Octadecanoic acid


Condensed phase thermochemistry data

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

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-891. ± 2.kJ/molCcbLebedeva, 1964Hfusion =10.81±0.10 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Δcliquid-11280.1 ± 1.9kJ/molCcbAdriaanse, Dekker, et al., 1965Reanalyzed by Cox and Pilcher, 1970, Original value = -11279.4 ± 1.9 kJ/mol; Hfusion=63.0 kJ/mol; Corresponding Δfliquid = -948.0 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-11336.8 ± 2.1kJ/molCcbLebedeva, 1964Hfusion =10.81±0.10 kcal/mol; Corresponding Δfliquid = -891.28 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
Δfsolid-912. ± 11.kJ/molCcbMedard and Thomas, 1952Reanalyzed by Cox and Pilcher, 1970, Original value = -897.9 kJ/mol; Author's hf291_condensed=-223.8 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Δcsolid-11290.79kJ/molCcbShkaraputa, Danilenko, et al., 1984Corresponding Δfsolid = -937.33 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-11271. ± 13.kJ/molCcbSwain, Silbert, et al., 1964Corresponding Δfsolid = -956.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-11316. ± 11.kJ/molCcbMedard and Thomas, 1952Reanalyzed by Cox and Pilcher, 1970, Original value = -11331.9 kJ/mol; Author's hf291_condensed=-223.8 kcal/mol; Corresponding Δfsolid = -912.07 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcsolid-11298.kJ/molCcbEmery and Benedict, 1911Corresponding Δfsolid = -930. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
solid,1 bar435.6J/mol*KN/ASingleton, Ward, et al., 1950Extrapolation below 90 K, 64.4 J/mol*K.; DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
501.55298.15Schaake, van Miltenburg, et al., 1982T = 80 to 355 K.; DH
561.9298.15Singleton, Ward, et al., 1950T = 154 to 350 K.; DH

Phase change data

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

Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
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
Tboil634.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil631.15KN/AKrafft, 1880Uncertainty assigned by TRC = 5. K; TRC
Quantity Value Units Method Reference Comment
Tfus341. ± 3.KAVGN/AAverage of 31 out of 32 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple342.49KN/ASchaake, van Miltenburg, et al., 1982, 2Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple341.85KN/ASpizzichino, 1956Uncertainty assigned by TRC = 0.5 K; TRC
Ttriple342.65KN/ASingleton, Ward, et al., 1950, 2Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Ptriple4.2663×10-8barN/ASpizzichino, 1956Uncertainty assigned by TRC = 1.9998×10-8 bar; TRC
Quantity Value Units Method Reference Comment
Tc805.09KN/AD'Souza and Teja, 1987Uncertainty assigned by TRC = 3.5 K; Ambrose's procedure; TRC
Quantity Value Units Method Reference Comment
Pc13.2658barN/AD'Souza and Teja, 1987Uncertainty assigned by TRC = 0.85 bar; Ambrose's procedure; TRC
Quantity Value Units Method Reference Comment
Δsub204. ± 9.kJ/molTPDCappa, Lovejoy, et al., 2008AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
124.3364.AStephenson and Malanowski, 1987Based on data from 349. to 415. K.; AC
100.6472.AStephenson and Malanowski, 1987Based on data from 457. to 649. K.; AC
118.9 ± 2.0379.ME,TEde Kruif, Schaake, et al., 1982Based on data from 366. to 389. K.; AC
79.8515.ICramer, 1943AC

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
446.9 to 643.5.725443348.131-57.825Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
158.5291. to 309.TPTDChattopadhyay and Ziemann, 2005AC
158.296. to 319.TPTDChattopadhyay, Tobias, et al., 2001Experimental values based on the TPTD method are often inconsistent with values determined using other experimental methods; AC
166.5 ± 4.2336.MEDavies and Malpass, 1961Based on data from 331. to 340. K. See also Cox and Pilcher, 1970, 2.; AC
167. ± 4.2330.89VDavies and Malpass, 1961, 2ALS

