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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
Deltafgas219.0kJ/molN/ALebedev, Bykova, et al., 1985Value computed using «DELTA»fHliquid° value of 163.2±1.5 kj/mol from Lebedev, Bykova, et al., 1985 and «DELTA»vapH° value of 55.8 kj/mol from Evans and Skinner, 1959.; DRB
Deltafgas219.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
Deltafliquid163.2 ± 1.5kJ/molCcbLebedev, Bykova, et al., 1985see Lebedev, Bykova, et al., 1984; ALS
Deltafliquid163.2 ± 1.5kJ/molCcbEvans and Skinner, 1959ALS
Quantity Value Units Method Reference Comment
Deltacliquid-3632.3 ± 1.5kJ/molCcbLebedev, Bykova, et al., 1985see Lebedev, Bykova, et al., 1984; ALS
Deltacliquid-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, Kenneth Kroenlein 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
rhoc3.037mol/lN/ASteele, Chirico, et al., 1994Uncertainty assigned by TRC = 0.03 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap55.48kJ/molVEvans and Skinner, 1959ALS
Deltavap55.8kJ/molN/AEvans and Skinner, 1959DRB

Reduced pressure boiling point

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

Enthalpy of vaporization

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

Enthalpy of fusion

DeltafusH (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

DeltafusS (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

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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
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 bullet Benzonitrile)

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

Quantity Value Units Method Reference Comment
Deltar61.5 ± 7.5kJ/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff measured at 423 K, «DELTA»Saff taken as that of PhNO2..Br-; B,M
Quantity Value Units Method Reference Comment
Deltar84.J/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar26. ± 4.2kJ/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff measured at 423 K, «DELTA»Saff taken as that of PhNO2..Br-; B

Free energy of reaction

DeltarG° (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 bullet Benzonitrile)

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

Quantity Value Units Method Reference Comment
Deltar66.9kJ/molPHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar84.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

DeltarG° (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
Deltar1603. ± 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
Deltar1567. ± 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+ bullet Benzonitrile)

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

Quantity Value Units Method Reference Comment
Deltar81.2kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar88.J/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (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+ bullet Benzonitrile)

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

Quantity Value Units Method Reference Comment
Deltar61.5kJ/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KN/AEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (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 bullet Benzonitrile)

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

Quantity Value Units Method Reference Comment
Deltar172.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+ bullet Benzonitrile)

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

Quantity Value Units Method Reference Comment
Deltar123.kJ/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar131.J/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M

Henry's Law data

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

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
1.8 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species. Value at T = 373. K.

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
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
Deltar1603. ± 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
Deltar1567. ± 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

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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 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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Bromine anion + Benzonitrile = (Bromine anion bullet Benzonitrile)

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

Quantity Value Units Method Reference Comment
Deltar61.5 ± 7.5kJ/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff measured at 423 K, «DELTA»Saff taken as that of PhNO2..Br-; B,M
Quantity Value Units Method Reference Comment
Deltar84.J/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar26. ± 4.2kJ/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff measured at 423 K, «DELTA»Saff taken as that of PhNO2..Br-; B

Free energy of reaction

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

CH6N+ + Benzonitrile = (CH6N+ bullet Benzonitrile)

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

Quantity Value Units Method Reference Comment
Deltar123.kJ/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar131.J/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M

C6H7N+ + Benzonitrile = (C6H7N+ bullet Benzonitrile)

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

Quantity Value Units Method Reference Comment
Deltar81.2kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar88.J/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (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+ bullet Benzonitrile)

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

Quantity Value Units Method Reference Comment
Deltar61.5kJ/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KN/AEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

Chlorine anion + Benzonitrile = (Chlorine anion bullet Benzonitrile)

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

Quantity Value Units Method Reference Comment
Deltar66.9kJ/molPHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar84.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

DeltarG° (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

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

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

Quantity Value Units Method Reference Comment
Deltar172.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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, Henry's Law data, Gas phase ion energetics data, Ion clustering 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 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.


UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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: 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 Hirt and King, 1952
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. 203
Instrument Cary 11
Melting point -12.7
Boiling point 191.1

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering 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
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 «mu»m, 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. «mu»m, He, 5. K/min, 280. C @ 5. min; Tstart: 40. C
CapillaryDB-1937.3Sun and Stremple, 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillaryDB-5987.9Xu, van Stee, et al., 200330. m/0.25 mm/1. «mu»m, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-5986.Dallüge, van Stee, et al., 200230. m/0.25 mm/1. «mu»m, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryDB-1940.1Helmig, Pollock, et al., 199630. m/0.25 mm/1. «mu»m, 6. K/min; Tstart: -50. C; Tend: 180. C
CapillaryDB-5983.4Helmig, Pollock, et al., 199660. m/0.33 mm/0.25 «mu»m, 6. K/min; Tstart: -50. C; Tend: 180. C
CapillarySE-54976.Weber, 198625. m/0.31 mm/0.17 «mu»m, H2, 2. K/min; Tstart: 35. C
CapillarySE-54983.Weber, 198625. m/0.31 mm/0.17 «mu»m, H2, 2. K/min; Tstart: 35. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5MS1003.Varlet V., Knockaert C., et al., 200630. m/0.32 mm/0.5 «mu»m, 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 «mu»m, He; Program: 50C(2min) => (20C/min) => 120C => (7C/min) => 310C(10min)

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

View large format table.

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

Normal alkane RI, non-polar column, isothermal

View large format table.

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5 MS989.Radulovic, Blagojevic, et al., 201030. m/0.25 mm/0.25 «mu»m, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C
CapillaryHP-5989.9Leffingwell and Alford, 200560. m/0.32 mm/0.25 «mu»m, 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 «mu»m, 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

View large format table.

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. «mu»m; Program: not specified
CapillaryCP Sil 5 CB951.Counet, Callemien, et al., 200250. m/0.32 mm/1.2 «mu»m; 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. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryDB-5992.Mateo and Zumalacárregui, 199650. m/0.32 mm/0.25 «mu»m, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min)
CapillaryDB-5992.Mateo and Zumalacárregui, 199650. m/0.32 mm/0.25 «mu»m, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min)
CapillaryDB-1943.Ciccioli, Cecinato, et al., 199460. m/0.32 mm/0.25 «mu»m; Program: not specified
CapillarySPB-1965.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
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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-Innowax1629.Soria, Sanz, et al., 200850. m/0.20 mm/0.20 «mu»m, 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 «mu»m, 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

View large format table.

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5150.1Wang, Hou, et al., 200730. m/0.30 mm/0.25 «mu»m, 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 «mu»m, 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, Henry's Law data, Gas phase ion energetics data, Ion clustering 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.

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
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Lebedev, Bykova, et al., 1985, 2
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Lebedev, Bykova, et al., 1984, 2
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Notes

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