Benzonitrile

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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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas219.0kJ/molN/ALebedev, Bykova, et al., 1985Value computed using ΔfHliquid° value of 163.2±1.5 kj/mol from Lebedev, Bykova, et al., 1985 and ΔvapH° value of 55.8 kj/mol from Evans and Skinner, 1959.; DRB
Δfgas219.kJ/molCcbEvans and Skinner, 1959ALS

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
Δfliquid163.2 ± 1.5kJ/molCcbLebedev, Bykova, et al., 1985see Lebedev, Bykova, et al., 1984; ALS
Δfliquid163.2 ± 1.5kJ/molCcbEvans and Skinner, 1959ALS
Quantity Value Units Method Reference Comment
Δcliquid-3632.3 ± 1.5kJ/molCcbLebedev, Bykova, et al., 1985see Lebedev, Bykova, et al., 1984; ALS
Δcliquid-3632.3kJ/molCcbEvans and Skinner, 1959ALS
Quantity Value Units Method Reference Comment
liquid209.1J/mol*KN/ALebedev, Bykova, et al., 1985, 2DH
liquid209.1J/mol*KN/ALebedev, Bykova, et al., 1984, 2DH
liquid209.1J/mol*KN/ABykova, Lebedev, et al., 1983DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
161.1298.15Mirzaliev, Shakhuradov, et al., 1987T = 273 to 453 K. Unsmoothed experimental datum given as 1.496 kJ/kg*K at 293 K. Cp(liq) = 1.2396 + 8.7x10-5T/K + 3.3333x10-6T2/K2 kJ/kg*K (273 to 453 K).; DH
166.24298.15Lainez, Rodrigo, et al., 1985DH
165.2298.15Lebedev, Bykova, et al., 1985, 2T = 5 to 330 K.; DH
166.52298.15Tanaka, Nakamichi, et al., 1985DH
165.2298.15Lebedev, Bykova, et al., 1984, 2T = 25 to 330 K.; DH
165.2298.15Bykova, Lebedev, et al., 1983T = 5 to 330 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
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil464. ± 1.KAVGN/AAverage of 14 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus263. ± 20.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple260.33KN/ALebedev, Bykova, et al., 1985, 2Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple260.33KN/ALebedev, Bykova, et al., 1984, 3Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple260.33KN/ABykova, Lebedev, et al., 1983, 2Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc701. ± 4.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Pc42.15barN/ASteele, Chirico, et al., 1994Uncertainty assigned by TRC = 0.04 bar; TRC
Pc42.20barN/AGuye and Mallet, 1902Uncertainty assigned by TRC = 1.0132 bar; TRC
Pc42.1512barN/AGuye and Mallet, 1902, 2Uncertainty assigned by TRC = 1.5199 bar; TRC
Pc42.1512barN/AGuye and Mallet, 1902, 2Uncertainty assigned by TRC = 1.5199 bar; TRC
Quantity Value Units Method Reference Comment
ρc3.037mol/lN/ASteele, Chirico, et al., 1994Uncertainty assigned by TRC = 0.03 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap55.48kJ/molVEvans and Skinner, 1959ALS
Δvap55.8kJ/molN/AEvans and Skinner, 1959DRB

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
342.0.013Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
49.1316.AStephenson and Malanowski, 1987Based on data from 301. to 464. K. See also Stull, 1947.; 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
301.4 to 463.84.854012110.572-28.331Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
10.980260.33Lebedev, Bykova, et al., 1985, 2DH
10.980260.332Lebedev, Bykova, et al., 1984, 2DH
10.980260.33Bykova, Lebedev, et al., 1983DH
10.98260.3Lebedev, Bykova, et al., 1985AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
42.16260.33Lebedev, Bykova, et al., 1985, 2DH
42.16260.332Lebedev, Bykova, et al., 1984, 2DH
42.16260.33Bykova, Lebedev, et al., 1983DH

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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

Bromine anion + Benzonitrile = (Bromine anion • Benzonitrile)

