Propanoic acid, 2-methyl-
- Formula: C4H8O2
- Molecular weight: 88.1051
- IUPAC Standard InChIKey: KQNPFQTWMSNSAP-UHFFFAOYSA-N
- CAS Registry Number: 79-31-2
- 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: Isobutyric acid; α-Methylpropanoic acid; α-Methylpropionic acid; Dimethylacetic acid; Isobutanoic acid; Isopropylformic acid; 2-Methylpropanoic acid; 2-Methylpropionic acid; iso-C3H7COOH; Acetic acid, dimethyl-; Cenex RP b2; Propionic acid, 2-methyl-; Tenox IBP 2; Kyselina isomaselna; UN 2529; Methylpropanoic acid; Methylpropionic acid; 2-Propanecarboxylic acid; i-Butyric acid; NSC 62780
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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 by: Eugene S. Domalski and Elizabeth D. Hearing
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
181.7 | 298.15 | Biros, Sikora, et al., 1982 | T = 270 to 370 K. Equation only. Cp = 130.1 - 0.08156 T + 0.0008541 T2 J/mol*K. |
173. | 298.15 | Konicek and Wadso, 1971 | |
171.1 | 298. | von Reis, 1881 | T = 291 to 448 K. |
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
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 427. ± 2. | K | AVG | N/A | Average of 40 out of 42 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 227. ± 2. | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 605. | K | N/A | Ambrose and Ghiassee, 1987 | Uncertainty assigned by TRC = 1.5 K; TRC |
Tc | 609.40 | K | N/A | Brown, 1906 | Uncertainty assigned by TRC = 6. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 37.00 | bar | N/A | Ambrose and Ghiassee, 1987 | Uncertainty assigned by TRC = 0.25 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 56.3 | kJ/mol | CGC | Verevkin, 2000 | Based on data from 303. to 378. K.; AC |
ΔvapH° | 55.5 ± 0.3 | kJ/mol | GS | Verevkin, 2000 | Based on data from 278. to 308. K.; AC |
ΔvapH° | 53. | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 53.4 ± 3.0 | kJ/mol | V | Kruif and Oonk, 1979 | ALS |
ΔvapH° | 53. ± 4. | kJ/mol | C | Konicek, Wadsö, et al., 1970 | AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
50.5 | 390. | N/A | Clifford, Ramjugernath, et al., 2004 | Based on data from 375. to 426. K.; AC |
55.8 ± 0.3 | 293. | GS | Verevkin, 2000 | Based on data from 278. to 308. K.; AC |
51.6 | 359. | EB | Ambrose and Ghiassee, 1987, 2 | Based on data from 344. to 445. K.; AC |
50.9 | 303. | A | Stephenson and Malanowski, 1987 | Based on data from 288. to 428. K.; AC |
45.4 | 443. | A | Stephenson and Malanowski, 1987 | Based on data from 428. to 562. K.; AC |
53. ± 3. | 398. | TE | Kruif and Oonk, 1979 | Based on data from 228. to 243. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
330.7 to 425. | 2.23908 | 459.215 | -220.378 | Kahlbaum, 1883 | Coefficents calculated by NIST from author's data. |
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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
By formula: I- + C4H8O2 = (I- • C4H8O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 69.9 ± 4.2 | kJ/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 85.8 | J/mol*K | PHPMS | Caldwell and Kebarle, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 44.4 ± 4.2 | kJ/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B |
By formula: C4H7O2- + C4H8O2 = (C4H7O2- • C4H8O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 125. ± 4.2 | kJ/mol | N/A | Meot-Ner and Sieck, 1986 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 140. | J/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 83.3 ± 6.7 | kJ/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
By formula: C4H7O2- + H+ = C4H8O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1448. ± 8.8 | kJ/mol | G+TS | Caldwell, Renneboog, et al., 1989 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1418. ± 8.4 | kJ/mol | IMRE | Caldwell, Renneboog, et al., 1989 | gas phase; B |
By formula: H2 + C4H6O2 = C4H8O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -118. ± 1. | kJ/mol | Chyd | Skinner and Snelson, 1959 | liquid phase; solvent: Acetic acid; ALS |
By formula: H2O + C8H14O3 = 2C4H8O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -61.04 | kJ/mol | Cm | Conn, Kistiakowsky, et al., 1942 | liquid phase; Heat of hydrolysis at 303 K; ALS |
By formula: C5H10O2 + H2O = CH4O + C4H8O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -61.6 ± 1.0 | kJ/mol | Eqk | Guthrie and Cullimore, 1980 | liquid phase; ALS |
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) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
1100. | M | N/A | ||
5700. | M | N/A | The value given here was measured at a liquid phase volume mixing ratio of 1 ppmv. missing citation found that the Henry's law constant changes at higher concentrations. |
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:
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LL - Sharon G. Lias and Joel F. Liebman
View reactions leading to C4H8O2+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 10.24 ± 0.12 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.12 | EI | Holmes and Lossing, 1980 | LLK |
10.329 ± 0.005 | PI | Watanabe, Yokoyama, et al., 1974 | LLK |
10.33 | PE | Watanabe, Yokoyama, et al., 1973 | LLK |
10.33 ± 0.03 | PE | Thomas, 1972 | LLK |
10.02 ± 0.05 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
10.30 | PE | Sustmann and Trill, 1972 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CHO2+ | 11.28 | C3H7 | EI | Holmes, Lossing, et al., 1991 | LL |
De-protonation reactions
By formula: C4H7O2- + H+ = C4H8O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1448. ± 8.8 | kJ/mol | G+TS | Caldwell, Renneboog, et al., 1989 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1418. ± 8.4 | kJ/mol | IMRE | Caldwell, Renneboog, et al., 1989 | gas phase; B |
