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2-Butanone, 3-methyl-

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Gas phase thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-62.76 ± 0.21kcal/molCcbHarrop, Head, et al., 1970ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
33.360358.15Hales J.L., 1967GT
35.091383.15
36.869408.15
38.540433.15
39.859453.15
41.130473.15

Condensed phase thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid-71.58 ± 0.21kcal/molCcbHarrop, Head, et al., 1970ALS
Quantity Value Units Method Reference Comment
Deltacliquid-740.3 ± 0.2kcal/molCcbHarrop, Head, et al., 1970Corresponding «DELTA»fliquid = -71.575 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid64.17cal/mol*KN/AAndon, Counsell, et al., 1968DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
43.02298.15Harrop, Head, et al., 1970DH
43.00298.15Andon, Counsell, et al., 1968T = 10 to 320 K.; DH

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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil367. ± 2.KAVGN/AAverage of 40 out of 41 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus178.75KN/AMears, Fookson, et al., 1950Uncertainty assigned by TRC = 0.4 K; TRC
Tfus181.15KN/ATimmermans and Mattaar, 1921Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
Ttriple180.01KN/AAndon, Counsell, et al., 1968, 2Uncertainty assigned by TRC = 0.06 K; TRC
Quantity Value Units Method Reference Comment
Tc553.1KN/AQuadri and Kudchadker, 1991Uncertainty assigned by TRC = 0.4 K; TRC
Tc553.4KN/AMajer and Svoboda, 1985 
Tc553.4KN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.83 K; TRC
Quantity Value Units Method Reference Comment
Pc37.50atmN/AQuadri and Kudchadker, 1991Uncertainty assigned by TRC = 0.20 atm; TRC
Pc38.00atmN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.477 atm; TRC
Quantity Value Units Method Reference Comment
rhoc3.23mol/lN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.29 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap8.812kcal/molN/AMajer and Svoboda, 1985 
Deltavap8.798kcal/molVUchytilova, Majer, et al., 1983ALS
Deltavap8.80kcal/molCUchytilova, Majer, et al., 1983AC
Deltavap8.82kcal/molN/AAmbrose, Ellender, et al., 1975AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.732367.4N/AMajer and Svoboda, 1985 
8.48326.AStephenson and Malanowski, 1987Based on data from 311. - 369. K.; AC
8.08378.AStephenson and Malanowski, 1987Based on data from 363. - 415. K.; AC
7.79420.AStephenson and Malanowski, 1987Based on data from 405. - 500. K.; AC
8.37343.AStephenson and Malanowski, 1987Based on data from 328. - 377. K. See also Ambrose, Ellender, et al., 1975.; AC
8.37 ± 0.02327.CHales, Lees, et al., 1967AC
8.08 ± 0.02346.CHales, Lees, et al., 1967AC
7.72 ± 0.02367.CHales, Lees, et al., 1967AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
298. - 368.12.880.2911553.4Majer and Svoboda, 1985 

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
253.3 - 362.15.619881806.925-40.618Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.233180.01Andon, Counsell, et al., 1968DH
2.23180.Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
12.40180.01Andon, Counsell, et al., 1968DH

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

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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:
B - John E. Bartmess
ALS - 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

C5H9O- + Hydrogen cation = 2-Butanone, 3-methyl-

By formula: C5H9O- + H+ = C5H10O

Quantity Value Units Method Reference Comment
Deltar369.3 ± 2.7kcal/molG+TSChyall, Brickhouse, et al., 1994gas phase; By equilibration, more substituted site is less acidic than Me by 2.3 kcal/mol; B
Quantity Value Units Method Reference Comment
Deltar362.8 ± 2.5kcal/molIMREChyall, Brickhouse, et al., 1994gas phase; By equilibration, more substituted site is less acidic than Me by 2.3 kcal/mol; B

C5H9O- + Hydrogen cation = 2-Butanone, 3-methyl-

By formula: C5H9O- + H+ = C5H10O

Quantity Value Units Method Reference Comment
Deltar367.3 ± 2.2kcal/molG+TSCumming and Kebarle, 1978gas phase; Structure assignment revised to less-substituted site: Chyall, Brickhouse, et al., 1994; B
Quantity Value Units Method Reference Comment
Deltar360.5 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; Structure assignment revised to less-substituted site: Chyall, Brickhouse, et al., 1994; B

