 3. K/min; Tstart: 50. C; Tend: 240. C
CapillaryDB-5 MS838.Chalchat, Figueredo, et al., 201025. m/0.30 mm/0.25 μm, Helium, 3. K/min; Tstart: 50. C; Tend: 240. C
CapillaryHP-5 MS831.Lazarevic, Radulovic, et al., 201030. m/0.25 mm/0.25 μm, Helium, 5. K/min; Tstart: 70. C; Tend: 290. C
CapillaryHP-5 MS839.Radulovic, Blagojevic, et al., 201030. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C
CapillaryHP-5MS830.Cho, Abd El-Aty, et al., 200730. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 5. K/min, 280. C @ 10. min
CapillaryDB-5834.Morteza-Semnani, Akbarzadeh, et al., 200630. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 220. C
CapillaryDB-5834.Morteza-Semnani, Akbarzadeh, et al., 200530. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 220. C
CapillaryDB-5834.Morteza-Semnani and Saeedi, 200530. m/0.25 mm/0.25 μm, He, 60. C @ 4. min, 4. K/min; Tend: 220. C
CapillaryHP-5809.N/A30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryHP-5811.N/A30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryBP-1842.Health Safety Executive, 200050. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-5840.Tellez, Canel, et al., 199930. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryDB-1814.Tai and Ho, 199860. m/0.32 mm/1.0 μm, He, 2. K/min; Tstart: 40. C; Tend: 280. C
CapillaryOV-101810.Yang and Sugisawa, 1990N2, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-101815.Yang and Sugisawa, 1990N2, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 80. C; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryTR-5 MS838.Kurashov, Mitrukova, et al., 201415. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 min) 15 0C/min -> 240 0C (10 min)
CapillarySiloxane, 5 % Ph848.VOC BinBase, 2012Program: not specified
CapillaryPolydimethyl siloxane, 5 % phenyl848.Skogerson, Wohlgemuth, et al., 2011Program: not specified
CapillaryDB-1815.Delort and Jaquier, 200960. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (5 min) 3 0C/min -> 120 0C 5 0C/min -> 250 0C (3 min) 15 0C/min -> 300 0C (20 min)
CapillaryDB-5784.da Fonseca, Bizerra, et al., 200930. m/0.25 mm/0.25 μm, Hydrogen; Program: 35 0C 4 0C/min -> 180 0C 17 0C/min -> 280 0C (10 min)
CapillaryHP-5839.Ventanas, Estevez, et al., 200850. m/0.32 mm/1.05 μm, Helium; Program: 40 0C (10 min) 5 0C/min -> 200 0C 15 0C/min -> 250 0C (10 min)
CapillaryDB-5 MS842.Watanabe, Ueda, et al., 200830. m/0.32 mm/1.0 μm, Helium; Program: -10 0C (3 min) 50 0C/min -> 40 0C 5 0C/min -> 290 0C (5 min)
Capillary 818.Bruce, Cork, et al., 2002, 2Program: not specified
Capillary 821.Bruce, Cork, et al., 2002, 2Program: not specified
CapillaryHP-5851.Timón, Ventanas, et al., 199850. m/0.32 mm/0.52 μm, He; Program: 35 0C 10 0C/min -> 200 0C (20 min) 5 0C/min -> 230 0C (50 min)
CapillarySPB-1820.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryDB-1817.Ciccioli, Cecinato, et al., 199460. m/0.32 mm/0.25 μm; Program: not specified
CapillaryDB-1817.Ciccioli, Brancaleoni, et al., 199360. m/0.32 mm/0.25 μm; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min
CapillarySPB-1820.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1821.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryOV-1811.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryTC-FFAP1375.Kurose and Yatagai, 200560. m/0.25 mm/0.4 μm, He, 3. K/min, 220. C @ 30. min; Tstart: 60. C
CapillaryZB-Wax1338.N/A30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryZB-Wax1339.N/A30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryZB-Wax1339.Wu, Krings, et al., 200530. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 10. min
CapillaryRTX-Wax1385.Galindo-Cuspinera, Lubran, et al., 200260. m/0.25 mm/0.5 μm, He, 40. C @ 5. min, 5. K/min, 180. C @ 20. min
CapillaryDB-Wax1390.Lee and Shibamoto, 200030. m/0.25 mm/0.25 μm, He, 3. K/min, 180. C @ 40. min; Tstart: 50. C
CapillaryDB-Wax1359.Umano, Hagi, et al., 200060. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C
CapillaryDB-Wax1376.Iwatsuki, Mizota, et al., 19994. K/min; Column length: 30. m; Column diameter: 0.53 mm; Tstart: 60. C; Tend: 210. C
CapillaryDB-Wax1380.Iwatsuki, Mizota, et al., 19994. K/min; Column length: 30. m; Column diameter: 0.53 mm; Tstart: 60. C; Tend: 210. C
CapillaryDB-Wax1358.Umano, Nakahara, et al., 199960. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C
CapillarySupelcowax-101396.Campeanu, Burcea, et al., 199860. m/0.32 mm/0.5 μm, H2, 35. C @ 5. min, 5. K/min, 250. C @ 20. min
CapillaryCarbowax 20M1340.Mihara, Tateba, et al., 1988N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1343.Mihara, Tateba, et al., 1988N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryFFAP1345.Vernin, Metzger, et al., 1988He, 60. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tend: 240. C
CapillaryCarbowax 20M1340.Mihara, Tateba, et al., 1987N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1343.Mihara, Tateba, et al., 1987N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1358.Nykanen, 198640. C @ 5. min, 2. K/min; Column length: 25. m; Column diameter: 0.30 mm; Tend: 220. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1339.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax1372.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryStabilwax1360.Chinnici, Guerrero, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: 35 0C 3 0C/min -> 100 0C 5 0C/min -> 240 0C (10 min)
Capillary 1366.Bruce, Cork, et al., 2002, 2Program: not specified
Capillary 1369.Bruce, Cork, et al., 2002, 2Program: not specified
CapillaryCarbowax 20M1316.Ramsey and Flanagan, 1982Program: not specified