By formula: Br- + C7H5N = (Br- • C7H5N)

Quantity Value Units Method Reference Comment
Δr61.5 ± 7.5kJ/molIMREPaul and Kebarle, 1991gas phase; ΔGaff measured at 423 K, ΔSaff taken as that of PhNO2..Br-; B,M
Quantity Value Units Method Reference Comment
Δr84.J/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr26. ± 4.2kJ/molIMREPaul and Kebarle, 1991gas phase; ΔGaff measured at 423 K, ΔSaff taken as that of PhNO2..Br-; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
26.423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

Chlorine anion + Benzonitrile = (Chlorine anion • Benzonitrile)

By formula: Cl- + C7H5N = (Cl- • C7H5N)

Quantity Value Units Method Reference Comment
Δr66.9kJ/molPHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr84.J/mol*KN/APaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
41.8300.PHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M

C7H4N- + Hydrogen cation = Benzonitrile

By formula: C7H4N- + H+ = C7H5N

Quantity Value Units Method Reference Comment
Δr1603. ± 10.kJ/molTDEqMeot-ner and Kafafi, 1988gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho.; B
Quantity Value Units Method Reference Comment
Δr1567. ± 8.4kJ/molTDEqMeot-ner and Kafafi, 1988gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho.; B

C6H7N+ + Benzonitrile = (C6H7N+ • Benzonitrile)

By formula: C6H7N+ + C7H5N = (C6H7N+ • C7H5N)

Quantity Value Units Method Reference Comment
Δr81.2kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr88.J/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
51.5338.PHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

C11H10+ + Benzonitrile = (C11H10+ • Benzonitrile)

By formula: C11H10+ + C7H5N = (C11H10+ • C7H5N)

Quantity Value Units Method Reference Comment
Δr61.5kJ/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KN/AEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
29.301.PHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Nitric oxide anion + Benzonitrile = (Nitric oxide anion • Benzonitrile)

By formula: NO- + C7H5N = (NO- • C7H5N)

Quantity Value Units Method Reference Comment
Δr172.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

CH6N+ + Benzonitrile = (CH6N+ • Benzonitrile)

By formula: CH6N+ + C7H5N = (CH6N+ • C7H5N)

Quantity Value Units Method Reference Comment
Δr123.kJ/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr131.J/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M

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
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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 C7H5N+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.73 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)811.5kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity780.9kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.26 ± 0.10ECDZlatkis, Lee, et al., 1983B
0.256 ± 0.017ECDWentworth, Kao, et al., 1975B

Ionization energy determinations

IE (eV) Method Reference Comment
9.7316 ± 0.0002TEAraki and Sato, 1996LL
9.6PEKlasinc, Kovac, et al., 1983LBLHLM
10.13 ± 0.03EIBaldwin, 1979LLK
9.69PEBehan, Johnstone, et al., 1976LLK
9.62PERabalais and Colton, 1973LLK
9.7EIMcLafferty, Bente, et al., 1973LLK
9.77EICooks, Bertrand, et al., 1973LLK
9.71 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
9.79PEKlasinc, Kovac, et al., 1983Vertical value; LBLHLM
9.8PEBieri, Asbrink, et al., 1982Vertical value; LBLHLM
9.71PEKimura, Katsumata, et al., 1981Vertical value; LLK
9.71PEPalmer, Moyes, et al., 1980Vertical value; LLK
9.70PENeijzen and DeLange, 1978Vertical value; LLK
9.72PEKobayashi and Nagakura, 1974Vertical value; LLK
9.70PEGriebel, Hohlneicher, et al., 1974Vertical value; LLK
10.02PEBaker, May, et al., 1968Vertical value; RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H4+13.8 ± 0.1HCNEIBurgers and Holmes, 1982LBLHLM
C6H4+12.54 ± 0.03HCNEIMaccoll and Mathur, 1981LLK
C6H4+12.64 ± 0.03HCNPIPECORosenstock, Stockbauer, et al., 1980LLK
C6H4+13.38 ± 0.03HCNEIBaldwin, 1979LLK
C6H4+13.80 ± 0.06HCNEIBentley, Johnstone, et al., 1973LLK
C6H4+13.9 ± 0.1HCNEIGross, 1972LLK
C6H4+14.60HCNEIHowe and Williams, 1969RDSH
C6H5+13.52 ± 0.05CNEIBurgers and Holmes, 1984LBLHLM
C6H5+13.8CNEIBurgers and Holmes, 1984LBLHLM

