Benzonitrile
- Formula: C7H5N
- Molecular weight: 103.1213
- IUPAC Standard InChIKey: JFDZBHWFFUWGJE-UHFFFAOYSA-N
- CAS Registry Number: 100-47-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Benzene, cyano-; Benzoic acid nitrile; Cyanobenzene; Phenyl cyanide; Benzenenitrile; Fenylkyanid; UN 2224
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 219.0 | kJ/mol | N/A | Lebedev, Bykova, et al., 1985 | Value 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 |
ΔfH°gas | 219. | kJ/mol | Ccb | Evans and Skinner, 1959 | ALS |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled 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 |
---|---|---|---|---|---|
ΔfH°liquid | 163.2 ± 1.5 | kJ/mol | Ccb | Lebedev, Bykova, et al., 1985 | see Lebedev, Bykova, et al., 1984; ALS |
ΔfH°liquid | 163.2 ± 1.5 | kJ/mol | Ccb | Evans and Skinner, 1959 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -3632.3 ± 1.5 | kJ/mol | Ccb | Lebedev, Bykova, et al., 1985 | see Lebedev, Bykova, et al., 1984; ALS |
ΔcH°liquid | -3632.3 | kJ/mol | Ccb | Evans and Skinner, 1959 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 209.1 | J/mol*K | N/A | Lebedev, Bykova, et al., 1985, 2 | DH |
S°liquid | 209.1 | J/mol*K | N/A | Lebedev, Bykova, et al., 1984, 2 | DH |
S°liquid | 209.1 | J/mol*K | N/A | Bykova, Lebedev, et al., 1983 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
161.1 | 298.15 | Mirzaliev, Shakhuradov, et al., 1987 | T = 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 |
166.24 | 298.15 | Lainez, Rodrigo, et al., 1985 | DH |
165.2 | 298.15 | Lebedev, Bykova, et al., 1985, 2 | T = 5 to 330 K.; DH |
166.52 | 298.15 | Tanaka, Nakamichi, et al., 1985 | DH |
165.2 | 298.15 | Lebedev, Bykova, et al., 1984, 2 | T = 25 to 330 K.; DH |
165.2 | 298.15 | Bykova, Lebedev, et al., 1983 | T = 5 to 330 K.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
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 |
---|---|---|---|---|---|
Tboil | 464. ± 1. | K | AVG | N/A | Average of 14 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 263. ± 20. | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 260.33 | K | N/A | Lebedev, Bykova, et al., 1985, 2 | Uncertainty assigned by TRC = 0.02 K; TRC |
Ttriple | 260.33 | K | N/A | Lebedev, Bykova, et al., 1984, 3 | Uncertainty assigned by TRC = 0.02 K; TRC |
Ttriple | 260.33 | K | N/A | Bykova, Lebedev, et al., 1983, 2 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 701. ± 4. | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 42.15 | bar | N/A | Steele, Chirico, et al., 1994 | Uncertainty assigned by TRC = 0.04 bar; TRC |
Pc | 42.20 | bar | N/A | Guye and Mallet, 1902 | Uncertainty assigned by TRC = 1.0132 bar; TRC |
Pc | 42.1512 | bar | N/A | Guye and Mallet, 1902, 2 | Uncertainty assigned by TRC = 1.5199 bar; TRC |
Pc | 42.1512 | bar | N/A | Guye and Mallet, 1902, 2 | Uncertainty assigned by TRC = 1.5199 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 3.037 | mol/l | N/A | Steele, Chirico, et al., 1994 | Uncertainty assigned by TRC = 0.03 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 55.48 | kJ/mol | V | Evans and Skinner, 1959 | ALS |
ΔvapH° | 55.8 | kJ/mol | N/A | Evans and Skinner, 1959 | DRB |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
342. | 0.013 | Buckingham and Donaghy, 1982 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
49.1 | 316. | A | Stephenson and Malanowski, 1987 | Based 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 463.8 | 4.85401 | 2110.572 | -28.331 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
10.980 | 260.33 | Lebedev, Bykova, et al., 1985, 2 | DH |
10.980 | 260.332 | Lebedev, Bykova, et al., 1984, 2 | DH |
10.980 | 260.33 | Bykova, Lebedev, et al., 1983 | DH |
10.98 | 260.3 | Lebedev, Bykova, et al., 1985 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
42.16 | 260.33 | Lebedev, Bykova, et al., 1985, 2 | DH |
42.16 | 260.332 | Lebedev, Bykova, et al., 1984, 2 | DH |
42.16 | 260.33 | Bykova, Lebedev, et al., 1983 | DH |
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
