Octadecanoic acid
- Formula: C18H36O2
- Molecular weight: 284.4772
- IUPAC Standard InChI: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
- IUPAC Standard InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-N
- CAS Registry Number: 57-11-4
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Stearic acid; n-Octadecanoic acid; Humko Industrene R; Hydrofol Acid 150; Hystrene S-97; Hystrene T-70; Hystrene 80; Industrene R; Kam 1000; Kam 2000; Kam 3000; Neo-Fat 18; Neo-Fat 18-53; Neo-Fat 18-54; Neo-Fat 18-55; Neo-Fat 18-59; NAA 173; PD 185; Stearex Beads; Stearophanic acid; Steric acid; Vanicol; 1-Heptadecanecarboxylic acid; Heptadecanecarboxylic acid; Neo-fat 18-61; Pearl stearic; Century 1240; Dar-chem 14; Emersol 120; Emersol 132; Emersol 150; Formula 300; Glycon DP; Glycon TP; Glycon S-70; Glycon S-80; Glycon S-90; Groco 54; Groco 55; Groco 55L; Groco 58; Groco 59; Hy-phi 1199; Hy-phi 1205; Hy-phi 1303; Hy-phi 1401; Hydrofol acid 1655; Hydrofol acid 1855; Hydrofol 1895; Hystrene 4516; Hystrene 5016; Hystrene 7018; Hystrene 9718; Industrene 5016; Neo-Fat 18-S; Tegostearic 254; Tegostearic 255; Tegostearic 272; Cetylacetic acid; Industrene 8718; Industrene 9018; Barolub FTA; Loxiol G 20; Lunac S 20; Emersol 153; Century 1210; Century 1220; Century 1230; Emersol 6349; Hystrene 7018 FG; Hystrene 9718 NF FG; Industrene 4518; Industrene 7018 FG; n-Octadecylic acid; Pristerene 4904; Promulsin; Proviscol wax; Stearex; Tsubaki; Vis-Plus; Prifac 2918; Adeka Fatty Acid SA 910; Century 1224; Edenor C18; Hydrofol Acid 1895; Kiri stearic acid; Lunac S 40; SA 400 (fatty acid); WO 2 (fatty acid); Octadecanoic acid (stearic acid); Emersol 110 (Salt/Mix); Emery 400 (Salt/Mix)
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Condensed phase thermochemistry data
Go To: Top, 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 | -891. ± 2. | kJ/mol | Ccb | Lebedeva, 1964 | Hfusion =10.81±0.10 kcal/mol; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -11280.1 ± 1.9 | kJ/mol | Ccb | Adriaanse, Dekker, et al., 1965 | Reanalyzed by Cox and Pilcher, 1970, Original value = -11279.4 ± 1.9 kJ/mol; Hfusion=63.0 kJ/mol; Corresponding ΔfHºliquid = -948.0 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -11336.8 ± 2.1 | kJ/mol | Ccb | Lebedeva, 1964 | Hfusion =10.81±0.10 kcal/mol; Corresponding ΔfHºliquid = -891.28 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔfH°solid | -912. ± 11. | kJ/mol | Ccb | Medard and Thomas, 1952 | Reanalyzed 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 |
| ΔcH°solid | -11290.79 | kJ/mol | Ccb | Shkaraputa, Danilenko, et al., 1984 | Corresponding ΔfHºsolid = -937.33 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°solid | -11271. ± 13. | kJ/mol | Ccb | Swain, Silbert, et al., 1964 | Corresponding ΔfHºsolid = -956.9 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°solid | -11316. ± 11. | kJ/mol | Ccb | Medard and Thomas, 1952 | Reanalyzed by Cox and Pilcher, 1970, Original value = -11331.9 kJ/mol; Author's hf291_condensed=-223.8 kcal/mol; Corresponding ΔfHºsolid = -912.07 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°solid | -11298. | kJ/mol | Ccb | Emery and Benedict, 1911 | Corresponding ΔfHºsolid = -930. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 435.6 | J/mol*K | N/A | Singleton, Ward, et al., 1950 | Extrapolation below 90 K, 64.4 J/mol*K.; DH |
Constant pressure heat capacity of solid
| Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 501.55 | 298.15 | Schaake, van Miltenburg, et al., 1982 | T = 80 to 355 K.; DH |
| 561.9 | 298.15 | Singleton, Ward, et al., 1950 | T = 154 to 350 K.; DH |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- SOLID; PERKIN-ELMER; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLID (SPLIT MULL) $$ SEE SPECTRUM NO. 6411 "SOLUTION" SPECTRUM, AND 2010 "SOLID FILM" SPECTRUM; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-450 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (2% CCl4 FOR 3800-1330, 2% CS2 FOR 1330-450 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 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, 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
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 | NIST Mass Spectrometry Data Center, 1998. |
| NIST MS number | 290961 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry 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, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 2179. | Raina, Verma, et al., 2006 | 25. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 13. min; Tstart: 60. C |
| Capillary | BP-1 | 2161. | Srivastava, Srivastava, et al., 2006 | 30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 3. min; Tstart: 60. C |
| Capillary | SPB-1 | 2192. | Nagarajan, Rao, et al., 2001 | 30. 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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 2170. | Khan, Srivastava, et al., 2003 | 25. m/0.25 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C (5min) => 3C/min => 245 C (5min) |