De-protonation reactions

C7H4N- + Hydrogen cation = Benzonitrile

By formula: C7H4N- + H+ = C7H5N

Quantity Value Units Method Reference Comment
Δr1603. ± 10.kJ/molTDEqMeot-ner and Kafafi, 1988gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho.; B
Quantity Value Units Method Reference Comment
Δr1567. ± 8.4kJ/molTDEqMeot-ner and Kafafi, 1988gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho.; B

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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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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 290864

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 L100.953.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedSqualane100.936.Evans and Smith, 1967H2/N2=3/1, Celite; Column length: 2. m
PackedApiezon L130.965.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
CapillarySE-54973.Rembold, Wallner, et al., 198930. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5994.Solina, Baumgartner, et al., 200525. m/0.2 mm/1. μm, He, 5. K/min, 280. C @ 5. min; Tstart: 40. C
CapillaryDB-1937.3Sun and Stremple, 200330. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillaryDB-5987.9Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-5986.Dallüge, van Stee, et al., 200230. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-1940.1Helmig, Pollock, et al., 199630. m/0.25 mm/1. μm, 6. K/min; Tstart: -50. C; Tend: 180. C
CapillaryDB-5983.4Helmig, Pollock, et al., 199660. m/0.33 mm/0.25 μm, 6. K/min; Tstart: -50. C; Tend: 180. C
CapillarySE-54976.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C
CapillarySE-54983.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C

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

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Column type Active phase I Reference Comment
CapillaryDB-5MS1003.Varlet V., Knockaert C., et al., 200630. m/0.32 mm/0.5 μm, He; Program: 70C(1min) => 3C/min => 80C(1min) => 5C/min => 150C => 10C/min => 280C (4min)
Capillary5 % Phenyl methyl siloxane981.Yasuhara, Shiraishi, et al., 199725. m/0.31 mm/0.52 μm, He; Program: 50C(2min) => (20C/min) => 120C => (7C/min) => 310C(10min)

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

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Column type Active phase I Reference Comment
CapillaryOV-3511583.Bonvehí, 200550. m/0.32 mm/0.2 μm, He, 5. K/min; Tstart: 60. C; Tend: 220. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPolydimethyl siloxane105.956.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane75.947.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane90.951.Tello, Lebron-Aguilar, et al., 2009 
CapillaryMethyl Silicone100.954.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.962.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone140.970.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone80.948.Lebrón-Aguilar, Quintanilla-López, et al., 2007 