Ion clustering data
Go To: Top, 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), 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
By formula: C4H7O2- + C4H8O2 = (C4H7O2- • C4H8O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 125. ± 4.2 | kJ/mol | N/A | Meot-Ner and Sieck, 1986 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 140. | J/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 83.3 ± 6.7 | kJ/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
By formula: I- + C4H8O2 = (I- • C4H8O2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 69.9 ± 4.2 | kJ/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 85.8 | J/mol*K | PHPMS | Caldwell and Kebarle, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 44.4 ± 4.2 | kJ/mol | TDAs | Caldwell and Kebarle, 1984 | gas phase; B |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- LIQUID; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (2% IN CCl4 FOR 3800-1300, 2% IN CS2 FOR 1300-650, 2% IN CCl4 FOR 650-250 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, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR 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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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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 | Japan AIST/NIMC Database- Spectrum MS-NW-2559 |
NIST MS number | 228227 |
Gas Chromatography
Go To: Top, 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), 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, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1574. | Umano, Shoji, et al., 1986 | N2, 60. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 792. | Colahan-Sederstrom and Peterson, 2005 | 30. m/0.25 mm/0.25 μm, N2, 40. C @ 2. min, 5. K/min, 230. C @ 6. min |
Capillary | HP-5MS | 785. | Pino, Mesa, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
Capillary | DB-5 | 790. | Wu, Zorn, et al., 2005 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | DB-5 | 793. | Wu, Zorn, et al., 2005 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | CP-Sil 8CB-MS | 765. | Bruna, Hierro, et al., 2003 | 60. m/0.25 mm/0.25 μm, 40. C @ 2. min, 4. K/min, 280. C @ 5. min |
Capillary | CP Sil 5 CB | 732. | Pino, Marbot, et al., 2001 | 50. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min |
Capillary | DB-1 | 723. | Bartelt, 1997 | 30. m/0.32 mm/5. μm, He, 35. C @ 1. min, 10. K/min; Tend: 270. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | VF-5MS | 738. | Tretyakov, 2011 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
Capillary | DB-1 | 752. | Place, Imhof, et al., 2003 | 60. m/0.32 mm/1. μm, He; Program: 35C(5min) => 10C/min => 45C (5min) => 5C/min => 250C (10min) |
Capillary | SE-54 | 793. | Zimmermann and Schieberle, 2000 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(2min) => 40C/min => 60C => 6C/min => 180C 20C/min => 240C(10min) |
Capillary | SE-54 | 789. | Münch, Hofmann, et al., 1997 | 30. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 50C (2min) => 240C (10min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1581. | Botelho, Caldeira, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 2. min, 3.5 K/min, 180. C @ 25. min |
Capillary | Innowax | 1584. | Botelho, Caldeira, et al., 2007 | 30. m/0.25 mm/0.25 μm, H2, 45. C @ 5. min, 3.5 K/min, 210. C @ 20. min |
Capillary | HP-Innowax | 1544. | Quijano, Linares, et al., 2007 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 220. C @ 10. min |
Capillary | DB-Wax | 1544. | Osorio, Alarcon, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 220. C @ 20. min |
Capillary | LM-120 | 1585. | Pinto, Guedes, et al., 2006 | 50. m/0.25 mm/0.5 μm, 3. K/min, 240. C @ 30. min; Tstart: 50. C |
Capillary | OV-351 | 1539. | Bonvehí, 2005 | 50. m/0.32 mm/0.2 μm, He, 5. K/min; Tstart: 60. C; Tend: 220. C |
Capillary | DB-FFAP | 1554. | Colahan-Sederstrom and Peterson, 2005 | 30. m/0.25 mm/0.25 μm, N2, 40. C @ 2. min, 5. K/min, 230. C @ 6. min |
Capillary | Stabilwax | 1588. | Fang and Qian, 2005 | 30. m/0.32 mm/1. μm, N2, 40. C @ 2. min, 4. K/min, 230. C @ 10. min |
Capillary | DB-Wax | 1587. | Malliaa, Fernandez-Garcia, et al., 2005 | 60. m/0.32 mm/1. μm, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min |
Capillary | Carbowax 20M | 1549. | Verzera, Campisi, et al., 2005 | 60. m/0.25 mm/0.25 μm, He, 45. C @ 0.17 min, 2. K/min; Tend: 250. C |
Capillary | DB-Wax | 1588. | Wu, Zorn, et al., 2005 | 30. m/0.32 mm/0.25 μm, H2, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | ZB-Wax | 1579. | Wu, Zorn, et al., 2005 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | ZB-Wax | 1585. | Wu, Zorn, et al., 2005 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | DB-Wax | 1520. | Avsar, Karagul-Yuceer, et al., 2004 | 30. m/0.25 mm/0.25 μm, 40. C @ 5. min, 10. K/min, 200. C @ 15. min |
Capillary | ZB-Wax | 1572. | Ledauphin, Saint-Clair, et al., 2004 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 10. min, 1.8 K/min, 220. C @ 10. min |
Capillary | DB-Wax | 1580. | Mahajan, Goddik, et al., 2004 | 30. m/0.25 mm/0.5 μm, He, 40. C @ 2. min, 5. K/min, 230. C @ 10. min |
Capillary | DB-Wax Etr | 1556. | Ménager, Jost, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 3. K/min, 245. C @ 20. min |
Capillary | DB-Wax | 1555. | Aubert, Günata, et al., 2003 | 30. m/0.32 mm/0.5 μm, 40. C @ 3. min, 2. K/min, 245. C @ 20. min |
Capillary | DB-FFAP | 1520. | Karagül-Yüceer, Cadwallader, et al., 2002 | 30. m/0.25 mm/0.25 μm, 35. C @ 5. min, 10. K/min, 200. C @ 30. min |
Capillary | DB-FFAP | 1547. | Karagül-Yüceer, Cadwallader, et al., 2002 | 30. m/0.25 mm/0.25 μm, 35. C @ 5. min, 10. K/min, 200. C @ 30. min |