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Method Reference Comment
61.300342.75N/ASato, Yoshimoto, et al., 1990DH
60.4338.3N/AMoore, Koelmel, et al., 2007AC
63.2342.8DSCMoreno, Cordobilla, et al., 2007AC
57.8344.1DSCTeixeira, Gonçalves da Silva, et al., 2006AC
50.93340.2ACYu, Meng, et al., 2000AC
61.21342.5N/ADomalski and Hearing, 1996AC
68.450342.65N/ASingleton, Ward, et al., 1950DH
64.643326.1N/AEykman, 1889DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
178.8342.75Sato, Yoshimoto, et al., 1990DH
1998.342.65Singleton, Ward, et al., 1950DH
198.326.1Eykman, 1889DH

Enthalpy of phase transition

ΔHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
61.208342.49crystaline, IliquidSchaake, van Miltenburg, et al., 1982DH

Entropy of phase transition

ΔStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
178.12342.49crystaline, IliquidSchaake, van Miltenburg, et al., 1982DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

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

Data compiled by: 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

Oleic Acid + Hydrogen = Octadecanoic acid

By formula: C18H34O2 + H2 = C18H36O2

Quantity Value Units Method Reference Comment
Δr-123.6 ± 1.6kJ/molChydRogers, Hoyte, et al., 1978liquid phase; solvent: Hexane; Authors gave two values
Δr-125.1 ± 0.8kJ/molChydRogers, Hoyte, et al., 1978liquid phase; solvent: Hexane; Authors gave two values

2Hydrogen + Linoelaidic acid = Octadecanoic acid

By formula: 2H2 + C18H32O2 = C18H36O2

Quantity Value Units Method Reference Comment
Δr-248.8 ± 0.5kJ/molChydRogers, Hoyte, et al., 1978liquid phase; solvent: Hexane

3Hydrogen + 9,12,15-Octadecatrienoic acid, (Z,Z,Z)- = Octadecanoic acid

By formula: 3H2 + C18H30O2 = C18H36O2

Quantity Value Units Method Reference Comment
Δr-380.2 ± 1.9kJ/molChydRogers, Hoyte, et al., 1978liquid phase; solvent: Hexane

9-Octadecenoic acid, (E)- + Hydrogen = Octadecanoic acid

By formula: C18H34O2 + H2 = C18H36O2

Quantity Value Units Method Reference Comment
Δr-120.2 ± 2.0kJ/molChydRogers, Hoyte, et al., 1978liquid phase; solvent: Hexane

2Hydrogen + 9,12-Octadecadienoic acid (Z,Z)- = Octadecanoic acid

By formula: 2H2 + C18H32O2 = C18H36O2

Quantity Value Units Method Reference Comment
Δr-254.4 ± 1.5kJ/molChydRogers, Hoyte, et al., 1978liquid phase; solvent: Hexane

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

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

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

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center, 1998.
NIST MS number 290961

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), NIST Subscription Links, References, Notes

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

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

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryBP-12179.Raina, Verma, et al., 200625. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 13. min; Tstart: 60. C
CapillaryBP-12161.Srivastava, Srivastava, et al., 200630. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 3. min; Tstart: 60. C
CapillarySPB-12192.Nagarajan, Rao, et al., 200130. m/0.32 mm/0.25 μm, He, 60. C @ 2. min, 2. K/min, 250. C @ 5. min

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryBP-12170.Khan, Srivastava, et al., 200325. m/0.25 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C (5min) => 3C/min => 245 C (5min)
CapillaryDB-5MS2170.Maia, Andrade, et al., 200030. m/0.25 mm/0.25 μm, He; Program: 40C => 2C/min => 60C => 4C/min => 260C