References

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

Stewart, 2004
Stewart, J.J.P., Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation, J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6 . [all data]

Vilcu, Perisanu, et al., 1975
Vilcu, R.; Perisanu, S.; Ciocazanu, I., Heats of formation in the ideal gas state of some substances containing carbon, hydrogen and oxygen, Conf. Int. Thermodyn. Chim. C.R. 4th, 1975, 1, 105-112. [all data]

Vilcu and Perisanu, 1979
Vilcu, R.; Perisanu, S., The standard enthalpies of formation of some C, H, O containing compounds, Rev. Roum. Chim., 1979, 24, 237-243. [all data]

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]

Anonymous, 1958
Anonymous, X., Am. Pet. Inst. Res. Proj. 50, 1958, Unpublished, 1958. [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]

Fuge, Bowden, et al., 1952
Fuge, E.T.J.; Bowden, S.T.; Jones, W.J., Some Physical Properties of Diacetone Alcohol, Mesityl Oxide and Methyl Isobutyl Ketone, J. Phys. Chem., 1952, 56, 8, 1013-1016, https://doi.org/10.1021/j150500a022 . [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]

Davis and Burrows, 1936
Davis, G.L.; Burrows, G.H., Equilibrium and free energy relationships in the system acetone-diacetone alcohol, J. Am. Chem. Soc., 1936, 58, 311-312. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Shigorin, Filyugina, et al., 1967
Shigorin, D.N.; Filyugina, A.D.; Potapov, V.K., Role of intramolecular hydrogen bonding in the ionisation and dissociation of compounds, Zh. Fiz. Khim., 1967, 41, 2336, In original 1255. [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]

Takeoka, Perrino, et al., 1996
Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 1996, 44, 3, 654-660, https://doi.org/10.1021/jf950430m . [all data]

Jantan, Ali, et al., 1995
Jantan, I.; Ali, N.A.M.; Ahmad, A.S.; Ahmad, A.R., Constituents of the essential oil of Leptospermum javanicum blume from peninsular Malaysia, Flavour Fragr. J., 1995, 10, 4, 255-258, https://doi.org/10.1002/ffj.2730100406 . [all data]