Capillary | Supelcowax-10 | 1571. | Moreira, Trugo, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 3. K/min, 230. C @ 30. min; Tstart: 50. C |
Capillary | DB-Wax | 1556. | Karagül-Yüceer, Drake, et al., 2001 | 30. m/0.25 mm/0.25 μm, 35. C @ 5. min, 10. K/min, 200. C @ 30. min |
Capillary | AT-Wax | 1556. | Pino, Marbot, et al., 2001 | 60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min |
Capillary | CP-Wax 52CB | 1549. | Verzera, Campisi, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 45. C @ 0.17 min, 2. K/min; Tend: 250. C |
Capillary | DB-FFAP | 1573. | Charles, Martin, et al., 2000 | 30. m/0.32 mm/0.25 μm, H2, 40. C @ 2. min, 5. K/min; Tend: 240. C |
Capillary | DB-Wax | 1575. | Moio, Piombino, et al., 2000 | 30. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 210. C |
Capillary | DB-Wax | 1576. | Moio, Piombino, et al., 2000 | 30. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 210. C |
Capillary | DB-Wax | 1564. | Cha, Kim, et al., 1998 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min |
Capillary | DB-Wax | 1575. | Moio and Addeo, 1998 | 30. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 210. C |
Capillary | DB-Wax | 1576. | Moio and Addeo, 1998 | 30. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 210. C |
Capillary | DB-Wax | 1575. | Moio and Addeo, 1998 | 30. m/0.32 mm/1. μm, H2, 3. K/min; Tstart: 40. C; Tend: 210. C |
Capillary | FFAP | 1567. | Ott, Fay, et al., 1997 | 30. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min |
Capillary | DB-Wax | 1574. | Shimoda, Peralta, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 230. C |
Capillary | DB-Wax | 1571. | Shimoda, Wu, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 230. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | FFAP | 1558. | Frauendorfer and Schieberle, 2006 | 25. m/0.32 mm/0.2 μm, He; Program: 40C(1min) => 40C/min => 60C(1min) => 6C/min => 180C => 15C/min => 240C |
Capillary | DB-Wax | 1584. | Selli, Canbas, et al., 2006 | 30. m/0.32 mm/0.5 μm, H2; Program: 60C(3min) => 2C/min => 220C => 3C/min => 245C (20min) |
Capillary | DB-Wax | 1584. | Selli, Canbas, et al., 2006, 2 | 30. m/0.32 mm/0.5 μm, H2; Program: 60C(3min) => 2C/min => 220C => 3C/min => 245C(20min) |
Capillary | FFAP | 1595. | Ranau and Steinhart, 2005 | 60. m/0.25 mm/0.5 μm, He; Program: 50C(3min) => 3C/min => 100C => 10C/min => 220C (13.5min) |
Capillary | DB-Wax | 1556. | Ferrari, Lablanquie, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 35C(0.7min) => 20C/min => 70C => 4C/min => 240C |
Capillary | DB-Wax | 1584. | Selli, Cabaroglu, et al., 2004 | 30. m/0.32 mm/0.5 μm, H2; Program: 60C(3min) => 2C/min => 220C => 3C/min => 245C (20min) |
Capillary | Carbowax 20M | 1608. | Boido, Lloret, et al., 2003 | 25. m/0.32 mm/0.25 μm, H2; Program: 40C (8min) => 3C/min => 180C => 20C/min => 230C |
Capillary | DB-Wax | 1553. | Cantergiani, Brevard, et al., 2001 | 30. m/0.25 mm/0.25 μm; Program: 20C(30s) => fast => 60C => 4C/min => 220C (20min) |
Capillary | DB-FFAP | 1562. | Rychlik and Bosset, 2001 | 30. m/0.32 mm/0.25 μm, He; Program: 35C(2min) => 40C/min => 60C (2min) => 5C/min => 240C |
Capillary | DB-Wax | 1570. | Ziegleder, 2001 | He; Column length: 60. m; Column diameter: 0.25 mm; Program: 45C(4min) => 30C/min => 60C (5min) => 3C/min => 220C (40min) |
Capillary | FFAP | 1571. | Zimmermann and Schieberle, 2000 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(2min) => 40C/min => 60C => 6C/min => 180C 20C/min => 240C(10min) |
Capillary | FFAP | 1565. | Kubícková and Grosch, 1997 | 30. m/0.32 mm/0.25 μm; Program: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 230C (10min) |
Capillary | FFAP | 1548. | Münch, Hofmann, et al., 1997 | 30. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 60C (2min) => 240C (10min) |
Capillary | FFAP | 1578. | Yasuhara, 1987 | 50. m/0.25 mm/0.25 μm, He; Program: 20C (5min) => 2C/min => 70C => 4C/min => 210C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | VF-5 MS | 774. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
Capillary | VF-5 MS | 779. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
Capillary | HP-5 MS | 758. | Pino, Marquez, et al., 2010 | 30. m/0.32 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 240. C @ 10. min |
Capillary | HP-5 MS | 753. | Radulovic, Blagojevic, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
Capillary | RTX-5 | 738. | Berdague, Tournayre, et al., 2007 | 60. m/0.32 mm/1. μm, 40. C @ 5. min, 4. K/min, 205. C @ 5. min |
Capillary | 5 % Phenyl methyl siloxane | 758. | Ramirez R. and Cava R., 2007 | 30. m/0.25 mm/1. μm, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min |
Capillary | SPB-5 | 744. | Pino, Marquez, et al., 2006 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
Capillary | HP-5 | 803.9 | 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 | MDN-5 | 797. | van Loon, Linssen, et al., 2005 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min, 270. C @ 5. min |
Capillary | MDN-5 | 775. | van Loon, Linssen, et al., 2005 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min, 270. C @ 5. min |
Capillary | HP-5 | 790. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | HP-5 | 790. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | HP-5 | 793. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | HP-5 | 793. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | OV-101 | 780. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | SPB-5 | 741. | Sebastian, Viallon-Fernandez, et al., 2003 | 60. m/0.32 mm/1.0 μm, Helium, 3. K/min; Tstart: 30. C; Tend: 230. C |
Capillary | RSL-200 | 739. | Ngassoum, Jirovetz, et al., 2001 | 30. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 6. K/min, 280. C @ 5. min |