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS989.Radulovic, Blagojevic, et al., 201030. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C
CapillaryHP-5989.9Leffingwell and Alford, 200560. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min
CapillaryDB-5MS985.paz Lima, Silva, et al., 200430. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillarySE-54982.Ding, Deng, et al., 199835. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.31 mm; Tend: 250. 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 groups993.Robinson, Adams, et al., 2012Program: not specified
CapillaryPolydimethyl siloxane with 5 % Ph groups994.Robinson, Adams, et al., 2012Program: not specified
CapillarySiloxane, 5 % Ph984.VOC BinBase, 2012Program: not specified
CapillaryPolydimethyl siloxane, 5 % phenyl984.Skogerson, Wohlgemuth, et al., 2011Program: not specified
CapillarySE-30965.Vinogradov, 2004Program: not specified
CapillarySPB-5988.Begnaud, Pérès, et al., 200360. m/0.32 mm/1. μm; Program: not specified
CapillaryCP Sil 5 CB951.Counet, Callemien, et al., 200250. m/0.32 mm/1.2 μm; Program: 36C => 20C/min => 85C => 1C/min => 145C=3C/min => 250C(30min)
CapillarySE-54981.Ding, Deng, et al., 1998Column length: 25. m; Column diameter: 0.31 mm; Program: not specified
CapillarySPB-1965.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryDB-5992.Mateo and Zumalacárregui, 199650. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min)
CapillaryDB-5992.Mateo and Zumalacárregui, 199650. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min)
CapillaryDB-1943.Ciccioli, Cecinato, et al., 199460. m/0.32 mm/0.25 μm; Program: not specified
CapillarySPB-1965.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
CapillaryDB-1943.Buttery, Teranishi, et al., 1990Column length: 60. m; Column diameter: 0.32 mm; Program: not specified
CapillaryMethyl Silicone958.Zenkevich and Kuznetsova, 1990Program: not specified
CapillaryPolydimethyl siloxane, unknown content of Ph-groups987.Geldon, 1989Program: not specified
CapillaryOV-101965.Shibamoto, 1987Program: not specified
CapillaryOV-101955.Zenkevich and Malamakhov, 1987He; Column length: 50. m; Column diameter: 0.24 mm; Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-Innowax1629.Soria, Sanz, et al., 200850. m/0.20 mm/0.20 μm, Helium, 45. C @ 2. min, 4. K/min, 190. C @ 50. min
CapillaryTC-Wax1591.Fukami, Ishiyama, et al., 200260. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 230. C
CapillaryCarbowax 20M1570.Xue, Ye, et al., 2000He, 60. C @ 2. min, 5. K/min, 190. C @ 20. min; Column length: 25. m; Column diameter: 0.3 mm
CapillaryDB-Wax1614.Iwatsuki, Mizota, et al., 19994. K/min; Column length: 30. m; Column diameter: 0.53 mm; Tstart: 60. C; Tend: 210. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1583.Vinogradov, 2004Program: not specified
CapillaryCarbowax 20M1583.Shibamoto, 1987Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5150.1Wang, Hou, et al., 200730. m/0.30 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min, 200. C @ 15. min
CapillaryHP-5150.4Shao, Wang, et al., 200630. m/0.3 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min, 200. C @ 15. min

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.

Lebedev, Bykova, et al., 1985
Lebedev, B.V.; Bykova, T.A.; Kiparisova, E.G.; Chernomordik, Yu.A.; Kurapov, A.S.; Sergeev, V.A., Thermodynamic study of benzonitrile, the process of its cocyclotrimerization with phenylacetylene, and the 2,4,6-triphenylpyridine that is formed, in the interval 0-330°K, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1985, 274-279. [all data]

Evans and Skinner, 1959
Evans, F.W.; Skinner, H.A., The heats of combustion of organic compounds of nitrogen Part 2.-n-Propyl, isopropyl and phenyl cyandies, Trans. Faraday Soc., 1959, 55, 255-259. [all data]

Lebedev, Bykova, et al., 1984
Lebedev, B.V.; Bykova, T.A.; Kiparisova, E.G.; Pankratov, V.A.; Mitina, L.M.; Korshak, V.V., Thermodynamics of benzonitrile, of its cyclotrimerization process, and of the triphenyl-s-triazine formed in the range 0-300°K, J. Gen. Chem. USSR, 1984, 54, 1209-1214. [all data]

Lebedev, Bykova, et al., 1985, 2
Lebedev, B.V.; Bykova, T.A.; Kiparisova, Y.G.; Chernomordik, Yu.A.; Kurapov, A.S.; Sergeev, V.A., Thermodynamic study of benzonitrile, the process of its cocyclotrimerization with phenylacetylene, and the resulting 2,4,6-triphenylpyridine at 0-300 K, Izv. Akad. Nauk SSSR, Ser. Khim., 1985, (2), 301-306. [all data]

Lebedev, Bykova, et al., 1984, 2
Lebedev, B.V.; Bykova, T.A.; Kiparisova, Y.G.; Pankratov, V.A.; Mitina, L.M.; Korshak, V.V., Thermodynamics of benzonitrile, of its cyclotrimerization process, and of the triphenyl-s-triazine formed in the range 0-330°K, Zhur. Obsch. Khim., 1984, 54, 1352-1358. [all data]