Greenberg, 1981
Greenberg, M.J., Characterization of poultry byproduct meal flavor volatiles, J. Agric. Food Chem., 1981, 29, 4, 831-834, https://doi.org/10.1021/jf00106a038 . [all data]

Bruce, Cork, et al., 2002
Bruce, T.J.; Cork, A.C.; Hall, D.R.; Dunkelblum, E., Laboratory and field evaluation of floral odours from African marigold, Tagetes erecta, and sweet pea, Lathyrus odoratus, as kairomones for the cotton bollworm Helicoverpa armigera, 2002, retrieved from http://phero.net/iobc/samos/bulletin/bruce.pdf. [all data]

Osorio, Alarcon, et al., 2006
Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. P.), J. Agric. Food Chem., 2006, 54, 2, 509-516, https://doi.org/10.1021/jf052098c . [all data]

Wu, Zorn, et al., 2005
Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 2005, 53, 11, 4524-4528, https://doi.org/10.1021/jf0478511 . [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]

Brat, Brillouet, et al., 2000
Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Ollé, D., Free volatile components of passion fruit puree obtained by flash vacuum-expansion, J. Agric. Food Chem., 2000, 48, 12, 6210-6214, https://doi.org/10.1021/jf000645i . [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]

Maignial, Pibarot, et al., 1992
Maignial, L.; Pibarot, P.; Bonetti, G.; Chaintreau, A.; Marion, J.P., Simultaneous distillation-extraction under static vacuum: isolation of volatile compounds at room temperature, J. Chromatogr., 1992, 606, 1, 87-94, https://doi.org/10.1016/0021-9673(92)85260-Z . [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]

Shimoda, Shigematsu, et al., 1995
Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 1995, 43, 6, 1616-1620, https://doi.org/10.1021/jf00054a037 . [all data]

Shimoda, Shigematsu, et al., 1995, 2
Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of volatile compounds among different grades of green tea and their relations to odor attributes, J. Agric. Food Chem., 1995, 43, 6, 1621-1625, https://doi.org/10.1021/jf00054a038 . [all data]

Nawrath, Mgode, et al., 2012
Nawrath, T.; Mgode, G.F.; Weetjens, B.; Kaufmann, S.H.E.; Schulz, S., The volatiles of pathogenic and nonpathogenic mycobacteria aand related bacteria, Beilstein J. Org. Chem., 2012, 8, 290-297, https://doi.org/10.3762/bjoc.8.31 . [all data]

Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D., Volatile constituents of the giant pufball mushroom (Calvatia gigantea), Leffingwell Rep., 2011, 4, 1-17. [all data]

Chalchat, Figueredo, et al., 2010
Chalchat, J.-C.; Figueredo, G.; Ozcan, M.M.; Unver, A., Effect of hydrodistillation and microwave distillation extraction methods on chemical composition of essential oil of pickling herb and myrtle plants, South Western J. of Agriculture, 2010, 1, 2, 133-141. [all data]

Lazarevic, Radulovic, et al., 2010
Lazarevic, J.; Radulovic, N.; Palic, R.; Zlatkovic, B., Chemical Analusis of volatile constituents of Berula erecta (Hudson) Coville subsp. erecta (Apiaceae) from Serbia, J. Essential Oil. Res., 2010, 22, 3, 153-156, https://doi.org/10.1080/10412905.2010.9700290 . [all data]

Radulovic, Blagojevic, et al., 2010
Radulovic, N.; Blagojevic, P.; Palic, R., Comparative study of the leaf volatiles of Arctostaphylos uva-ursi (L.) Spreng. and Vaccinium vitis-idaea L. (Ericaceae), Molecules, 2010, 15, 9, 6168-6185, https://doi.org/10.3390/molecules15096168 . [all data]

Cho, Abd El-Aty, et al., 2007
Cho, S.-K.; Abd El-Aty, A.M.; Choi, J.-H.; Kim, M.R.; Shim, J.H., Optimized conditions for the extraction of secondary volatile metabolites in Angelica roots by accelerated solvent extraction, J. Pharm. Biomed. Anal., 2007, 44, 5, 1154-1158, https://doi.org/10.1016/j.jpba.2007.03.011 . [all data]