Capillary | DB-5 | 775. | Kotseridis and Baumes, 2000 | 30. m/0.32 mm/0.5 μm, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min |
Capillary | DB-5 | 775. | Kotseridis and Baumes, 2000 | 30. m/0.32 mm/0.5 μm, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min |
Capillary | BP-5 | 796. | Lopez, Ferreira, et al., 1999 | 50. m/0.32 mm/1. μm, He, 40. C @ 5. min, 2. K/min; Tend: 190. C |
Capillary | DB-5 | 753. | Kondjoyan, Viallon, et al., 1997 | 60. m/0.32 mm/1. μm, 40. C @ 5. min, 3. K/min, 200. C @ 2. min |
Capillary | DB-1 | 723. | Robacker and Bartelt, 1997 | 30. m/0.32 mm/0.5 μm, He, 35. C @ 1. min, 10. K/min; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 758. | Pino, Marquez, et al., 2010 | 30. m/0.32 mm/0.25 μm, Helium; Program: not specified |
Capillary | CP-Sil 5 Cb | 731. | Collin, Nizet, et al., 2008 | 50. m/0.32 mm/1.20 μm, Nitrogen; Program: 40 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min) |
Capillary | CP-Sil5 CB MS | 731. | Iraqi, Vermeulen, et al., 2005 | 50. m/0.32 mm/1.2 μm; Program: 36C(2min) => 20C/min => 85C => 1C/min => 145C => 3C/min => 250C(30min) |
Capillary | HP-5 | 757. | Garcia-Estaban, Ansorena, et al., 2004 | 50. m/0.32 mm/1.05 μm; Program: 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min) |
Capillary | DB-5 | 757. | Garcia-Estaban, Ansorena, et al., 2004, 2 | 50. m/0.32 mm/1.05 μm; Program: 40C(10min) => 5C/min => 200C => 20C/min => 250C (5min) |
Capillary | SE-30 | 756. | Vinogradov, 2004 | Program: not specified |
Capillary | SPB-5 | 744. | Begnaud, Pérès, et al., 2003 | 60. m/0.32 mm/1. μm; Program: not specified |
Capillary | HP-5MS | 790. | Martí, Mestres, et al., 2003 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(5min) => 2C/min => 120C => 10C/min => 210C (30min) |
Capillary | HP-5 | 767. | Timón, Ventanas, et al., 1998 | 50. m/0.32 mm/0.52 μm, He; Program: 35 0C 10 0C/min -> 200 0C (20 min) 5 0C/min -> 230 0C (50 min) |
Capillary | DB-5 | 770. | Mateo, Aguirrezábal, et al., 1997 | 50. m/0.32 mm/0.25 μm, He; Program: 40C(10min) => 3C/min => 95C => 10C/min => 270C(10min) |
Capillary | DB-5 | 765. | 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 | 758. | Mateo and Zumalacárregui, 1996 | 50. m/0.32 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 95C => 10C/min => 270C (10min) |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-FFAP | 1586. | Wanakhachornkrai and Lertsiri, 9999 | 25. m/0.32 mm/0.50 μm, Helium, 15. K/min; Tstart: 45. C; Tend: 220. C |
Capillary | DB-Wax | 1552. | Onishi, Inoue, et al., 2011 | 60. m/0.25 mm/0.25 μm, Helium, 50. C @ 2. min, 3. K/min, 220. C @ 20. min |
Capillary | FFAP | 1546. | Piyachaiseth, Jirapakkul, et al., 2011 | 60. m/0.25 mm/0.25 μm, Helium, 45. C @ 1. min, 5. K/min, 220. C @ 5. min |
Capillary | VF-Wax MS | 1579. | Duarte, Dias, et al., 2010 | 60. m/0.25 mm/0.25 μm, Helium, 60. C @ 5. min, 3. K/min, 220. C @ 25. min |
Capillary | HP-Innowax | 1585. | 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 | CP-Wax 52CB | 1570. | Audino, Alzogaray, et al., 2007 | He, 50. C @ 2. min, 6. K/min, 220. C @ 20. min; Column length: 30. m; Phase thickness: 0.32 μm |
Capillary | CP-Wax 52CB | 1572. | Povolo, Contarini, et al., 2007 | 60. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min |
Capillary | RTX-Wax | 1552. | Prososki, Etzel, et al., 2007 | 30. m/0.25 mm/0.5 μm, He, 40. C @ 5. min, 10. K/min, 220. C @ 10. min |
Capillary | DB-Wax | 1555. | Xu, Fan, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 230. C @ 5. min |
Capillary | DB-Wax | 1555. | Fan and Qian, 2006 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 230. C @ 15. min |
Capillary | DB-Wax | 1585. | Fan and Qian, 2006, 2 | 30. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min |
Capillary | DB-Wax | 1561. | Kishimoto, Wanikawa, et al., 2006 | 15. m/0.32 mm/0.25 μm, He, 6. K/min, 230. C @ 20. min; Tstart: 40. C |
Capillary | HP-Innowax | 1553. | Komes, Ulrich, et al., 2006 | 30. m/0.25 mm/0.5 μm, He, 40. C @ 3. min, 2. K/min, 200. C @ 15. min |
Capillary | DB-Wax | 1572. | Fan and Qian, 2005 | 30. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 4. K/min, 230. C @ 5. min |
Capillary | Carbowax 20M | 1569. | de la Fuente, Martinez-Castro, et al., 2005 | 50. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min, 190. C @ 30. min |
Capillary | Stabilwax DA | 1592. | Nogueira, Lubachevsky, et al., 2005 | 60. m/0.25 mm/0.5 μm, 40. C @ 5. min, 5. K/min; Tend: 180. C |
Capillary | ZB-Wax | 1571. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | ZB-Wax | 1575. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | ZB-Wax | 1579. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | ZB-Wax | 1585. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Capillary | ZB-Wax | 1579. | Wu, Krings, et al., 2005 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 10. min |
Capillary | DB-Wax | 1588. | Culleré, Escudero, et al., 2004 | 30. m/0.32 mm/0.5 μm, H2, 40. C @ 5. min, 4. K/min; Tend: 200. C |
Capillary | HP-Innowax | 1584. | Soria, Gonzalez, et al., 2004 | 50. m/0.2 mm/0.2 μm, He, 45. C @ 2. min, 4. K/min, 190. C @ 50. min |
Capillary | DB-Wax | 1583. | Alves and Franco, 2003 | 30. m/0.25 mm/0.5 μm, H2, 50. C @ 10. min, 3. K/min, 200. C @ 10. min |
Capillary | DB-Wax | 1557. | Lee and Noble, 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min, 185. C @ 20. min |
Capillary | DB-Wax | 1588. | López, Ortín, et al., 2003 | 30. m/0.32 mm/0.5 μm, H2, 40. C @ 5. min, 4. K/min; Tend: 200. C |
Capillary | TC-Wax | 1555. | Miyazawa and Okuno, 2003 | He, 4. K/min, 250. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 80. C |
Capillary | DB-Wax | 1570. | Tanaka, Yamauchi, et al., 2003 | 30. m/0.25 mm/0.25 μm, 30. C @ 1. min, 4. K/min; Tend: 250. C |