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS2188.Benkaci-Ali, Baaliouamer, et al., 200730. m/0.25 mm/0.25 μm, He, 60. C @ 8. min, 2. K/min, 250. C @ 30. min
CapillaryDB-52158.Wu, Zorn, et al., 200730. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryDB-52162.Wu, Zorn, et al., 200730. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryDB-12187.Rezazadeh, Hamedani, et al., 200630. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 240. C
CapillaryHP-52178.Rezazadeh, Hamedani, et al., 200625. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 240. C
CapillaryHP-5MS2180.Vujisic L., Vuckovic I., et al., 200630. m/0.25 mm/0.25 μm, H2, 4.3 K/min; Tstart: 50. C; Tend: 285. C
CapillaryDB-52180.Alves, Pinto, et al., 200530. m/0.25 mm/0.25 μm, H2, 5. K/min, 270. C @ 20. min; Tstart: 35. C
CapillaryDB-52166.bin Jantan, Yalvema, et al., 200525. m/0.25 mm/0.25 μm, N2, 75. C @ 10. min, 3. K/min, 210. C @ 1. min
CapillaryHP-5MS2172.Pino, Mesa, et al., 200530. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillarySE-302174.Tundis, Passalacqua, et al., 200530. m/0.25 mm/0.25 μm, He, 60. C @ 3. min, 16. K/min, 280. C @ 10. min
CapillaryDB-52157.Wu, Zorn, et al., 200530. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillarySPB-52172.Píno, Marbot, et al., 200430. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillarySPB-52172.Pino, Marbot, et al., 200430. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillarySPB-52173.Pino, Marbot, et al., 2004, 230. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillarySPB-52172.Pino, Marbot, et al., 200330. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryHP-52164.Flamini, Cioni, et al., 200230. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C
CapillarySPB-52172.Pino, Marbot, et al., 200230. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryHP-5MS2178.Skaltsa, Mavrommati, et al., 200130. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 280. C
CapillaryUltra-12139.Richmond and Pombo-Villar, 199825. m/0.32 mm/0.52 μm, He, 15. K/min, 320. C @ 10. min; Tstart: 35. C
CapillaryDB-12142.Johnson, Urso, et al., 199730. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
CapillaryUltra-12138.54Richmond and Pombo-Villar, 199725. m/0.32 mm/0.52 μm, 15. K/min, 320. C @ 10. min; Tstart: 35. C
PackedSE-302175.Perrigo and Peel, 1981N2, Chromosorb W, 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 1.8 m

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

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Column type Active phase I Reference Comment
CapillaryDB-52180.Özel, Gögüs, et al., 2006Program: not specified
CapillaryDB-52200.Beaulieu and Grimm, 200130. m/0.25 mm/0.25 μm, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min)
CapillaryHP-12137.Sing, Smadja, et al., 199250. m/0.32 mm/1.05 μm, He; Program: 20C(0.5min) => 60C => 4C/min => 250C