| Capillary | DB-5MS | 2170. | Maia, Andrade, et al., 2000 | 30. 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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 2188. | Benkaci-Ali, Baaliouamer, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 8. min, 2. K/min, 250. C @ 30. min |
| Capillary | DB-5 | 2158. | Wu, Zorn, et al., 2007 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | DB-5 | 2162. | Wu, Zorn, et al., 2007 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | DB-1 | 2187. | Rezazadeh, Hamedani, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | HP-5 | 2178. | Rezazadeh, Hamedani, et al., 2006 | 25. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | HP-5MS | 2180. | Vujisic L., Vuckovic I., et al., 2006 | 30. m/0.25 mm/0.25 μm, H2, 4.3 K/min; Tstart: 50. C; Tend: 285. C |
| Capillary | DB-5 | 2180. | Alves, Pinto, et al., 2005 | 30. m/0.25 mm/0.25 μm, H2, 5. K/min, 270. C @ 20. min; Tstart: 35. C |
| Capillary | DB-5 | 2166. | bin Jantan, Yalvema, et al., 2005 | 25. m/0.25 mm/0.25 μm, N2, 75. C @ 10. min, 3. K/min, 210. C @ 1. min |
| Capillary | HP-5MS | 2172. | 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 | SE-30 | 2174. | Tundis, Passalacqua, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 3. min, 16. K/min, 280. C @ 10. min |
| Capillary | DB-5 | 2157. | 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 | SPB-5 | 2172. | Píno, Marbot, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | SPB-5 | 2172. | Pino, Marbot, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | SPB-5 | 2173. | Pino, Marbot, et al., 2004, 2 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | SPB-5 | 2172. | Pino, Marbot, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | HP-5 | 2164. | Flamini, Cioni, et al., 2002 | 30. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C |
| Capillary | SPB-5 | 2172. | Pino, Marbot, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | HP-5MS | 2178. | Skaltsa, Mavrommati, et al., 2001 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 280. C |
| Capillary | Ultra-1 | 2139. | Richmond and Pombo-Villar, 1998 | 25. m/0.32 mm/0.52 μm, He, 15. K/min, 320. C @ 10. min; Tstart: 35. C |
| Capillary | DB-1 | 2142. | Johnson, Urso, et al., 1997 | 30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min |
| Capillary | Ultra-1 | 2138.54 | Richmond and Pombo-Villar, 1997 | 25. m/0.32 mm/0.52 μm, 15. K/min, 320. C @ 10. min; Tstart: 35. C |
| Packed | SE-30 | 2175. | Perrigo and Peel, 1981 | N2, 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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 2180. | Özel, Gögüs, et al., 2006 | Program: not specified |
| Capillary | DB-5 | 2200. | Beaulieu and Grimm, 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) |
| Capillary | HP-1 | 2137. | Sing, Smadja, et al., 1992 | 50. 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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 3181. | Chung, Eiserich, et al., 1994 | He, 60. C @ 4. min, 3. K/min, 220. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm |
| Capillary | DB-Wax | 3136. | Shiratsuchi, Shimoda, et al., 1994 | 60. 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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 2177. | Xu, Han, et al., 2012 | 30. m/0.25 mm/0.25 μm, 60. C @ 2. min, 15. K/min, 300. C @ 10. min |
| Capillary | HP-5 MS | 2177. | Xu, Han, et al., 2012 | 30. m/0.25 mm/0.25 μm, 60. C @ 2. min, 15. K/min, 300. C @ 10. min |
| Capillary | DB-5 MS | 2159. | Stojanovic, RAdulovic, et al., 2011 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
| Capillary | HP-5 MS | 2161. | Radulovic, Dordevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
| Capillary | DB-1 | 2143. | Xu, Tang, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 220. C @ 2. min |
| Capillary | OV-1 | 2153. | Nibret and Wink, 2009 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min, 300. C @ 10. min |
| Capillary | HP-5 MS | 2163. | 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 | HP-1 | 2137. | Wetwiayaklung, Thavanapong, et al., 2009 | 25. m/0.32 mm/0.17 μm, 50. C @ 5. min, 1. K/min, 260. C @ 5. min |
| Capillary | HP-5 MS | 2177. | Xu, Han, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 15. K/min, 300. C @ 10. min |
| Capillary | HP-5 MS | 2177. | Xu, Han, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 15. K/min, 300. C @ 10. min |
| Capillary | PE-5 | 2173. | Pandey-Rai S., Mallavarapu G.R., et al., 2006 | 50. m/0.32 mm/0.25 μm, He, 100. C @ 1. min, 3. K/min; Tend: 280. C |
| Capillary | DB-5 | 2169. | Senatore, Landolfi, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min |
| Capillary | HP-5 | 2167.5 | 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 | SPB-5 | 2180. | Pino, Marbot, 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 | 2169. | Senatore, Apostolides Arnold, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min |