Capillary | DB-Wax | 1571. | Tanaka, Yamauchi, et al., 2003 | 30. m/0.25 mm/0.25 μm, 30. C @ 1. min, 4. K/min; Tend: 250. C |
Capillary | Supelcowax-10 | 1565. | Vichi, Castellote, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
Capillary | HP-FFAP | 1586. | Wanakhachornkrai and Lertsiri, 2003 | 25. m/0.32 mm/0.5 μm, He, 15. K/min; Tstart: 45. C; Tend: 220. C |
Capillary | DB-Wax | 1588. | Ferreira, Ortín, et al., 2002 | 30. m/0.32 mm/0.5 μm, H2, 40. C @ 5. min, 4. K/min; Tend: 200. C |
Capillary | FFAP | 1535. | Lecanu, Ducruet, et al., 2002 | 30. m/0.32 mm/1. μm, He, 35. C @ 3. min, 5. K/min; Tend: 240. C |
Capillary | HP-FFAP | 1535. | Qian and Reineccius, 2002 | 25. m/0.32 mm/0.52 μm, 60. C @ 1. min, 5. K/min, 240. C @ 5. min |
Capillary | DB-Wax | 1554. | Umano, Hagi, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
Capillary | DB-Wax | 1584. | Aznar, López, et al., 2001 | 30. m/0.32 mm/0.5 μm, H2, 40. C @ 5. min, 4. K/min, 200. C @ 60. min |
Capillary | DB-Wax | 1584. | Ferreira, Aznar, et al., 2001 | 30. m/0.32 mm/0.5 μm, H2, 40. C @ 5. min, 4. K/min, 200. C @ 60. min |
Capillary | DB-Wax | 1535. | Wei, Mura, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 200. C |
Capillary | DB-Wax | 1565. | Kotseridis and Baumes, 2000 | 30. m/0.32 mm/0.5 μm, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min |
Capillary | DB-Wax | 1565. | Kotseridis and Baumes, 2000 | 30. m/0.32 mm/0.5 μm, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min |
Capillary | DB-Wax | 1524. | Parada, Duque, et al., 2000 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min |
Capillary | DB-Wax | 1535. | Parada, Duque, et al., 2000 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min |
Capillary | Carbowax 20M | 1568. | Lopez, Ferreira, et al., 1999 | 60. m/0.32 mm/0.5 μm, He, 40. C @ 5. min, 2. K/min; Tend: 190. C |
Capillary | DB-Wax | 1560. | Buttery and Ling, 1998 | 30. C @ 4. min, 2. K/min, 170. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm |
Capillary | Supelcowax-10 | 1587. | Campeanu, Burcea, et al., 1998 | 60. m/0.32 mm/0.5 μm, H2, 35. C @ 5. min, 5. K/min, 250. C @ 20. min |
Capillary | HP-Innowax | 1551. | Ong, Acree, et al., 1998 | 4. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 35. C; Tend: 250. C |
Capillary | DB-Wax | 1553. | Parada and Duque, 1998 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min |
Capillary | DB-Wax | 1561. | Parada and Duque, 1998 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min |
Capillary | DB-Wax | 1576. | Wada and Shibamoto, 1997 | He, 3. K/min, 200. C @ 40. min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 50. C |
Capillary | TC-Wax | 1578. | Shuichi, Masazumi, et al., 1996 | 80. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C |
Capillary | Carbowax 20M | 1535. | Kawakami, Kobayashi, et al., 1993 | He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C |
Capillary | Supelcowax-10 | 1579. | Hsieh, Williams, et al., 1989 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 1. K/min; Tend: 175. C |
Capillary | Carbowax 20M | 1560. | Mihara, Tateba, et al., 1988 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
Capillary | Carbowax 20M | 1570. | Mihara, Tateba, et al., 1988 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
Capillary | FFAP | 1555. | Vernin, Metzger, et al., 1988 | He, 60. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tend: 240. C |
Capillary | Carbowax 20M | 1560. | Mihara, Tateba, et al., 1987 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
Capillary | Carbowax 20M | 1570. | Mihara, Tateba, et al., 1987 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | EC-1000 | 1600. | Delabre and Bendall, 9999 | Program: not specified |
Capillary | DB-Wax | 1566. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | DB-Wax | 1568. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | CP-Wax 52 CB | 1573. | Povolo, Cabassi, et al., 2011 | Program: not specified |
Capillary | DB-Wax | 1566. | Sampaio, Garruti, et al., 2011 | 30. m/0.25 mm/0.25 μm, Hydrogen; Program: 35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min) |
Capillary | DB-Wax | 1533. | Parker, Tsormpatsidis, et al., 2010 | Program: not specified |
Capillary | Stabilwax | 1577. | Chinnici, Guerrero, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: 35 0C 3 0C/min -> 100 0C 5 0C/min -> 240 0C (10 min) |
Capillary | Polyethylene glycol (Free Fatty Acid Phase) | 1564. | Harraca, Syed, et al., 2009 | Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | Polyethylene glycol (Free Fatty Acid Phase) | 1570. | Harraca, Syed, et al., 2009 | Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | Polyethylene glycol (Free Fatty Acid Phase) | 1571. | Harraca, Syed, et al., 2009 | Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | FFAP | 1538. | Frauendorfer and Schieberle, 2008 | Helium; Program: not specified |
Capillary | DB-Wax | 1618. | Yongsheng, Hua, et al., 2008 | 30. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (4 min) 3 0C/min -> 50 0C 5 0C/min -> 120 0C 7 0C/min -> 175 0C 10 0C/min -> 230 0C (8 min) |
Capillary | DB-FFAP | 1563. | Lasekan, Buettner, et al., 2007 | 30. m/0.32 mm/0.25 μm; Program: 35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 10C/min => 230C(10min) |
Capillary | DB-Wax | 1568. | Tian, Zhang, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min) |
Capillary | HP-Innowax | 1597. | Weldegergis B.T., Tredoux A.G.J., et al., 2007 | 30. m/0.25 mm/0.5 μm, He; Program: 30C(2min) => 4C/min => 130C => 8C/min => 250C(5min) |
Capillary | DB-Wax | 1566. | Krings, Zelena, et al., 2006 | 30. m/0.32 mm/0.25 μm, He; Program: 45C(5min) => 5C/min => 150C => 10C/min => 240C (10min) |