By formula: Br- + C7H5N = (Br- • C7H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.5 ± 7.5 | kJ/mol | IMRE | Paul and Kebarle, 1991 | gas phase; ΔGaff measured at 423 K, ΔSaff taken as that of PhNO2..Br-; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 26. ± 4.2 | kJ/mol | IMRE | Paul and Kebarle, 1991 | gas 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. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
By formula: Cl- + C7H5N = (Cl- • C7H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 66.9 | kJ/mol | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | N/A | Paul and Kebarle, 1991 | gas 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 |
---|---|---|---|---|
41.8 | 300. | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
C7H4N- + =
By formula: C7H4N- + H+ = C7H5N
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1603. ± 10. | kJ/mol | TDEq | Meot-ner and Kafafi, 1988 | gas 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 |
ΔrG° | 1567. ± 8.4 | kJ/mol | TDEq | Meot-ner and Kafafi, 1988 | gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho.; B |
By formula: C6H7N+ + C7H5N = (C6H7N+ • C7H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 81.2 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 88. | J/mol*K | N/A | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
51.5 | 338. | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
By formula: C11H10+ + C7H5N = (C11H10+ • C7H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 61.5 | kJ/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | N/A | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
29. | 301. | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; Entropy change calculated or estimated; M |
By formula: NO- + C7H5N = (NO- • C7H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 172. | kJ/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
By formula: CH6N+ + C7H5N = (CH6N+ • C7H5N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 123. | kJ/mol | PHPMS | Speller and Meot-Ner (Mautner), 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 131. | J/mol*K | PHPMS | Speller and Meot-Ner (Mautner), 1985 | gas 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 ± 0.01 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 811.5 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 780.9 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.26 ± 0.10 | ECD | Zlatkis, Lee, et al., 1983 | B |
0.256 ± 0.017 | ECD | Wentworth, Kao, et al., 1975 | B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.7316 ± 0.0002 | TE | Araki and Sato, 1996 | LL |
9.6 | PE | Klasinc, Kovac, et al., 1983 | LBLHLM |
10.13 ± 0.03 | EI | Baldwin, 1979 | LLK |
9.69 | PE | Behan, Johnstone, et al., 1976 | LLK |
9.62 | PE | Rabalais and Colton, 1973 | LLK |
9.7 | EI | McLafferty, Bente, et al., 1973 | LLK |
9.77 | EI | Cooks, Bertrand, et al., 1973 | LLK |
9.71 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
9.79 | PE | Klasinc, Kovac, et al., 1983 | Vertical value; LBLHLM |
9.8 | PE | Bieri, Asbrink, et al., 1982 | Vertical value; LBLHLM |
9.71 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
9.71 | PE | Palmer, Moyes, et al., 1980 | Vertical value; LLK |
9.70 | PE | Neijzen and DeLange, 1978 | Vertical value; LLK |
9.72 | PE | Kobayashi and Nagakura, 1974 | Vertical value; LLK |
9.70 | PE | Griebel, Hohlneicher, et al., 1974 | Vertical value; LLK |
10.02 | PE | Baker, May, et al., 1968 | Vertical value; RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C6H4+ | 13.8 ± 0.1 | HCN | EI | Burgers and Holmes, 1982 | LBLHLM |
C6H4+ | 12.54 ± 0.03 | HCN | EI | Maccoll and Mathur, 1981 | LLK |
C6H4+ | 12.64 ± 0.03 | HCN | PIPECO | Rosenstock, Stockbauer, et al., 1980 | LLK |
C6H4+ | 13.38 ± 0.03 | HCN | EI | Baldwin, 1979 | LLK |
C6H4+ | 13.80 ± 0.06 | HCN | EI | Bentley, Johnstone, et al., 1973 | LLK |
C6H4+ | 13.9 ± 0.1 | HCN | EI | Gross, 1972 | LLK |
C6H4+ | 14.60 | HCN | EI | Howe and Williams, 1969 | RDSH |
C6H5+ | 13.52 ± 0.05 | CN | EI | Burgers and Holmes, 1984 | LBLHLM |
C6H5+ | 13.8 | CN | EI | Burgers and Holmes, 1984 | LBLHLM |
De-protonation reactions
C7H4N- + =
By formula: C7H4N- + H+ = C7H5N
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1603. ± 10. | kJ/mol | TDEq | Meot-ner and Kafafi, 1988 | gas 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 |
ΔrG° | 1567. ± 8.4 | kJ/mol | TDEq | Meot-ner and Kafafi, 1988 | gas 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.