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax3181.Chung, Eiserich, et al., 1994He, 60. C @ 4. min, 3. K/min, 220. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm
CapillaryDB-Wax3136.Shiratsuchi, Shimoda, et al., 199460. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS2177.Xu, Han, et al., 201230. m/0.25 mm/0.25 μm, 60. C @ 2. min, 15. K/min, 300. C @ 10. min
CapillaryHP-5 MS2177.Xu, Han, et al., 201230. m/0.25 mm/0.25 μm, 60. C @ 2. min, 15. K/min, 300. C @ 10. min
CapillaryDB-5 MS2159.Stojanovic, RAdulovic, et al., 201130. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C
CapillaryHP-5 MS2161.Radulovic, Dordevic, et al., 201030. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C
CapillaryDB-12143.Xu, Tang, et al., 201030. m/0.25 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 220. C @ 2. min
CapillaryOV-12153.Nibret and Wink, 200930. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min, 300. C @ 10. min
CapillaryHP-5 MS2163.Radulovic, Blagojevic, et al., 200930. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C
CapillaryHP-12137.Wetwiayaklung, Thavanapong, et al., 200925. m/0.32 mm/0.17 μm, 50. C @ 5. min, 1. K/min, 260. C @ 5. min
CapillaryHP-5 MS2177.Xu, Han, et al., 200930. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 15. K/min, 300. C @ 10. min
CapillaryHP-5 MS2177.Xu, Han, et al., 200930. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 15. K/min, 300. C @ 10. min
CapillaryPE-52173.Pandey-Rai S., Mallavarapu G.R., et al., 200650. m/0.32 mm/0.25 μm, He, 100. C @ 1. min, 3. K/min; Tend: 280. C
CapillaryDB-52169.Senatore, Landolfi, et al., 200630. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min
CapillaryHP-52167.5Leffingwell and Alford, 200560. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min
CapillarySPB-52180.Pino, Marbot, et al., 200530. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryDB-52169.Senatore, Apostolides Arnold, et al., 200530. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min
CapillaryHP-52157.N/A30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryHP-52158.N/A30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryHP-52160.N/A30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryHP-52162.N/A30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryHP-52181.N/A30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
CapillaryDB-52178.JAvidnia, Mojab, et al., 200425. m/0.25 mm/0.25 μm, Nitrogen, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryDB-52172.Pino, Marbot, et al., 2003, 230. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 4. K/min, 280. C @ 40. min
CapillarySPB-52180.Pino, Marbot, et al., 2002, 230. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 4. K/min, 250. C @ 20. min
CapillaryDB-52170.Palmeira, Conserva, et al., 200130. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 270. C
CapillaryMethyl Silicone2137.Vendramini and Trugo, 200050. m/0.25 mm/0.5 μm, H2, 40. C @ 0.5 min, 4. K/min; Tend: 260. C
CapillaryHP-12152.Lopes, Koketsu, et al., 199925. m/0.32 mm/0.17 μm, H2, 40. C @ 5. min, 3. K/min; Tend: 260. C
CapillaryDB-5MS2168.Zoghbi, Andrade, et al., 199930. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryCross-Linked Methylsilicone2142.Bravo and Hotchkiss, 1993He, 35. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tend: 225. C
CapillaryUltra-12155.Okumura, 199125. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C
CapillarySE-542178.Bestmann, Classen, et al., 1988N2, 60. C @ 2. min, 6. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tend: 260. C

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

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Column type Active phase I Reference Comment
CapillaryRTX-5 MS2161.Nadaf, Halimi, et al., 201215. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (6 min) 5 0C/min -> 150 0C 10 0C/min -> 280 0C (3 min)
CapillarySiloxane, 5 % Ph2155.VOC BinBase, 2012Program: not specified
Capillary 2180.Karimi, Farmany, et al., 2011Program: not specified
CapillaryPolydimethyl siloxane, 5 % phenyl2155.Skogerson, Wohlgemuth, et al., 2011Program: not specified
CapillaryDB-52200.Yusuf and Bewaji, 2011Helium; Column length: 30. m; Column diameter: 0.32 mm; Program: not specified
CapillaryDB-12187.Xu, Tang, et al., 201030. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-12139.Delort and Jaquier, 200960. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (5 min) 3 0C/min -> 120 0C 5 0C/min -> 250 0C (3 min) 15 0C/min -> 300 0C (20 min)
CapillaryHP-12137.Wetwiayaklung, Thavanapong, et al., 200925. m/0.32 mm/0.17 μm; Program: not specified
CapillaryHP-52162.Zhao, Li, et al., 200830. m/0.25 mm/0.25 μm; Program: 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min)
CapillaryHP-52164.Zhao, Li, et al., 200830. m/0.25 mm/0.25 μm; Program: not specified
CapillaryHP-5MS2172.Formisano C., Senatore F., et al., 200630. m/0.25 mm/0.25 μm, He; Program: 40C(5min) => 2C/min => 250C(15min) => 10C/min => 270C
CapillaryHP-5MS2180.Alissandrakis, Kibaris, et al., 200530. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 2C/min => 180C => 10C/min => 250C(5min)
CapillaryPolydimethyl siloxane with 5 % Ph groups2173.Pino, Marbot, et al., 2005, 2Program: not specified
CapillaryHP-52177.Ansorena, Astiasarán, et al., 200030. m/0.25 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min)
CapillaryUltra-12140.Richmond and Pombo-Villar, 199825. m/0.32 mm/0.52 μm, He; Program: not specified
OtherMethyl Silicone2174.Ardrey and Moffat, 1981Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax3132.Dregus and Engel, 200360. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 4. K/min, 230. C @ 25. min
CapillaryTC-WAX FFS3120.Miyazawa, Maehara, et al., 2002He, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 240. C
CapillaryTC-Wax3130.Miyazawa, Kurose, et al., 2001He, 4. K/min, 250. C @ 47. min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 80. C
CapillaryDB-Wax3104.Hatsuko, Kazuko, et al., 1992He, 60. C @ 10. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 240. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-FFAP3181.Mebazaa, Mahmoudi, et al., 200930. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryDB-Wax3090.Hatsuko, Kazuko, et al., 1992He; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5MS352.98Chen, Keeran, et al., 200230. m/0.25 mm/0.5 μm, 40. C @ 1. min, 10. K/min; Tend: 310. C
CapillaryDB-1366.9Johnson, Urso, et al., 199730. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
CapillaryDB-5350.9Donnelly, Abdel-Hamid, et al., 199330. m/0.32 mm/0.25 μm, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min