Capillary | DB-Wax | 1568. | Krings, Zelena, et al., 2006 | 30. m/0.32 mm/0.25 μm, He; Program: 45C(5min) => 5C/min => 150C => 10C/min => 240C (10min) |
Capillary | Carbowax 20M | 1549. | Editorial paper, 2005 | Program: not specified |
Capillary | Carbowax 20M | 1571. | Editorial paper, 2005 | Program: not specified |
Capillary | Carbowax 20M | 1594. | Vinogradov, 2004 | Program: not specified |
Capillary | CP-WAX 57CB | 1565. | Martí, Mestres, et al., 2003 | 50. m/0.25 mm/0.2 μm, He; Program: 40C(10min) => 5C/min => 100C => 3C/min => 180C => 20C/min => 210C (10min) |
Capillary | TRWAX | 1590. | Torrens, 2002 | 60. m/0.25 mm/0.25 μm, He; Program: not specified |
Capillary | DB-Wax | 1563. | Mayorga, Knapp, et al., 2001 | 30. m/0.25 mm/0.25 μm; Program: 50C(4min) => 4C/min => 130C => 1C/min => 190C => 4C/min => 220C(20min) |
Capillary | DB-Wax | 1569. | Mayorga, Knapp, et al., 2001 | 30. m/0.25 mm/0.25 μm; Program: 50C(4min) => 4C/min => 130C => 1C/min => 190C => 4C/min => 220C(20min) |
Capillary | Innowax | 1591. | Özcan, Akgül, et al., 2001 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 200C(10min) => 1C/min => 240C |
Capillary | FFAP | 1560. | Lambert, Demazeau, et al., 1999 | 30. m/0.32 mm/0.25 μm; Program: not specified |
Capillary | DB-Wax | 1570. | Ziegleder, 1998 | He; Column length: 60. m; Column diameter: 0.25 mm; Program: 45C(4min) => 30C/min => 60C (5min) => 3C/min => 220C(40min) |
Capillary | DB-FFAP | 1557. | Guth, 1997 | 30. m/0.32 mm/0.25 μm; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) |
Capillary | FFAP | 1561. | Schieberle and Grosch, 1994 | He; Column length: 30. m; Column diameter: 0.32 mm; Program: 35C => 40C/min => 60C(2min) => 4C/min => 240C |
References
Go To: Top, 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, 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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Konicek, J.; Wadso, I.,
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Vapour pressures and critical temperatures and critical pressures of some alkanoic acids: C1 to C10,
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Heats of organic reactions. XIII. Heats of hydrolysis of some acid anhydrides,
J. Am. Chem. Soc., 1942, 64, 1747-17. [all data]
Guthrie and Cullimore, 1980
Guthrie, J.P.; Cullimore, P.A.,
Effect of the acyl substituent on the equilibrium constant for hydration of esters,
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Holmes and Lossing, 1980
Holmes, J.L.; Lossing, F.P.,
Gas-phase heats of formation of keto and enol ions of carbonyl compounds.,
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Watanabe, Yokoyama, et al., 1973
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Lone pair ionization potentials of carboxylic acids determined by He(I) photoelectron spectroscopy,
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Thomas, 1972
Thomas, R.K.,
Photoelectron spectroscopy of hydrogen-bonded systems: spectra of monomers, dimers and mixed complexes of carboxylic acides,
Proc. R. Soc. London A:, 1972, 331, 249. [all data]
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Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
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Sustmann and Trill, 1972
Sustmann, R.; Trill, H.,
Photoelektronenspektroskopische Bestimmung von Substituenten-Effekten. II. α,β-ungesattigte Carbonester,
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Holmes, Lossing, et al., 1991
Holmes, J.L.; Lossing, F.P.; Mayer, P.M.,
Heats of formation of oxygen-containing organic free radicals from appearance energy measurements,
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Umano, Shoji, et al., 1986
Umano, K.; Shoji, A.; Hagi, Y.; Shibamoto, T.,
Volatile constituents of peel of quince fruit, Cydonia oblonga Miller,
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. [all data]
Colahan-Sederstrom and Peterson, 2005
Colahan-Sederstrom, P.M.; Peterson, D.G.,
Inhibition of key aroma compound generated during ultrahigh-temperature processing of bovine milk via epicatechin addition,
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Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
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Wu, S.; Zorn, H.; Krings, U.; Berger, R.G.,
Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr.,
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Bruna, Hierro, et al., 2003
Bruna, J.M.; Hierro, E.M.; de la Hoz, L.; Mottram, D.S.; Fernández, M.; Ordóñez, J.A.,
Changes in selected biochemical and sensory parameters as affected by the superficial inoculation of Penicillium camemberti on dry fermented sausages,
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. [all data]
Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C.,
Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r
. [all data]
Bartelt, 1997
Bartelt, R.J.,
Calibration of a commercial solid-phase microextraction device for measuring headspace concentrations of organic volatiles,
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Place, Imhof, et al., 2003
Place, R.B.; Imhof, M.; Teuber, M.; Olivier Bosset, J.,
Distribution of the volatile (flavour) compounds in Raclette cheese produced with different staphylococci in the smear,
Mitt. Lebensmittelunters. Hyg., 2003, 94, 192-211. [all data]
Zimmermann and Schieberle, 2000
Zimmermann, M.; Schieberle, P.,
Important odorants of sweet bell pepper powder (Capsicum annuum cv. annuum): differences between samples of Hungarian and Morrocan origin,
Eur. Food Res. Technol., 2000, 211, 3, 175-180, https://doi.org/10.1007/s002170050019
. [all data]
Münch, Hofmann, et al., 1997
Münch, P.; Hofmann, T.; Schieberle, P.,