- LIQUID; PERKIN-ELMER; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1300, 10% IN CS2 FOR 1300-650, 10% IN CCl4 FOR 650-240 CM-1) VERSUS SOLVENT; DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
- SOLUTION (10.14% IN CCl4 FOR 3800-1300, 10.05% IN CS2 FOR 1300-600, AND 10.14% IN CS2 FOR 600-250 CM-1) VERSUS SOLVENT; PERKIN-ELMER 521 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
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 |
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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Apiezon L | 100. | 953. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
Packed | Squalane | 100. | 936. | Evans and Smith, 1967 | H2/N2=3/1, Celite; Column length: 2. m |
Packed | Apiezon L | 130. | 965. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-54 | 973. | Rembold, Wallner, et al., 1989 | 30. 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 994. | Solina, Baumgartner, et al., 2005 | 25. m/0.2 mm/1. μm, He, 5. K/min, 280. C @ 5. min; Tstart: 40. C |
Capillary | DB-1 | 937.3 | Sun and Stremple, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C |
Capillary | DB-5 | 987.9 | Xu, van Stee, et al., 2003 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
Capillary | DB-5 | 986. | Dallüge, van Stee, et al., 2002 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
Capillary | DB-1 | 940.1 | Helmig, Pollock, et al., 1996 | 30. m/0.25 mm/1. μm, 6. K/min; Tstart: -50. C; Tend: 180. C |
Capillary | DB-5 | 983.4 | Helmig, Pollock, et al., 1996 | 60. m/0.33 mm/0.25 μm, 6. K/min; Tstart: -50. C; Tend: 180. C |
Capillary | SE-54 | 976. | Weber, 1986 | 25. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C |
Capillary | SE-54 | 983. | Weber, 1986 | 25. 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5MS | 1003. | Varlet V., Knockaert C., et al., 2006 | 30. m/0.32 mm/0.5 μm, He; Program: 70C(1min) => 3C/min => 80C(1min) => 5C/min => 150C => 10C/min => 280C (4min) |
Capillary | 5 % Phenyl methyl siloxane | 981. | Yasuhara, Shiraishi, et al., 1997 | 25. 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-351 | 1583. | Bonvehí, 2005 | 50. m/0.32 mm/0.2 μm, He, 5. K/min; Tstart: 60. C; Tend: 220. C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Polydimethyl siloxane | 105. | 956. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 75. | 947. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 90. | 951. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Methyl Silicone | 100. | 954. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 120. | 962. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 140. | 970. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 80. | 948. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 989. | Radulovic, Blagojevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
Capillary | HP-5 | 989.9 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
Capillary | DB-5MS | 985. | paz Lima, Silva, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
Capillary | SE-54 | 982. | Ding, Deng, et al., 1998 | 35. 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane with 5 % Ph groups | 993. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | Polydimethyl siloxane with 5 % Ph groups | 994. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | Siloxane, 5 % Ph | 984. | VOC BinBase, 2012 | Program: not specified |
Capillary | Polydimethyl siloxane, 5 % phenyl | 984. | Skogerson, Wohlgemuth, et al., 2011 | Program: not specified |
Capillary | SE-30 | 965. | Vinogradov, 2004 | Program: not specified |
Capillary | SPB-5 | 988. | Begnaud, Pérès, et al., 2003 | 60. m/0.32 mm/1. μm; Program: not specified |
Capillary | CP Sil 5 CB | 951. | Counet, Callemien, et al., 2002 | 50. m/0.32 mm/1.2 μm; Program: 36C => 20C/min => 85C => 1C/min => 145C=3C/min => 250C(30min) |
Capillary | SE-54 | 981. | Ding, Deng, et al., 1998 | Column length: 25. m; Column diameter: 0.31 mm; Program: not specified |
Capillary | SPB-1 | 965. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | DB-5 | 992. | Mateo and Zumalacárregui, 1996 | 50. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) |
Capillary | DB-5 | 992. | Mateo and Zumalacárregui, 1996 | 50. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) |
Capillary | DB-1 | 943. | Ciccioli, Cecinato, et al., 1994 | 60. m/0.32 mm/0.25 μm; Program: not specified |
Capillary | SPB-1 | 965. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Capillary | DB-1 | 943. | Buttery, Teranishi, et al., 1990 | Column length: 60. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Methyl Silicone | 958. | Zenkevich and Kuznetsova, 1990 | Program: not specified |
Capillary | Polydimethyl siloxane, unknown content of Ph-groups | 987. | Geldon, 1989 | Program: not specified |
Capillary | OV-101 | 965. | Shibamoto, 1987 | Program: not specified |
Capillary | OV-101 | 955. | Zenkevich and Malamakhov, 1987 | He; Column length: 50. m; Column diameter: 0.24 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Innowax | 1629. | Soria, Sanz, et al., 2008 | 50. m/0.20 mm/0.20 μm, Helium, 45. C @ 2. min, 4. K/min, 190. C @ 50. min |
Capillary | TC-Wax | 1591. | Fukami, Ishiyama, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 230. C |
Capillary | Carbowax 20M | 1570. | Xue, Ye, et al., 2000 | He, 60. C @ 2. min, 5. K/min, 190. C @ 20. min; Column length: 25. m; Column diameter: 0.3 mm |
Capillary | DB-Wax | 1614. | Iwatsuki, Mizota, et al., 1999 | 4. 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1583. | Vinogradov, 2004 | Program: not specified |
Capillary | Carbowax 20M | 1583. | Shibamoto, 1987 | Program: not specified |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 150.1 | Wang, Hou, et al., 2007 | 30. m/0.30 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min, 200. C @ 15. min |
Capillary | HP-5 | 150.4 | Shao, Wang, et al., 2006 | 30. 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.
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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,
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Thermodynamics of benzonitrile, of its cyclotrimerization process, and of the triphenyl-s-triazine formed in the range 0-300°K,
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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,
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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,
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Bykova, Lebedev, et al., 1983