Lee's RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryLM-5351.12Ré-Poppi and Santiago-Silva, 200530. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C (10min)

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription 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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Cox and Pilcher, 1970, 2
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Davies and Malpass, 1961, 2
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Rogers, Hoyte, et al., 1978
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Raina, Verma, et al., 2006
Raina, V.K.; Verma, S.C.; Dhawan, S.; Khan, M.; Ramesh, S.; Singh, S.C.; Yadav, A.; Srivastava, S.K., Essential oil composition of Murraya exotica from the plains of northern India, Flavour Fragr. J., 2006, 21, 1, 140-142, https://doi.org/10.1002/ffj.1547 . [all data]

Srivastava, Srivastava, et al., 2006
Srivastava, A.K.; Srivastava, S.K.; Syamsundar, K.V., Volatile composition of Curcuma angustifolia Roxb. rhizome from central and southern India, Flavour Fragr. J., 2006, 21, 3, 423-426, https://doi.org/10.1002/ffj.1680 . [all data]

Nagarajan, Rao, et al., 2001
Nagarajan, S.; Rao, L.J.M.; Guirudutt, K.N., Chemical composition of the volatiles of Decalepis hamiltonii (Wight Arn), Flavour Fragr. J., 2001, 16, 1, 27-29, https://doi.org/10.1002/1099-1026(200101/02)16:1<27::AID-FFJ937>3.0.CO;2-F . [all data]

Khan, Srivastava, et al., 2003
Khan, M.; Srivastava, S.K.; Jain, N.; Syamasundar, K.V.; Yadav, A.K., Chemical composition of fruit and stem essential oils of Lantana camara from northern India, Flavour Fragr. J., 2003, 18, 5, 376-379, https://doi.org/10.1002/ffj.1197 . [all data]

Maia, Andrade, et al., 2000
Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B., Volatile constituents of the leaves, fruits and flowers of cashew ( Anacardium occidentaleL.), J. Food Comp. Anal., 2000, 13, 3, 227-232, https://doi.org/10.1006/jfca.2000.0894 . [all data]

Benkaci-Ali, Baaliouamer, et al., 2007
Benkaci-Ali, F.; Baaliouamer, A.; Meklati, B.Y.; Chemat, F., Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation, Flavour Fragr. J., 2007, 22, 2, 148-153, https://doi.org/10.1002/ffj.1773 . [all data]

Wu, Zorn, et al., 2007
Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica, Flavour Fragr. J., 2007, 22, 1, 53-60, https://doi.org/10.1002/ffj.1758 . [all data]

Rezazadeh, Hamedani, et al., 2006
Rezazadeh, S.; Hamedani, M.P.; Dowlatabadi, R.; Yazdani, D.; Shafiee, A., Chemical composition of the essential oils of Stachys schtschegleevii Sosn. and Stachys balansae Boiss Kotschy from Iran, Flavour Fragr. J., 2006, 21, 2, 290-293, https://doi.org/10.1002/ffj.1587 . [all data]