Comparison of key odorants generated by thermal treatment of commercial and self-prepared yeast extracts: influence of the amino acid composition on odorant formation,
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Botelho, Caldeira, et al., 2007
Botelho, G.; Caldeira, I.; Mendes-Faia, A.; Clímaco, M.C.,
Evaluation of two quantitative gas chromatography-olfactometry methods for clonal red wines differentiation,
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. [all data]
Quijano, Linares, et al., 2007
Quijano, C.E.; Linares, D.; Pino, J.A.,
Changes in volatile compounds of fermented cereza agria [Phyllanthus acidus (L.) Skeels] fruit,
Flavour Fragr. J., 2007, 22, 5, 392-394, https://doi.org/10.1002/ffj.1810
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Osorio, Alarcon, et al., 2006
Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C.,
Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. P.),
J. Agric. Food Chem., 2006, 54, 2, 509-516, https://doi.org/10.1021/jf052098c
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Pinto, Guedes, et al., 2006
Pinto, A.B.; Guedes, C.M.; Moreira, R.F.A.; de Maria, C.A.B.,
Volatile constituents from headspace and aqueous solution of genipap (Genipa americana) fruit isolated by the solid-phase extraction method,
Flavour Fragr. J., 2006, 21, 3, 488-491, https://doi.org/10.1002/ffj.1623
. [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
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Fang and Qian, 2005
Fang, Y.; Qian, M.,
Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA),
Flavour Fragr. J., 2005, 20, 1, 22-29, https://doi.org/10.1002/ffj.1551
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Malliaa, Fernandez-Garcia, et al., 2005
Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O.,
Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses,
Int. Dairy J., 2005, 15, 6-9, 741-758, https://doi.org/10.1016/j.idairyj.2004.11.007
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Verzera, Campisi, et al., 2005
Verzera, A.; Campisi, S.; Zappalá, M.,
SUPELCO. Using SPME-GC-MS to characterize volatile components of honey as indicators of botanical origin, 2005, retrieved from http://www.sigmaaldrich.com/Brands/SupelcoHome/TheReporter.html. [all data]
Avsar, Karagul-Yuceer, et al., 2004
Avsar, Y.K.; Karagul-Yuceer, Y.; Drake, M.A.; Singh, T.K.; Yoon, Y.; Cadwallader, K.R.,
Characterization of nutty flavor in cheddar cheese,
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. [all data]
Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D.,
Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry,
J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y
. [all data]
Mahajan, Goddik, et al., 2004
Mahajan, S.S.; Goddik, L.; Qian, M.C.,
Aroma Compounds in Sweet Whey Powder,
J. Dairy Sci., 2004, 87, 12, 4057-4063, https://doi.org/10.3168/jds.S0022-0302(04)73547-X
. [all data]
Ménager, Jost, et al., 2004
Ménager, I.; Jost, M.; Aubert, C.,
Changes in physicochemical characteristics and volatile constituents of strawberry (Cv. Cigaline) during maturation,
J. Agric. Food Chem., 2004, 52, 5, 1248-1254, https://doi.org/10.1021/jf0350919
. [all data]
Aubert, Günata, et al., 2003
Aubert, C.; Günata; Ambid, C.; Baumes, R.,
Changes in physicochemical characteristics and volatile constituents of yellow- and white-fleshed nectarines during maturation and artificial ripening,
J. Agric. Food Chem., 2003, 51, 10, 3083-3091, https://doi.org/10.1021/jf026153i
. [all data]
Karagül-Yüceer, Cadwallader, et al., 2002
Karagül-Yüceer, Y.; Cadwallader, K.R.; Drake, M.A.,
Volatile flavor components of stored nonfat dry milk,
J. Agric. Food Chem., 2002, 50, 2, 305-312, https://doi.org/10.1021/jf010648a
. [all data]
Moreira, Trugo, et al., 2002
Moreira, R.F.A.; Trugo, L.C.; Pietroluongo, M.; de Maria, C.A.B.,
Flavor composition of cashew (Anacardium occidentale) and marmeleiro (Croton species) honeys,
J. Agric. Food Chem., 2002, 50, 26, 7616-7621, https://doi.org/10.1021/jf020464b
. [all data]
Karagül-Yüceer, Drake, et al., 2001
Karagül-Yüceer, Y.; Drake, M.; Cadwallader, K.R.,
Aroma-active components of nonfat dry milk,
J. Agric. Food Chem., 2001, 49, 6, 2948-2953, https://doi.org/10.1021/jf0009854
. [all data]
Verzera, Campisi, et al., 2001
Verzera, A.; Campisi, S.; Zappalá, M.; Bonaccorsi, I.,
SPME-GC-MS analysis of honey volatile components for the characterization of different floral origin,
Am. Lab. Fairfield Conn., 2001, 33, 15, 18-21. [all data]
Charles, Martin, et al., 2000
Charles, M.; Martin, B.; Ginies, C.; Etievant, P.; Coste, G.; Guichard, E.,
Potent aroma compounds of two red wine vinegars,
J. Agric. Food Chem., 2000, 48, 1, 70-77, https://doi.org/10.1021/jf9905424
. [all data]
Moio, Piombino, et al., 2000
Moio, L.; Piombino, P.; Addeo, F.,
Odour-impact compounds of Gorgonzola cheese,
J. Dairy Res., 2000, 67, 2, 273-285, https://doi.org/10.1017/S0022029900004106
. [all data]
Cha, Kim, et al., 1998
Cha, Y.J.; Kim, H.; Cadwallader, K.R.,
Aroma-active compounds in Kimchi during fermentation,
J. Agric. Food Chem., 1998, 46, 5, 1944-1953, https://doi.org/10.1021/jf9706991
. [all data]
Moio and Addeo, 1998
Moio, L.; Addeo, F.,
Grana Padano cheese aroma,
J. Dairy Res., 1998, 65, 2, 317-333, https://doi.org/10.1017/S0022029997002768
. [all data]
Ott, Fay, et al., 1997
Ott, A.; Fay, L.B.; Chaintreau, A.,
Determination and origin of the aroma impact compounds of yogurt flavor,
J. Agric. Food Chem., 1997, 45, 3, 850-858, https://doi.org/10.1021/jf960508e
. [all data]
Shimoda, Peralta, et al., 1996
Shimoda, M.; Peralta, R.R.; Osajima, Y.,
Headspace gas analysis of fish sauce,
J. Agric. Food Chem., 1996, 44, 11, 3601-3605, https://doi.org/10.1021/jf960345u
. [all data]
Shimoda, Wu, et al., 1996
Shimoda, M.; Wu, Y.; Osajima, Y.,