Bykova, Lebedev, et al., 1983
Bykova, T.A.; Lebedev, B.V.; Tarasov, E.N., Thermodynamics of benzonitrile in the range, 1983, Termodin. [all data]

Mirzaliev, Shakhuradov, et al., 1987
Mirzaliev, A.A.; Shakhuradov, Sh.G.; Guseinov, S.O., Investigation of the isobaric heat capacity of nitriles at different temperatures, Izv. Vyssh. Ucheb. Zaved., Neft i Gaz, 1987, 30(4), 55-58. [all data]

Lainez, Rodrigo, et al., 1985
Lainez, A.; Rodrigo, M.; Roux, A.H.; Grolier, J.-P.E.; Wilhelm, E., Relations between structure and thermodynamic properties. Heat capacities of polar substances (nitrobenzene and benzonitrile) in alkane solutions, Calorim. Anal. Therm., 1985, 16, 153-158. [all data]

Tanaka, Nakamichi, et al., 1985
Tanaka, R.; Nakamichi, T.; Murakami, S., Molar excess heat capacities and volumes for mixtures of benzomitrile with cyclohexane between 10 and 45°C, J. Solution Chem., 1985, 14(11), 795-803. [all data]

Lebedev, Bykova, et al., 1984, 3
Lebedev, B.V.; Bykova, T.A.; Kiparisova, E.G.; Pankratov, V.A.; Mitina, L.M.; Korshak, V.V., Thermodynamics of Benzonitrile, Its Cyclotrimerization and the Resulting Triphenyltriazine in the 0-330 K Range, Zh. Obshch. Khim., 1984, 54, 1352. [all data]

Bykova, Lebedev, et al., 1983, 2
Bykova, T.A.; Lebedev, B.V.; Tarasov, E.N., Thermodynamics of benzonitrile in the range 0-330 K, Termodin. Org. Soedin., 1983, 48-52. [all data]

Steele, Chirico, et al., 1994
Steele, W.V.; Chirico, R.D.; Hossenlopp, I.A.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K., DIPPR project 871. Determination of ideal-gas enthalpies of formation for key compounds. The 1990 project results, Experimental Results for DIPPR 1990-91 Projects on Phase Equilibria and Pure Component Properties, 1994, 1994, DIPPR Data Ser. No. 2, p. 188-215. [all data]

Guye and Mallet, 1902
Guye, P.A.; Mallet, E., Critical Constant and Molecular Complexity of Several Organic Compds., C. R. Hebd. Seances Acad. Sci., 1902, 133, 168. [all data]

Guye and Mallet, 1902, 2
Guye, P.A.; Mallet, E., Measurement of Critical Constants, Arch. Sci. Phys. Nat., 1902, 13, 274-296. [all data]

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

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

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

Paul and Kebarle, 1991
Paul, G.J.C.; Kebarle, P., Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-, J. Am. Chem. Soc., 1991, 113, 4, 1148, https://doi.org/10.1021/ja00004a014 . [all data]

Meot-ner and Kafafi, 1988
Meot-ner, M.; Kafafi, S.A., Carbon Acidities of Aromatic Compounds, J. Am. Chem. Soc., 1988, 110, 19, 6297, https://doi.org/10.1021/ja00227a003 . [all data]

Kiefer, Zhang, et al., 1997
Kiefer, J.H.; Zhang, Q.; Kern, R.D.; Yao, J.; Jursic, B., Pyrolysis of Aromatic Azines: Pyrazine, Pyrimidine, and Pyridine, J. Phys. Chem. A, 1997, 101, 38, 7061, https://doi.org/10.1021/jp970211z . [all data]