(CAS Reg. No. 60375-60-2 bullet 42949672952-Butanone, 3-methyl-) + 2-Butanone, 3-methyl- = CAS Reg. No. 60375-60-2

By formula: (CAS Reg. No. 60375-60-2 bullet 4294967295C5H10O) + C5H10O = CAS Reg. No. 60375-60-2

Quantity Value Units Method Reference Comment
Deltar40.3 ± 2.1kcal/molN/AHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Deltar40.2 ± 2.9kcal/molTherBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B

2,2-Dimethoxy-3-methylbutane + Water = 2-Butanone, 3-methyl- + 2Methyl Alcohol

By formula: C7H16O2 + H2O = C5H10O + 2CH4O

Quantity Value Units Method Reference Comment
Deltar4.86 ± 0.01kcal/molCmWiberg and Squires, 1979liquid phase; Heat of hydrolysis; ALS

2-Butanol, 3-methyl- = Hydrogen + 2-Butanone, 3-methyl-

By formula: C5H12O = H2 + C5H10O

Quantity Value Units Method Reference Comment
Deltar12.9 ± 0.38kcal/molEqkConnett, 1970gas phase; ALS

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C5H10O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.31 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)199.9kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity192.3kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.298 ± 0.005PEHernandez, Masclet, et al., 1977LLK
9.30 ± 0.01PEMouvier and Hernandez, 1975LLK
9.30 ± 0.04EIMouvier and Hernandez, 1975LLK
9.36PETam, Yee, et al., 1974LLK
9.30 ± 0.01PECocksey, Eland, et al., 1971LLK
9.30 ± 0.02PIMurad and Inghram, 1964RDSH
9.32 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H3O+10.68?EIMouvier and Hernandez, 1975LLK
C2H3O+10.4iso-C3H7PIMurad and Inghram, 1964RDSH
C4H7O+9.9?EIMouvier and Hernandez, 1975LLK
C4H7O+9.94CH3PIMurad and Inghram, 1964RDSH

De-protonation reactions

C5H9O- + Hydrogen cation = 2-Butanone, 3-methyl-

By formula: C5H9O- + H+ = C5H10O

Quantity Value Units Method Reference Comment
Deltar369.3 ± 2.7kcal/molG+TSChyall, Brickhouse, et al., 1994gas phase; By equilibration, more substituted site is less acidic than Me by 2.3 kcal/mol; B
Quantity Value Units Method Reference Comment
Deltar362.8 ± 2.5kcal/molIMREChyall, Brickhouse, et al., 1994gas phase; By equilibration, more substituted site is less acidic than Me by 2.3 kcal/mol; B

C5H9O- + Hydrogen cation = 2-Butanone, 3-methyl-

By formula: C5H9O- + H+ = C5H10O

Quantity Value Units Method Reference Comment
Deltar367.3 ± 2.2kcal/molG+TSCumming and Kebarle, 1978gas phase; Structure assignment revised to less-substituted site: Chyall, Brickhouse, et al., 1994; B
Quantity Value Units Method Reference Comment
Deltar360.5 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; Structure assignment revised to less-substituted site: Chyall, Brickhouse, et al., 1994; B

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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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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 D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY
NIST MS number 61712

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.


UV/Visible 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Rogers, 1947
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 57
Instrument Beckman spectrophotometer
Melting point -92
Boiling point 94.3

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), UV/Visible spectrum, NIST Free Links, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-1333.640.9Hu, Lu, et al., 2006 
CapillaryHP-1110.642.78Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-130.639.36Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-150.639.89Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-170.640.49Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-190.641.53Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-1110.643.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-150.640.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-170.640.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-190.642.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
PackedSE-30100.646.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedApiezon L130.627.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101650.Ohnishi and Shibamoto, 19842. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tstart: 80. C; Tend: 200. C

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax110.965.0Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax50.949.4Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax70.954.4Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax90.959.6Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m