Morteza-Semnani, Akbarzadeh, et al., 2006
Morteza-Semnani, K.; Akbarzadeh, M.; Changizi, S., Essential oils composition of Stachys byzantina, S. inflata, S. lavandulifolia and S. laxa from Iran, Flavour Fragr. J., 2006, 21, 2, 300-303, https://doi.org/10.1002/ffj.1594 . [all data]

Morteza-Semnani, Akbarzadeh, et al., 2005
Morteza-Semnani, K.; Akbarzadeh, M.; Rostami, B., The essential oil composition of Teucrium chamaedrys L. from Iran, Flavour Fragr. J., 2005, 20, 5, 544-546, https://doi.org/10.1002/ffj.1479 . [all data]

Morteza-Semnani and Saeedi, 2005
Morteza-Semnani, K.; Saeedi, M., The essential oil composition of Phlomis bruguieri Desf. from Iran, Flavour Fragr. J., 2005, 20, 3, 344-346, https://doi.org/10.1002/ffj.1459 . [all data]

Health Safety Executive, 2000
Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]

Tellez, Canel, et al., 1999
Tellez, M.R.; Canel, C.; Rimando, A.M.; Duke, S.O., Differential accumulation of isoprenoids in glanded and glandless Artemisia annua L, Phytochemistry, 1999, 52, 6, 1035-1040, https://doi.org/10.1016/S0031-9422(99)00308-8 . [all data]

Tai and Ho, 1998
Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 1998, 46, 6, 2260-2265, https://doi.org/10.1021/jf971111t . [all data]

Yang and Sugisawa, 1990
Yang, R.; Sugisawa, H., Citrus Suachi Hort. ex Shirai. Volatile components in Sudachi (Citrus Sudachi Hort. ex Shirai) juice, Nippon Shokuhin Kogyo Gakkaishi, 1990, 37, 12, 946-952, https://doi.org/10.3136/nskkk1962.37.12_946 . [all data]

Kurashov, Mitrukova, et al., 2014
Kurashov, E.A.; Mitrukova, G.G.; Krylova, Yu.V., Variations in the component composition of essential oil of Ceratophyllum demersum (Ceratophyllaceae) during vegetation (in press), Plant Resources (Rastitel'nye Resursy), 2014, 1, 000-000. [all data]

VOC BinBase, 2012
VOC BinBase, The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]

Skogerson, Wohlgemuth, et al., 2011
Skogerson, K.; Wohlgemuth, G.; Fiehn, O., VocBinNase, 2011, retrieved from http://fiehnlab.ucdavis.edu/projects//VocBinBase. [all data]

Delort and Jaquier, 2009
Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 2009, 24, 3, 123-132, https://doi.org/10.1002/ffj.1922 . [all data]

da Fonseca, Bizerra, et al., 2009
da Fonseca, A.M.; Bizerra, A.M.C.; de Souza, J.S.N.; Monte, F.J.Q.; de Oliveira M.C.F.; de Mattos, M.C.; Cordell, G.A.; Braz-Filho, R.; Lemos, T.L.G., Constituents and antioxidant activity of two varieties of coconut water (Cocos nucifera L.), Braz. J. Pharmacognosy, 2009, 19, 1B, 193-198. [all data]

Ventanas, Estevez, et al., 2008
Ventanas, S.; Estevez, M.; Andres, A.I.; Ruiz, J., Analysis of volatile compounds of Iberian dry-cured loins with different intramuscular fat contents using SPME-DED, Meat Sci., 2008, 79, 1, 172-180, https://doi.org/10.1016/j.meatsci.2007.08.011 . [all data]

Watanabe, Ueda, et al., 2008
Watanabe, A.; Ueda, Y.; Higuchi, M.; Shiba, N., Analysis of volatile compounds in beef fat by dinamic-headspace solid phase microextraction combined with gas chromatography - mass spectrometry, J. Food Sci., 2008, 73, 5, 420-425, https://doi.org/10.1111/j.1750-3841.2008.00764.x . [all data]