Vujisic L., Vuckovic I., et al., 2006
Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S., Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia, Flavour Fragr. J., 2006, 21, 3, 458-461, https://doi.org/10.1002/ffj.1681 . [all data]

Alves, Pinto, et al., 2005
Alves, R.J.V.; Pinto, A.C.; da Costa, A.V.M.; Rezende, C.M., Zizyphus mauritiana Lam. (Rhamnaceae) and the chemical composition of its floral fecal odor, J. Braz. Chem. Soc., 2005, 16, 3B, 654-656, https://doi.org/10.1590/S0103-50532005000400027 . [all data]

bin Jantan, Yalvema, et al., 2005
bin Jantan, I.; Yalvema, M.F.; Ayop, N.; Ahmad, A.S., Constituents of the essential oils of Cinnamomum sintoc Blume from a mountain forest of Peninsular Malaysia, Flavour Fragr. J., 2005, 20, 6, 601-604, https://doi.org/10.1002/ffj.1495 . [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Tundis, Passalacqua, et al., 2005
Tundis, R.; Passalacqua, N.G.; Peruzzi, L.; Statti, G.A.; Bonesi, M.; Loizzo, M.R.; Conforti, F.; Cesca, G.; Menichini, F., Comparative chemical variability of the non-polar extracts from Senecio cineraria group (Asteraceae), Biochem. Syst. Ecol., 2005, 33, 10, 1071-1076, https://doi.org/10.1016/j.bse.2005.02.009 . [all data]

Wu, Zorn, et al., 2005
Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 2005, 53, 11, 4524-4528, https://doi.org/10.1021/jf0478511 . [all data]

Píno, Marbot, et al., 2004
Píno, J.A.; Marbot, R.; Vázquez, C., Volatile components of the fruits of Vangueria madagascariensis J. F. Gmel. from Cuba, J. Essent. Oil Res., 2004, 16, 4, 302-304, https://doi.org/10.1080/10412905.2004.9698727 . [all data]

Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Vazquez, C., Volatile components of tamarind (Tamarindus indica L.) grown in Cuba, J. Essent. Oil Res., 2004, 16, 4, 318-320, https://doi.org/10.1080/10412905.2004.9698731 . [all data]

Pino, Marbot, et al., 2004, 2
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry], Flavour Fragr. J., 2004, 19, 1, 32-35, https://doi.org/10.1002/ffj.1269 . [all data]

Pino, Marbot, et al., 2003
Pino, J.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 2003, 18, 4, 271-274, https://doi.org/10.1002/ffj.1187 . [all data]

Flamini, Cioni, et al., 2002
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Pino, Marbot, et al., 2002
Pino, J.; Marbot, R.; Rosado, A., Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba, Flavour Fragr. J., 2002, 17, 5, 401-403, https://doi.org/10.1002/ffj.1116 . [all data]

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Richmond and Pombo-Villar, 1997
Richmond, R.; Pombo-Villar, E., Short communication. Gas chromatography-mass spectrometry coupled with pseudo-Sadtler retention indices, for the identification of components in the essential oil of Curcuma longa L., J. Chromatogr. A, 1997, 760, 2, 303-308, https://doi.org/10.1016/S0021-9673(96)00802-3 . [all data]

Perrigo and Peel, 1981
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Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768 . [all data]

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Chung, Eiserich, et al., 1994
Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds produced from peanut oil heated with different amounts of cysteine, J. Agric. Food Chem., 1994, 42, 8, 1743-1746, https://doi.org/10.1021/jf00044a032 . [all data]

Shiratsuchi, Shimoda, et al., 1994
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Xu, Han, et al., 2012
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Stojanovic, RAdulovic, et al., 2011
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Radulovic, Dordevic, et al., 2010
Radulovic, N.; Dordevic, N.; Markovic, M.; Palic, R., Volatile constituents of Glechoma Hirsuta Waldst. Kit. and G. Hederacea L. (Lamiaceae), Bull. Chem. Soc. Ethiop., 2010, 24, 1, 67-76, https://doi.org/10.4314/bcse.v24i1.52962 . [all data]