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

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Column type Active phase I Reference Comment
CapillaryPetrocol DH647.2Censullo, Jones, et al., 200350. m/0.25 mm/0.5 «mu»m, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillaryDB-1636.Kim, 200160. m/0.32 mm/1. «mu»m, He, 40. C @ 5. min, 2. K/min; Tend: 220. C

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

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Column type Active phase I Reference Comment
CapillaryBPX-5673.Owens J.D., Allagheny N., et al., 199750. m/0.32 mm/0.5 «mu»m, He; Program: OC => 60C/min => 60C(5min) => 4C/min => 250C(20min)

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

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Column type Active phase I Reference Comment
CapillaryCarbowax943.2Censullo, Jones, et al., 200360. m/0.25 mm/0.5 «mu»m, He, 50. C @ 10. min, 5. K/min, 250. C @ 10. min
CapillaryDB-Wax929.Shimoda, Peralta, et al., 199660. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 50. C; Tend: 230. C
CapillaryDB-Wax936.Shimoda, Shiratsuchi, et al., 199660. m/0.25 mm/0.25 «mu»m, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C
CapillarySupelcowax-10929.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 «mu»m, 40. C @ 5. min, 2. K/min, 175. C @ 20. min
CapillarySupelcowax-10929.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 «mu»m, 40. C @ 5. min, 2. K/min, 175. C @ 20. min

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax918.Radovic, Careri, et al., 200130. m/0.25 mm/0.25 «mu»m; Program: 30C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min)

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-160.640.Amboni, Junkes, et al., 2002 
PackedApieson L120.625.Kurdina, Markovich, et al., 1969not specified, not specified

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101641.Zenkevich, Eliseenkov, et al., 201125. m/0.20 mm/0.25 «mu»m, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C
CapillarySPB-5657.Sivadier, Ratel, et al., 200960. m/0.32 mm/1.00 «mu»m, 40. C @ 5. min, 3. K/min, 230. C @ 10. min
CapillaryHP-5666.1Leffingwell and Alford, 200560. m/0.32 mm/0.25 «mu»m, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min
CapillaryRSL-200628.Ngassoum, Jirovetz, et al., 200130. m/0.32 mm/0.25 «mu»m, H2, 40. C @ 5. min, 6. K/min, 280. C @ 5. min
CapillaryDB-1638.Chen and Ho, 199960. m/0.32 mm/1. «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 260. C
CapillaryDB-1659.Lu, Yu, et al., 199760. m/0.32 mm/1. «mu»m, He, 40. C @ 2. min, 2. K/min, 280. C @ 40. min
CapillaryHP-5654.Larsen and Frisvad, 199535. C @ 2. min, 6. K/min; Tend: 200. C
CapillaryOV-101628.Misharina, Golovnya, et al., 199150. m/0.32 mm/0.5 «mu»m, He, 4. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-1639.Habu, Flath, et al., 19853. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C
CapillaryOV-101637.del Rosario, de Lumen, et al., 1984He, 0. C @ 1. min, 3. K/min; Column length: 50. m; Column diameter: 0.31 mm; Tend: 225. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5658.Rotsatschakul, Visesanguan, et al., 200960. m/0.25 mm/0.25 «mu»m, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min)
CapillaryMethyl Silicone641.Feng and Mu, 2007Program: not specified
CapillaryHP-5653.Thierry, Maillard, et al., 200560. m/0.32 mm/1. «mu»m; Program: not specified
CapillaryHP-1640.Junkes, Amboni, et al., 2004Program: not specified
CapillaryPolydimethyl siloxane640.Junkes, Castanho, et al., 2003Program: not specified
CapillaryMethyl Silicone641.Estrada and Gutierrez, 1999Program: not specified
CapillarySPB-1642.Flanagan, Streete, et al., 199760. m/0.53 mm/5. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryPolydimethyl siloxanes641.Zenkevich and Chupalov, 1996Program: not specified
CapillaryDB-1635.Ciccioli, Cecinato, et al., 199460. m/0.32 mm/0.25 «mu»m; Program: not specified
CapillaryDB-1636.Ciccioli, Brancaleoni, et al., 199360. m/0.32 mm/0.25 «mu»m; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min
CapillarySPB-1642.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1650.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: not specified
CapillarySE-30647.P'yanova, Zvereva, et al., 1987Column length: 25. m; Column diameter: 0.25 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.651.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1650.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax929.Choi, 200460. m/0.25 mm/0.25 «mu»m, N2, 70. C @ 2. min, 2. K/min, 230. C @ 20. min
CapillaryDB-Wax925.Tanaka, Yamauchi, et al., 200330. m/0.25 mm/0.25 «mu»m, 30. C @ 1. min, 4. K/min; Tend: 250. C
CapillaryDB-Wax927.Tanaka, Yamauchi, et al., 200330. m/0.25 mm/0.25 «mu»m, 30. C @ 1. min, 4. K/min; Tend: 250. C
CapillarySupelcowax-10989.Girard and Durance, 200060. m/0.25 mm/0.25 «mu»m, He, 35. C @ 10. min, 4. K/min; Tend: 200. C
CapillaryCP-Wax 52CB956.Hwan and Chou, 199950. m/0.32 mm/0.22 «mu»m, H2, 60. C @ 4. min, 2. K/min, 190. C @ 21. min