Aroma compounds from aqueous solution of Haze (Rhus succedanea) honey determined by adsorptive column chromatography,
J. Agric. Food Chem., 1996, 44, 12, 3913-3918, https://doi.org/10.1021/jf9601168
. [all data]
Frauendorfer and Schieberle, 2006
Frauendorfer, F.; Schieberle, P.,
Identification of the key aroma compounds in Cocoa powder based on molecular sensoly correlations,
J. Agr. Food Chem., 2006, 54, 15, 5521-5529, https://doi.org/10.1021/jf060728k
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Selli, Canbas, et al., 2006
Selli, S.; Canbas, A.; Cabaroglu, T.; Erten, H.; Gunata, Z.,
Aroma components of cv. Muscat of Bornova wines and influence of skin contact treatment,
Food Chem., 2006, 94, 3, 319-326, https://doi.org/10.1016/j.foodchem.2004.11.019
. [all data]
Selli, Canbas, et al., 2006, 2
Selli, S.; Canbas, A.; Cabaroglu, T.; Erten, H.; Lepoutre, J.-P.; Gunata, Z.,
Effect of skin contact on the free and bound aroma compounds of the white wine of Vitis vinifera L. cv Narince,
Food Control, 2006, 17, 1, 75-82, https://doi.org/10.1016/j.foodcont.2004.09.005
. [all data]
Ranau and Steinhart, 2005
Ranau, R.; Steinhart, H.,
Identification and evaluation of volatile odor-active pollutants from different odor emission sources in the food industry,
Eur. Food Res. Technol., 2005, 220, 2, 226-231, https://doi.org/10.1007/s00217-004-1073-4
. [all data]
Ferrari, Lablanquie, et al., 2004
Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E.,
Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation,
J. Agric. Food Chem., 2004, 52, 18, 5670-5676, https://doi.org/10.1021/jf049512d
. [all data]
Selli, Cabaroglu, et al., 2004
Selli, S.; Cabaroglu, T.; Canbas, A.; Erten, H.; Nurgel, C.; Lepoutre, J.P.; Gunata, Z.,
Volatile composition of red wine from cv. Kalecik Karasi grown in central Anatolia,
Food Chem., 2004, 85, 2, 207-213, https://doi.org/10.1016/j.foodchem.2003.06.008
. [all data]
Boido, Lloret, et al., 2003
Boido, E.; Lloret, A.; Medina, K.; Fariña, L.; Carrau, f.; Versini, G.; Dellacassa, E.,
Aroma composition of Vitis vinifera Cv. Tannat: the typical red wine from Uruguay,
J. Agric. Food Chem., 2003, 51, 18, 5408-5413, https://doi.org/10.1021/jf030087i
. [all data]
Cantergiani, Brevard, et al., 2001
Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amadò, R.; Yeretzian, C.,
Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect,
Eur. Food Res. Technol., 2001, 212, 6, 648-657, https://doi.org/10.1007/s002170100305
. [all data]
Rychlik and Bosset, 2001
Rychlik, M.; Bosset, J.O.,
Flavour and off-flavour compoundsof SwissGruy ere cheese. Evaluation of potent odorants,
Int. Dairy J., 2001, 11, 11-12, 895-901, https://doi.org/10.1016/S0958-6946(01)00108-X
. [all data]
Ziegleder, 2001
Ziegleder, G.,
Odorous compounds in paperboard as influenced by recycled material and storage,
Packag. Technol. Sci., 2001, 14, 4, 131-136, https://doi.org/10.1002/pts.541
. [all data]
Kubícková and Grosch, 1997
Kubícková, J.; Grosch, W.,
Evaluation of potent odorants of camembert cheese by dilution and concentration techniques,
Int. Dairy J., 1997, 7, 1, 65-70, https://doi.org/10.1016/S0958-6946(96)00044-1
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Yasuhara, 1987
Yasuhara, A.,
Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry,
J. Chromatogr., 1987, 387, 371-378, https://doi.org/10.1016/S0021-9673(01)94539-X
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Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D.,
Volatile constituents of the giant pufball mushroom (Calvatia gigantea),
Leffingwell Rep., 2011, 4, 1-17. [all data]
Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D.,
Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028
. [all data]
Radulovic, Blagojevic, et al., 2009
Radulovic, N.S.; Blagojevic, P.D.; Palic, R.M.; Zlatkovic, B.K.; Stevanovic, B.M.,
Volatiles from vegetative organs of the paleoendemic resurrection plants Ramonda serbica Panc. and Ramonda nathaliae Panc. at Petrov,
J. Serb. Chem. Soc., 2009, 74, 1, 35-44, https://doi.org/10.2298/JSC0901035R
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Berdague, Tournayre, et al., 2007
Berdague, J.L.; Tournayre, P.; Cambou, S.,
Novel multi-gas chromatography?olfactometry device and software for the identification of odour-active compounds,
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Ramirez R. and Cava R., 2007
Ramirez R.; Cava R.,
Volatile profiles of dry-cured meat products from three different Iberian x Duroc genotypes,
J. Agric. Food Chem., 2007, 55, 5, 1923-1931, https://doi.org/10.1021/jf062810l
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Pino, Marquez, et al., 2006
Pino, J.A.; Marquez, E.; Marbot, R.,
Volatile constituents from tea of roselle (Hibiscus sabdariffa L.),
Rev. CENIC Ciencias Quimicas, 2006, 37, 3, 127-129. [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]
van Loon, Linssen, et al., 2005
van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J.,
Identification and olfactometry of French fries flavour extracted at mouth conditions,
Food Chem., 2005, 90, 3, 417-425, https://doi.org/10.1016/j.foodchem.2004.05.005
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Zenkevich, 2005
Zenkevich, I.G.,
Experimentally measured retention indices., 2005. [all data]
Sebastian, Viallon-Fernandez, et al., 2003
Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L.,
Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding,
Sciences des Aliments, 2003, 23, 4, 497-511, https://doi.org/10.3166/sda.23.497-511
. [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 IE (evaluated) Recommended ionization energy Pc Critical pressure Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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