| Capillary | HP-5 | 2157. | 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 | 2158. | 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 | 2160. | 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 | 2162. | 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 | 2181. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | DB-5 | 2178. | JAvidnia, Mojab, et al., 2004 | 25. m/0.25 mm/0.25 μm, Nitrogen, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | DB-5 | 2172. | Pino, Marbot, et al., 2003, 2 | 30. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 4. K/min, 280. C @ 40. min |
| Capillary | SPB-5 | 2180. | Pino, Marbot, et al., 2002, 2 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | DB-5 | 2170. | Palmeira, Conserva, et al., 2001 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 270. C |
| Capillary | Methyl Silicone | 2137. | Vendramini and Trugo, 2000 | 50. m/0.25 mm/0.5 μm, H2, 40. C @ 0.5 min, 4. K/min; Tend: 260. C |
| Capillary | HP-1 | 2152. | Lopes, Koketsu, et al., 1999 | 25. m/0.32 mm/0.17 μm, H2, 40. C @ 5. min, 3. K/min; Tend: 260. C |
| Capillary | DB-5MS | 2168. | Zoghbi, Andrade, et al., 1999 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | Cross-Linked Methylsilicone | 2142. | Bravo and Hotchkiss, 1993 | He, 35. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tend: 225. C |
| Capillary | Ultra-1 | 2155. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
| Capillary | SE-54 | 2178. | Bestmann, Classen, et al., 1988 | N2, 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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-5 MS | 2161. | Nadaf, Halimi, et al., 2012 | 15. 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) |
| Capillary | Siloxane, 5 % Ph | 2155. | VOC BinBase, 2012 | Program: not specified |
| Capillary | 2180. | Karimi, Farmany, et al., 2011 | Program: not specified | |
| Capillary | Polydimethyl siloxane, 5 % phenyl | 2155. | Skogerson, Wohlgemuth, et al., 2011 | Program: not specified |
| Capillary | DB-5 | 2200. | Yusuf and Bewaji, 2011 | Helium; Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | DB-1 | 2187. | Xu, Tang, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | DB-1 | 2139. | Delort and Jaquier, 2009 | 60. 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) |
| Capillary | HP-1 | 2137. | Wetwiayaklung, Thavanapong, et al., 2009 | 25. m/0.32 mm/0.17 μm; Program: not specified |
| Capillary | HP-5 | 2162. | Zhao, Li, et al., 2008 | 30. 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) |
| Capillary | HP-5 | 2164. | Zhao, Li, et al., 2008 | 30. m/0.25 mm/0.25 μm; Program: not specified |
| Capillary | HP-5MS | 2172. | Formisano C., Senatore F., et al., 2006 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(5min) => 2C/min => 250C(15min) => 10C/min => 270C |
| Capillary | HP-5MS | 2180. | Alissandrakis, Kibaris, et al., 2005 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 2C/min => 180C => 10C/min => 250C(5min) |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 2173. | Pino, Marbot, et al., 2005, 2 | Program: not specified |
| Capillary | HP-5 | 2177. | Ansorena, Astiasarán, et al., 2000 | 30. m/0.25 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min) |
| Capillary | Ultra-1 | 2140. | Richmond and Pombo-Villar, 1998 | 25. m/0.32 mm/0.52 μm, He; Program: not specified |
| Other | Methyl Silicone | 2174. | Ardrey and Moffat, 1981 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 3132. | Dregus and Engel, 2003 | 60. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 4. K/min, 230. C @ 25. min |
| Capillary | TC-WAX FFS | 3120. | Miyazawa, Maehara, et al., 2002 | He, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 240. C |
| Capillary | TC-Wax | 3130. | Miyazawa, Kurose, et al., 2001 | He, 4. K/min, 250. C @ 47. min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 80. C |
| Capillary | DB-Wax | 3104. | Hatsuko, Kazuko, et al., 1992 | He, 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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-FFAP | 3181. | Mebazaa, Mahmoudi, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | DB-Wax | 3090. | Hatsuko, Kazuko, et al., 1992 | He; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5MS | 352.98 | Chen, Keeran, et al., 2002 | 30. m/0.25 mm/0.5 μm, 40. C @ 1. min, 10. K/min; Tend: 310. C |
| Capillary | DB-1 | 366.9 | Johnson, Urso, et al., 1997 | 30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min |
| Capillary | DB-5 | 350.9 | Donnelly, Abdel-Hamid, et al., 1993 | 30. 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
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | LM-5 | 351.12 | Ré-Poppi and Santiago-Silva, 2005 | 30. 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, 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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Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
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Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba,
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Stojanovic, I.Z.; RAdulovic, N.S.; Mitrovic, Y.L.J.; Stamenkovic, S.M.; Stojanovic, G.S.,
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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,
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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