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySOLGel-Wax929.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 «mu»m, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
CapillarySOLGel-Wax929.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryDB-Wax970.Gyawalia, Seo, et al., 200660. m/0.2 mm/0.25 «mu»m, He; Program: 40C(3min) => 2C/min => 150C => 4C/min => 220C(20min) => 5C/min => 230C
CapillaryInnowax949.Junkes, Amboni, et al., 2004Program: not specified
CapillaryCarbowax 20M936.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), UV/Visible spectrum, Gas Chromatography, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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Hales J.L., 1967
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Rogers, 1947
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Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [all data]

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

Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922 . [all data]

Kim, 2001
Kim, J.S., Einfluss der Temperatur beim Rösten von Sesam auf Aroma und antioxidative Eigenschaften des Öls, PhD Thesis, Technischen Universität Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151. [all data]

Owens J.D., Allagheny N., et al., 1997
Owens J.D.; Allagheny N.; Kipping G.; Ames J.M., Formation of volatile compounds during Bacillus subtilis fermentation of soya beans, J. Sci. Food Agric., 1997, 74, 1, 132-140, https://doi.org/10.1002/(SICI)1097-0010(199705)74:1<132::AID-JSFA779>3.0.CO;2-8 . [all data]

Shimoda, Peralta, et al., 1996
Shimoda, M.; Peralta, R.R.; Osajima, Y., Headspace gas analysis of fish sauce, J. Agric. Food Chem., 1996, 44, 11, 3601-3605, https://doi.org/10.1021/jf960345u . [all data]

Shimoda, Shiratsuchi, et al., 1996
Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 1996, 44, 12, 3909-3912, https://doi.org/10.1021/jf960115f . [all data]

Tanchotikul and Hsieh, 1989
Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 1989, 54, 6, 1515-1520, https://doi.org/10.1111/j.1365-2621.1989.tb05149.x . [all data]

Radovic, Careri, et al., 2001
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Amboni, Junkes, et al., 2002
Amboni, R.D.DeM.C.; Junkes, B. daS.; Yunes, R.A.; Heinzen, V.E.F., Quantitative structure-property relationships study of chromatographic retention indices and normal boiling points for oxo compounds using the semi-empirical topological method, J. Mol. Struct. (Theochem), 2002, 586, 1-3, 71-80, https://doi.org/10.1016/S0166-1280(02)00062-3 . [all data]

Kurdina, Markovich, et al., 1969
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Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Zhakovskaya, Z.A.; Khoroshko, L.O., Gas chromatographic identification of chlorination products of aliphatic ketones, J. Chromatogr., 2011, 1218, 21, 3291-3299, https://doi.org/10.1016/j.chroma.2010.12.056 . [all data]

Sivadier, Ratel, et al., 2009
Sivadier, G.; Ratel, J.; Engel, E., Latency and persistence of diet volatile biomarkers in lamb fats, J. Agric. Food Chem., 2009, 57, 2, 645-652, https://doi.org/10.1021/jf802467q . [all data]

Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]

Ngassoum, Jirovetz, et al., 2001
Ngassoum, M.B.; Jirovetz, L.; Buchbauer, G., SPME/GC/MS analysis of headspace aroma compounds of the Cameroonian fruit Tetrapleura tetraptera (Thonn.) Taub., Eur. Food Res. Technol., 2001, 213, 1, 18-21, https://doi.org/10.1007/s002170100330 . [all data]

Chen and Ho, 1999
Chen, J.; Ho, C.-T., Comparison of volatile generation in serine/threonine/glutamine-ribose/glucose/fructose model systems, J. Agric. Food Chem., 1999, 47, 2, 643-647, https://doi.org/10.1021/jf980771a . [all data]

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Lu, G.; Yu, T.-H.; Ho, C.-T., Generation of flavor compounds by the reaction of 2-deoxyglucose with selected amino acids, J. Agric. Food Chem., 1997, 45, 1, 233-236, https://doi.org/10.1021/jf960609c . [all data]

Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 1995, 99, 10, 1153-1166, https://doi.org/10.1016/S0953-7562(09)80271-2 . [all data]

Misharina, Golovnya, et al., 1991
Misharina, T.A.; Golovnya, R.V.; Charnomskii, V.V., Volatile components of boiled shrimp funchalia woodwardi and crab geryon maritae, Zh. Anal. Khim., 1991, 46, 1421-1429. [all data]

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

del Rosario, de Lumen, et al., 1984
del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R., Comparison of headspace volatiles from winged beans and soybeans, J. Agric. Food Chem., 1984, 32, 5, 1011-1015, https://doi.org/10.1021/jf00125a015 . [all data]

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Feng and Mu, 2007
Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 2007, 24, 2, 161-168. [all data]

Thierry, Maillard, et al., 2005
Thierry, A.; Maillard, M.-B.; Bonnarme, P.; Roussel, E., The addition of Propionibacterium freudenreichii to raclette cheese induces biochemical changes and enhances flavor development, J. Agric. Food Chem., 2005, 53, 10, 4157-4165, https://doi.org/10.1021/jf0481195 . [all data]

Junkes, Amboni, et al., 2004
Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F., Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity, J. Braz. Chem. Soc., 2004, 15, 2, 183-189, https://doi.org/10.1590/S0103-50532004000200005 . [all data]

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

Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0 . [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]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [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]

P'yanova, Zvereva, et al., 1987
P'yanova, V.P.; Zvereva, M.N.; Tsypysheva, LG.; Portnova, T.V.; Kruglov, E.A., Investigating the products of thiophane synthesis, Abstr. IX All-Union Conference on Gas Chromatography, Kuibyshev State University, Kuibyshev, 1987, 308. [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]

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]

Choi, 2004
Choi, H.-S., Aroma evaluation of an aquatic herb, changpo (Acorus calamus Var. angustatus Bess), by AEDA and SPME, J. Agric. Food Chem., 2004, 52, 26, 8099-8104, https://doi.org/10.1021/jf040239p . [all data]

Tanaka, Yamauchi, et al., 2003
Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K., Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography, Nippon Shokuhin Kagaku Kogaku Kaishi, 2003, 50, 6, 278-285, https://doi.org/10.3136/nskkk.50.278 . [all data]

Girard and Durance, 2000
Girard, B.; Durance, T., Headspace volatiles of sockeye and pink salmon as affected by retort process, Food Chem. Toxicol., 2000, 65, 1, 34-39. [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]

Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F., Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS), J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x . [all data]

Gyawalia, Seo, et al., 2006
Gyawalia, R.; Seo, H.-Y.; Lee, H.-J.; Song, H.-P.; Kim, D.-H.; Byun, M.-W.; Kim, K.-S., Effect of «gamma»-irradiation on volatile compounds of dried Welsh onion (Allium fistulosum L.), Radiat. Phys. Chem., 2006, 75, 2, 322-328, https://doi.org/10.1016/j.radphyschem.2005.07.001 . [all data]


Notes

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), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References