Meot-Ner (Mautner) and El-Shall, 1986
Meot-Ner (Mautner), M.; El-Shall, M.S., Ionic Charge Transfer Complexes. 1. Cationic Complexes with Delocalized and Partially Localized pi Systems, J. Am. Chem. Soc., 1986, 108, 15, 4386, https://doi.org/10.1021/ja00275a026 . [all data]

El-Shall and Meot-Ner (Mautner), 1987
El-Shall, M.S.; Meot-Ner (Mautner), M., Ionic Charge Transfer Complexes. 3. Delocalised pi Systems as Electron Acceptors and Donors, J. Phys. Chem., 1987, 91, 5, 1088, https://doi.org/10.1021/j100289a017 . [all data]

Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S., Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes, J. Am. Chem. Soc., 1981, 103, 2791. [all data]

Farid and McMahon, 1978
Farid, R.; McMahon, T.B., Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0 . [all data]

Speller and Meot-Ner (Mautner), 1985
Speller, C.V.; Meot-Ner (Mautner), M., The Ionic Hydrogen Bond and Ion Solvation. 3. Bonds Involving Cyanides. Correlations with Proton Affinites, J. Phys. Chem., 1985, 81, 24, 5217, https://doi.org/10.1021/j100270a020 . [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]

Zlatkis, Lee, et al., 1983
Zlatkis, A.; Lee, C.K.; Wentworth, W.E.; Chen, E.C.M., Constant current linearization for determination of electron capture mechanisms, Anal. Chem., 1983, 55, 1596. [all data]

Wentworth, Kao, et al., 1975
Wentworth, W.E.; Kao, L.W.; Becker, R.S., Electron affinities of substituted aromatic compounds, J. Phys. Chem., 1975, 79, 1161. [all data]

Araki and Sato, 1996
Araki, M.; Sato, S.-i., Two-color zero kinetic energy photoelectron spectra of benzonitrile and its van der Waals complexes with argon. Adiabatic ionization potentials and cation vibrational frequencies, J. Phys. Chem., 1996, 100, 10542. [all data]

Klasinc, Kovac, et al., 1983
Klasinc, L.; Kovac, B.; Gusten, H., Photoelectron spectra of acenes. Electronic structure and substituent effects, Pure Appl. Chem., 1983, 55, 289. [all data]

Baldwin, 1979
Baldwin, M.A., Appearance energies and the kinetic shift. Loss of HCN from the benzonitrile molecular ion, Org. Mass Spectrom., 1979, 14, 601. [all data]

Behan, Johnstone, et al., 1976
Behan, J.M.; Johnstone, R.A.W.; Bentley, T.W., An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes, Org. Mass Spectrom., 1976, 11, 207. [all data]

Rabalais and Colton, 1973
Rabalais, J.W.; Colton, R.J., Electronic interaction between the phenyl group and its unsaturated substituents, J. Electron Spectrosc. Relat. Phenom., 1973, 1, 83. [all data]

McLafferty, Bente, et al., 1973
McLafferty, F.W.; Bente, P.F., III; Kornfeld, R.; Tsai, S.-C.; Howe, I., Collisional activation spectra of organic ions, J. Am. Chem. Soc., 1973, 95, 2120. [all data]

Cooks, Bertrand, et al., 1973
Cooks, R.G.; Bertrand, M.; Beynon, J.H.; Rennekamp, M.E.; Setser, D.W., Energy partitioning data as an ion structure probe. Substituted anisoles, J. Am. Chem. Soc., 1973, 95, 1732. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Bieri, Asbrink, et al., 1982
Bieri, G.; Asbrink, L.; Von Niessen, W., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1982, 27, 129. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Palmer, Moyes, et al., 1980
Palmer, M.H.; Moyes, W.; Spiers, M., The electronic structure of substituted benzenes: Ab initio calculations and photoelectron spectra for benzonitrile, the tolunitriles, fluorobenzonitriles, dicyanobenzenes and ethynylbenzene, J. Mol. Struct., 1980, 62, 165. [all data]

Neijzen and DeLange, 1978
Neijzen, B.J.M.; DeLange, C.A., Photoelectron spectroscopy of mono-dicyanobenzenes their perfluoro derivatives, J. Electron Spectrosc. Relat. Phenom., 1978, 14, 187. [all data]