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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
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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
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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
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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
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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
Vendramini, A.L.; Trugo, L.C.,
Chemical composition of acerola fruit (Malpighia punicifolia L.) at three stages of maturity,
Food Chem., 2000, 71, 2, 195-198, https://doi.org/10.1016/S0308-8146(00)00152-7
. [all data]
Lopes, Koketsu, et al., 1999
Lopes, D.; Koketsu, M.; Carauta, J.P.P.; de Oliveira, R.R.; Kaplan, M.A.C.,
Chemical composition of Pourouma guianensis Aublet essential oils,
Flavour Fragr. J., 1999, 14, 4, 233-236, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<233::AID-FFJ813>3.0.CO;2-L
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Zoghbi, Andrade, et al., 1999
Zoghbi, M.G.B.; Andrade, E.H.A.; Maia, J.G.S.,
Volatile constituents from leaves and flowers of Alpinia speciosa K. Schum. and A. purpurata (Viell.) Schum.,
Flavour Fragr. J., 1999, 14, 6, 411-414, https://doi.org/10.1002/(SICI)1099-1026(199911/12)14:6<411::AID-FFJ854>3.0.CO;2-U
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Bravo and Hotchkiss, 1993
Bravo, A.; Hotchkiss, J.H.,
Identification of volatile compounds resulting from the thermal oxidation of polyethylene,
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Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
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Bestmann, Classen, et al., 1988
Bestmann, H.-J.; Classen, B.; Kobold, U.; Vostrowsky, O.; Klingauf, F.; Stein, U.,
Steam volatile constituents from leaves of Rhus typhina,
Phytochemistry, 1988, 27, 1, 85-90, https://doi.org/10.1016/0031-9422(88)80595-8
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Nadaf, Halimi, et al., 2012
Nadaf, M.; Halimi, M.; Mortazavi, M.,
Identification of nonpolar chemical composition Spartium junceum flower growing in Iran by GC-MS,
Middle-East J. Sci. Res., 2012, 11, 2, 221-224. [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]
Karimi, Farmany, et al., 2011
Karimi, H.; Farmany, A.; Noorizadeh, H.,
Prediction of linear retention index of Teucrium chamaedrys volatiles in GCxGC-TOF/MS by linear model,
World Appl. Sci. J., 2011, 15, 8, 1086-1088. [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]
Yusuf and Bewaji, 2011
Yusuf, O.K.; Bewaji, C.O.,
GC-MS of volatile components of fermented wheat germ extract,
J. Cereals Oilseeds, 2011, 2, 3, 38-42. [all data]
Delort and Jaquier, 2009
Delort, E.; Jaquier, A.,
Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract,
Flav. Fragr. J., 2009, 24, 3, 123-132, https://doi.org/10.1002/ffj.1922
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Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G.,
EXtraction, preparation and identification of volatile compounds in Changyu XO brandy,
Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0
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Formisano C., Senatore F., et al., 2006
Formisano C.; Senatore F.; Bruno M.; Bellone G.,
Chemical composition and antimicrobial activity of the essential oil of Phlomis ferruginea Ten. (Lamiaceae) growing wild in Southern Italy,
Flavour Fragr. J., 2006, 21, 5, 848-851, https://doi.org/10.1002/ffj.1740
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Alissandrakis, Kibaris, et al., 2005
Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M.,
Flavour compounds of Greek cotton honey,
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Pino, Marbot, et al., 2005, 2
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Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
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Influence of the simultaneous addition of the protease flavourzyme and the lipase novozyme 677BG on dry fermented sausage compounds extracted by SDE and analyzed by GC-MS,
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Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase,
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Dregus and Engel, 2003
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Volatile constituents of uncooked Rhubarb (Rheum rhabarbarum L.) stalks,
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Miyazawa, Maehara, et al., 2002
Miyazawa, M.; Maehara, T.; Kurose, K.,
Composition of the essential oil from the leaves of Eruca sativa,
Flavour Fragr. J., 2002, 17, 3, 187-190, https://doi.org/10.1002/ffj.1079
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Miyazawa, Kurose, et al., 2001
Miyazawa, M.; Kurose, K.; Itoh, A.; Hiraoka, N.,
Comparison of the essential oils of Glehnia littoralis from Northern and Southern Japan,
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Notes
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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