Bruce, Cork, et al., 2002, 2
Bruce, T.J.; Cork, A.; Hall, D.R.; Dunkelblum, E., Laboratory and field evaluation of floral odours from African marigold, Tagetes erecta, and sweet pea, Lathyrus odoratus, as kairomones for the cotton bollworm Helicoverpa armigera, IOBC wprs Bull., 2002, 25, 1-9. [all data]

Timón, Ventanas, et al., 1998
Timón, M.L.; Ventanas, J.; Martín, L.; Tejeda, J.F.; García, C., Volatile compounds in supercritical carbon dioxide extracts of Iberian ham, J. Agric. Food Chem., 1998, 46, 12, 5143-5150, https://doi.org/10.1021/jf980652v . [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]

Ciccioli, Cecinato, et al., 1994
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, 1994, 549-568. [all data]

Ciccioli, Brancaleoni, et al., 1993
Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 1993, 643, 1-2, 55-69, https://doi.org/10.1016/0021-9673(93)80541-F . [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

Kurose and Yatagai, 2005
Kurose, K.; Yatagai, M., Components of the essential oils of Azadirachta indica A. Juss, Azadirachta siamensis Velton, and Azadirachta excelsa (Jack) Jacobs and their comparison, J. Wood Sci., 2005, 51, 2, 185-188, https://doi.org/10.1007/s10086-004-0640-4 . [all data]

Wu, Krings, et al., 2005
Wu, S.; Krings, U.; Zorn, H.; Berger, R.G., Volatile compounds from the fruiting bodies of beefsteak fungus Fistulina hepatica (Schaeffer: Fr.) Fr., Food Chem., 2005, 92, 2, 221-226, https://doi.org/10.1016/j.foodchem.2004.07.013 . [all data]

Galindo-Cuspinera, Lubran, et al., 2002
Galindo-Cuspinera, V.; Lubran, M.B.; Rankin, S.A., Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts, J. Agric. Food Chem., 2002, 50, 7, 2010-2015, https://doi.org/10.1021/jf011325h . [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]

Umano, Hagi, et al., 2000
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 2000, 48, 8, 3463-3469, https://doi.org/10.1021/jf0001738 . [all data]

Iwatsuki, Mizota, et al., 1999
Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M., Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis, Nippon Shokuhin Kagaku Kogaku Kaishi, 1999, 46, 9, 587-597, https://doi.org/10.3136/nskkk.46.587 . [all data]

Umano, Nakahara, et al., 1999
Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T., Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger, J. Agric. Food Chem., 1999, 47, 9, 3702-3705, https://doi.org/10.1021/jf990116i . [all data]

Campeanu, Burcea, et al., 1998
Campeanu, G.; Burcea, M.; Doneanu, C.; Namolosanu, I.; Visan, L., GC/MS characterization of the volatiles isolated from the wines obtained from the indigenous cultivar Feteasca Regala, Analusis, 1998, 26, 2, 93-97, https://doi.org/10.1051/analusis:1998117 . [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]

Vernin, Metzger, et al., 1988
Vernin, G.; Metzger, J.; Obretenov, T.; Suon, K.-N.; Fraisse, D., GC/MS (EI,PCI,SIM)-data bank analysis of volatile compounds arising from thermal degradation of glucose-valine amadori intermediates 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, 999-1028. [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]

Nykanen, 1986
Nykanen, I., High Resolution Gas Chromatographic - Mass Spectrometric determination of the Flavour Composition of Wild Majoram (Origanum vulgare L.) Cultivated in Finland, Z. Lebensm Unters Forsch, 1986, 183, 4, 267-272, https://doi.org/10.1007/BF01087742 . [all data]

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]

Chinnici, Guerrero, et al., 2009
Chinnici, F.; Guerrero, E.D.; Sonni, F.; Natali, N.; Marin, R.N.; Riponi, C., Gas chromatography - mass spectrometry (GC-MS) characterization of volatile compounds in quality vinegars with protected Europian geographical indication, J. Agric. Food Chem., 2009, 57, 11, 4784-4792, https://doi.org/10.1021/jf804005w . [all data]


Notes

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