Kobayashi and Nagakura, 1974
Kobayashi, T.; Nagakura, S., Photoelectron spectra of substituted benzenes, Bull. Chem. Soc. Jpn., 1974, 47, 2563. [all data]

Griebel, Hohlneicher, et al., 1974
Griebel, R.; Hohlneicher, G.; Dorr, F., A photoelectron spectroscopic study of benzonitrile, ethynylbenzene and some of its substituted derivatives, J. Electron Spectrosc. Relat. Phenom., 1974, 4, 185. [all data]

Baker, May, et al., 1968
Baker, A.D.; May, D.P.; Turner, D.W., Molecular photoelectron spectroscopy. Part VII. The vertical ionisation potentials of benzene and some of its monosubstituted and 1,4-disubstituted derivatives, J. Chem. Soc. B, 1968, 22. [all data]

Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L., Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks, Org. Mass Spectrom., 1982, 17, 123. [all data]

Maccoll and Mathur, 1981
Maccoll, A.; Mathur, D., On the heat of formation of [C6H4], Org. Mass Spectrom., 1981, 16, 261. [all data]

Rosenstock, Stockbauer, et al., 1980
Rosenstock, H.M.; Stockbauer, R.; Parr, A.C., Photoelectron-photoion coincidence study of benzonitrile, J. Chim. Phys., 1980, 77, 745. [all data]

Bentley, Johnstone, et al., 1973
Bentley, T.W.; Johnstone, R.A.W.; McMaster, B.N., Appearance potentials of metastable and normal ions and the kinetic shift, J. Chem. Soc., Chem. Commun., 1973, 510. [all data]

Gross, 1972
Gross, M.L., Ion cyclotron resonance spectrometry. A means of evaluating 'kinetic shifts', Org. Mass Spectrom., 1972, 6, 827. [all data]

Howe and Williams, 1969
Howe, I.; Williams, D.H., Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes, J. Am. Chem. Soc., 1969, 91, 7137. [all data]

Burgers and Holmes, 1984
Burgers, P.C.; Holmes, J.L., Fragmentation rate constants and appearance energies for reactions having a large kinetic shift and the energy partitioning in their metastable decomposition, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 15. [all data]

Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125 . [all data]

Evans and Smith, 1967
Evans, M.B.; Smith, J.F., Gas chromatography in qualitative analysis. IV. An investigation of the changes in relative rentention data accompanying the oxidation of apolar stationary phases, J. Chromatogr., 1967, 28, 277-284, https://doi.org/10.1016/S0021-9673(01)85968-9 . [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Rembold, Wallner, et al., 1989
Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 1989, 37, 3, 659-662, https://doi.org/10.1021/jf00087a018 . [all data]

Solina, Baumgartner, et al., 2005
Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 2005, 90, 4, 861-873, https://doi.org/10.1016/j.foodchem.2004.06.005 . [all data]

Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [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]

Dallüge, van Stee, et al., 2002
Dallüge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 2002, 974, 1-2, 169-184, https://doi.org/10.1016/S0021-9673(02)01384-5 . [all data]

Helmig, Pollock, et al., 1996
Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 1996, 101, D9, 14697-14710, https://doi.org/10.1029/96JD00212 . [all data]

Weber, 1986
Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 8, 446-451, https://doi.org/10.1002/jhrc.1240090806 . [all data]

Varlet V., Knockaert C., et al., 2006
Varlet V.; Knockaert C.; Prost C.; Serot T., Comparison of odor-active volatile compounds of fresh and smoked salmon, J. Agric. Food Chem., 2006, 54, 9, 3391-3401, https://doi.org/10.1021/jf053001p . [all data]

Yasuhara, Shiraishi, et al., 1997
Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 1997, 774, 1-2, 321-332, https://doi.org/10.1016/S0021-9673(97)00078-2 . [all data]

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]