Xu, Tang, et al., 2010
Xu, X.; Tang, Z.; Liang, Y., Comparative analysis of plant essential oils by GC-MS coupled with integrated chemometric resolution methods, Anal. Methods, 2010, 2, 4, 359-367, https://doi.org/10.1039/b9ay00213h . [all data]

Nibret and Wink, 2009
Nibret, E.; Wink, M., Volatile components of four Ethiopian Artemisia species extracts and their in vitro antipatrypanosomal and cytotoxic activities, Phytomedicine, 2009, 00, 0, 000-000. [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 . [all data]

Wetwiayaklung, Thavanapong, et al., 2009
Wetwiayaklung, P.; Thavanapong, N.; Charoenteeraboon, J., Chemical constituents and antimicrobial activity os essential oil and extracts of heartwood of Aquilaria crassna obtained from water distillation and supercritical fluid carbon dioxide extraction, Silpakorn U Sci. J., 2009, 3, 1, 25-33. [all data]

Xu, Han, et al., 2009
Xu, L.-L.; Han, T.; Wu, J.-Z.; Zhang, Q.-Y.; Zhang, H.; Huang, B.-K.; Rahman, K., Comparative research of chemical constituents, antifungal and antitumor properties of ether extracts of Panax ginseng and its endophytic fungus, Phytomedicine: Int. J. Phytotherapy Phytopharmacology, 2009, 16, 6-7, 609-616, https://doi.org/10.1016/j.phymed.2009.03.014 . [all data]

Pandey-Rai S., Mallavarapu G.R., et al., 2006
Pandey-Rai S.; Mallavarapu G.R.; Naqvi A.A.; Yadav A.; Rai S.K.; Srivastava S.; Singh D.; Mishra R.; Kumar S., Volatile components of leaves and flowers of periwinkle Catharanthus roseus (L.) G. Don from New Delhi, Flavour Fragr. J., 2006, 21, 3, 427-430, https://doi.org/10.1002/ffj.1606 . [all data]

Senatore, Landolfi, et al., 2006
Senatore, F.; Landolfi, S.; Celik, S.; Bruno, M., Volatile components of Centaurea calcitrapa L. and Centaurea sphaerocephala L. ssp. sphaerocephala, two Asteraceae growing wild in Sicily, Flavour Fragr. J., 2006, 21, 2, 282-285, https://doi.org/10.1002/ffj.1585 . [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]

Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of genipap (Genipa americana L.) fruit from Cuba, Flavour Fragr. J., 2005, 20, 6, 583-586, https://doi.org/10.1002/ffj.1491 . [all data]

Senatore, Apostolides Arnold, et al., 2005
Senatore, F.; Apostolides Arnold, N.; Bruno, M., Volatile components of Centaurea eryngioides Lam. and Centaurea liberica Trev. var. hermonis Boiss. Lam., two Asteraceae growing wild in Lebanon, Nat. Prod. Res., 2005, 19, 8, 749-754, https://doi.org/10.1080/14786410412331302136 . [all data]

JAvidnia, Mojab, et al., 2004
JAvidnia, K.; Mojab, F.; Mojahedi, S.A., Chemical constituents of the essential oil of Stachys lavandulifolia Vahl from Iran, Iranian J. Pharm. Res., 2004, 3, 61-63. [all data]

Pino, Marbot, et al., 2003, 2
Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 2003, 51, 13, 3836-3839, https://doi.org/10.1021/jf020733y . [all data]

Pino, Marbot, et al., 2002, 2
Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.), Revista CENIC Ciencias Quimicas, 2002, 33, 3, 115-119. [all data]

Palmeira, Conserva, et al., 2001
Palmeira, S.F., Jr.; Conserva, L.M.; Andrade, E.H.A.; Guilhon, G.M.S.P., Analysis by GC-MS of the hexane extract of the aerial parts of Aristolochia acutifolia Duchtr., Flavour Fragr. J., 2001, 16, 2, 85-88, https://doi.org/10.1002/1099-1026(200103/04)16:2<85::AID-FFJ948>3.0.CO;2-2 . [all data]

Vendramini and Trugo, 2000
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Notes

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