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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]
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DIPPR project 871. Determination of ideal-gas enthalpies of formation for key compounds. The 1990 project results,
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Critical Constant and Molecular Complexity of Several Organic Compds.,
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Guye and Mallet, 1902, 2
Guye, P.A.; Mallet, E.,
Measurement of Critical Constants,
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Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M.,
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Stephenson and Malanowski, 1987
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Meot-ner and Kafafi, 1988
Meot-ner, M.; Kafafi, S.A.,
Carbon Acidities of Aromatic Compounds,
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Kiefer, J.H.; Zhang, Q.; Kern, R.D.; Yao, J.; Jursic, B.,
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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
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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
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Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S.,
Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes,
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Farid and McMahon, 1978
Farid, R.; McMahon, T.B.,
Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy,
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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,
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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,
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Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
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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
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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,
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Neijzen and DeLange, 1978
Neijzen, B.J.M.; DeLange, C.A.,
Photoelectron spectroscopy of mono-dicyanobenzenes their perfluoro derivatives,
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Kobayashi and Nagakura, 1974
Kobayashi, T.; Nagakura, S.,
Photoelectron spectra of substituted benzenes,
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Griebel, Hohlneicher, et al., 1974
Griebel, R.; Hohlneicher, G.; Dorr, F.,
A photoelectron spectroscopic study of benzonitrile, ethynylbenzene and some of its substituted derivatives,
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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,
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Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L.,
Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks,
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Maccoll and Mathur, 1981
Maccoll, A.; Mathur, D.,
On the heat of formation of [C6H4],
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Rosenstock, Stockbauer, et al., 1980
Rosenstock, H.M.; Stockbauer, R.; Parr, A.C.,
Photoelectron-photoion coincidence study of benzonitrile,
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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',
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Howe and Williams, 1969
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Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes,
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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,
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Gas chromatography of polar solutes in electron acceptor stationary phases,
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. [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,
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Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E.,
Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen,
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Rembold, Wallner, et al., 1989
Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F.,
Volatile components of chickpea (Cicer arietinum L.) seed,
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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,
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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,
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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,
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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,
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Weber, 1986
Weber, L.,
Utilization of the Sadtler standard RI system in micropollution analyses,
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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,
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Bonvehí, 2005
Bonvehí, J.S.,
Investigation of aromatic compounds in roasted cocoa powder,
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Tello, Lebron-Aguilar, et al., 2009
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Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases,
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Radulovic, Blagojevic, et al., 2010
Radulovic, N.; Blagojevic, P.; Palic, R.,
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Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D.,
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paz Lima, M.; Silva, T.M.D.; da Silva, J.D.; Zoghbi, M.G.B.; Andrade, E.H.A.,
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Ding, Deng, et al., 1998
Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y.,
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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),
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. [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]
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Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
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Notes
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- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid EA Electron affinity IE (evaluated) Recommended ionization energy Pc Critical pressure S°liquid Entropy of liquid at standard conditions T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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