Tello, Lebron-Aguilar, et al., 2009
Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 2009, 1216, 10, 1630-1639, https://doi.org/10.1016/j.chroma.2008.10.025 . [all data]

Lebrón-Aguilar, Quintanilla-López, et al., 2007
Lebrón-Aguilar, R.; Quintanilla-López, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 2007, 1160, 1-2, 276-288, https://doi.org/10.1016/j.chroma.2007.05.025 . [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]

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]

paz Lima, Silva, et al., 2004
paz Lima, M.; Silva, T.M.D.; da Silva, J.D.; Zoghbi, M.G.B.; Andrade, E.H.A., Essential oil composition of leaf and fine stem of Aniba canelilla (Kunth) Mez from Manaus, Brazil., Acta Amazonica, 2004, 34, 2, 329-330, https://doi.org/10.1590/S0044-59672004000200019 . [all data]

Ding, Deng, et al., 1998
Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y., Analysis of volatile components in ox feces by capillary gas chromatography, Beijing Daxue Xuebao Ziran Kexueban, 1998, 34, 6, 720-725. [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]

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]

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

Begnaud, Pérès, et al., 2003
Begnaud, F.; Pérès, C.; Berdagué, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 2003, 83, 10, 837-849, https://doi.org/10.1080/03067310310001603349 . [all data]

Counet, Callemien, et al., 2002
Counet, C.; Callemien, D.; Ouwerx, C.; Collin, S., Use of gas chromatography-olfactometry to identify key odorant compounds in dark chocolate. Comparison of samples before and after conching, J. Agric. Food Chem., 2002, 50, 8, 2385-2391, https://doi.org/10.1021/jf0114177 . [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]

Mateo and Zumalacárregui, 1996
Mateo, J.; Zumalacárregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 1996, 44, 4, 255-273, https://doi.org/10.1016/S0309-1740(96)00028-9 . [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]

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]

Buttery, Teranishi, et al., 1990
Buttery, R.G.; Teranishi, R.; Flath, R.A.; Ling, L.C., Identification of additional tomato paste volatiles, J. Agric. Food Chem., 1990, 38, 3, 792-795, https://doi.org/10.1021/jf00093a042 . [all data]

Zenkevich and Kuznetsova, 1990
Zenkevich, I.G.; Kuznetsova, L.M., Logic Criteria on Prediction of Gas Chromatographic Retention Indices from Physico-Chemical Properties of Organic Compounds, Dokl. Akad. Nauk SSSR, 1990, 315, 4, 881-885. [all data]

Geldon, 1989
Geldon, A.L., Ground Water Hydrology of the Central Raton Basin, Colorado and New Mexico, US Geological Survey, US Government Printing Office, 1989, 104. [all data]

Shibamoto, 1987
Shibamoto, T., Retention Indices in Essential Oil Analysis in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s)., Hutchig Verlag, Heidelberg, New York, 1987, 259-274. [all data]

Zenkevich and Malamakhov, 1987
Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, 1987, 2, 101-106. [all data]

Soria, Sanz, et al., 2008
Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., 2008, 1-12. [all data]

Fukami, Ishiyama, et al., 2002
Fukami, K.; Ishiyama, S.; Yaguramaki, H.; Masuzawa, T.; Nabeta, Y.; Endo, K.; Shimoda, M., Identification of distinctive volatile compounds in fish sauce, J. Agric. Food Chem., 2002, 50, 19, 5412-5416, https://doi.org/10.1021/jf020405y . [all data]

Xue, Ye, et al., 2000
Xue, C.; Ye, M.; Li, Z.; Cai, Y.; Tan, L.; Lin, H.; Sakaguchi, M., Changes in the volatile compounds of Yellowtail (Seriola aureovitata) during refrigerated storage, Asian Fisheries Sciences, 2000, 13, 263-270. [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]

Wang, Hou, et al., 2007
Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 2007, 52, 141-156. [all data]

Shao, Wang, et al., 2006
Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 2006, 44, 3, 141-147, https://doi.org/10.1093/chromsci/44.3.141 . [all data]


Notes

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