Octanoic acid, ethyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChIKey: YYZUSRORWSJGET-UHFFFAOYSA-N
- CAS Registry Number: 106-32-1
- 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. - Isotopologues:
- Other names: Ethyl caprylate; Ethyl octanoate; Ethyl octoate; Ethyl n-octanoate; Caprylic acid ethyl ester; n-Caprylic acid ethyl ester; Ethyl octylate; Ethyl ester of octanoic acid; octanoic acid ethyl ester (ethyl octanoate); Ethyl ester octanoic acid
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Van Den Dool and Kratz RI, non-polar column, temperature ramp
Go To: Top, 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
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5MS | SPB-5 | DB-5MS | SPB-5 | HP-5 |
Column length (m) | 30. | 30. | 30. | 60. | 30. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | 0.25 |
Tstart (C) | 40. | 50. | 40. | 40. | 50. |
Tend (C) | 200. | 220. | 200. | 230. | 250. |
Heat rate (K/min) | 4. | 20. | 4. | 3. | 4. |
Initial hold (min) | 1. | 2. | 1. | 2. | 4. |
Final hold (min) | 10. | 2. | 10. | 10. | 10. |
I | 1178. | 1197. | 1173. | 1198. | 1195. |
Reference | Cho, Namgung, et al., 2008 | Balbontin, Gaete-Eastman, et al., 2007 | Cho I.H., Lee S.M., et al., 2007 | Engel and Ratel, 2007 | Quijano, Salamanca, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5MS | CP Sil 5 CB | 5 % Phenyl methyl siloxane | DB-5 |
Column length (m) | 30. | 30. | 25. | 30. | 30. |
Carrier gas | He | He | He | N2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 1. | 0.25 | 0.4 | 1. | 1. |
Tstart (C) | 50. | 40. | 60. | 40. | 40. |
Tend (C) | 290. | 200. | 260. | 250. | 230. |
Heat rate (K/min) | 10. | 4. | 5. | 7. | 4. |
Initial hold (min) | 1. | 1. | 10. | 2. | |
Final hold (min) | 10. | 10. | 20. | 5. | 10. |
I | 1206. | 1173. | 1175. | 1213. | 1196. |
Reference | Bylaite and Meyer, 2006 | Cho, Kim, et al., 2006 | Kafkas, Cabaroglu, et al., 2006 | Estevez, Ventanas, et al., 2005 | Fang and Qian, 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-5 | HP-5 | HP-5MS | ZB-5 |
Column length (m) | 30. | 30. | 30. | 30. | 0. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.5 |
Tstart (C) | 50. | 50. | 50. | 60. | 40. |
Tend (C) | 250. | 250. | 250. | 250. | 265. |
Heat rate (K/min) | 4. | 4. | 4. | 4. | 7. |
Initial hold (min) | 5. | 5. | 5. | 2. | |
Final hold (min) | 15. | 15. | 15. | 20. | 5. |
I | 1192. | 1194. | 1204. | 1196. | 1204. |
Reference | Mahattanatawee, Goodner, et al., 2005 | Mahattanatawee, Goodner, et al., 2005 | Mahattanatawee, Goodner, et al., 2005 | Pino, Mesa, et al., 2005 | Gocmen, Gurbuz, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP-Sil 8CB-MS | SPB-5 | DB-1 | Ultra-2 | CP Sil 5 CB |
Column length (m) | 60. | 30. | 30. | 25. | 60. |
Carrier gas | He | He | H2 | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.33 | 0.25 |
Tstart (C) | 40. | 60. | 40. | 40. | 60. |
Tend (C) | 280. | 250. | 250. | 280. | 280. |
Heat rate (K/min) | 4. | 4. | 3. | 3. | 3. |
Initial hold (min) | 2. | 2. | 2. | 10. | |
Final hold (min) | 5. | 20. | 20. | 10. | 60. |
I | 1196. | 1195. | 1173. | 1194. | 1181. |
Reference | Hierro, de la Hoz, et al., 2004 | Pino, Marbot, et al., 2004 | Brat, Rega, et al., 2003 | Ceva-Antunes, Bizzo, et al., 2003 | Pino, Almora, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | SPB-5 | CP Sil 5 CB | SPB-1 | CP Sil 5 CB |
Column length (m) | 30. | 30. | 50. | 30. | 50. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.4 | 4. | 0.4 |
Tstart (C) | 60. | 60. | 60. | 45. | 60. |
Tend (C) | 250. | 250. | 280. | 240. | 280. |
Heat rate (K/min) | 4. | 4. | 3. | 5. | 3. |
Initial hold (min) | 2. | 2. | 10. | 13. | 10. |
Final hold (min) | 20. | 20. | 60. | 5. | 60. |
I | 1195. | 1196. | 1181. | 1179. | 1181. |
Reference | Pino, Marbot, et al., 2003 | Pino, Marbot, et al., 2002 | Pino, Marbot, et al., 2002, 2 | Larráyoz, Addis, et al., 2001 | Pino and Marbot, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 5 CB | DB-1 | DB-5 | DB-5 | DB-5 |
Column length (m) | 50. | 30. | 30. | 30. | 30. |
Carrier gas | He | H2 | H2 | H2 | H2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.4 | 0.25 | 1. | 1. | 1. |
Tstart (C) | 60. | 40. | 40. | 40. | 40. |
Tend (C) | 280. | 245. | 210. | 210. | 210. |
Heat rate (K/min) | 3. | 3. | 3. | 3. | 3. |
Initial hold (min) | 10. | 3. | |||
Final hold (min) | 60. | 20. | |||
I | 1181. | 1183. | 1196. | 1198. | 1200. |
Reference | Pino, Marbot, et al., 2001 | Brat, Brillouet, et al., 2000 | Moio, Piombino, et al., 2000 | Moio, Piombino, et al., 2000 | Moio, Piombino, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | DB-1 | DB-5 | DB-5 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | H2 | H2 | He | H2 | H2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 1. | 1. | 5. | 1. | 1. |
Tstart (C) | 40. | 40. | 35. | 40. | 40. |
Tend (C) | 210. | 210. | 270. | 220. | 220. |
Heat rate (K/min) | 3. | 3. | 10. | 3. | 3. |
Initial hold (min) | 1. | ||||
Final hold (min) | |||||
I | 1196. | 1196. | 1178.000 | 1196. | 1197. |
Reference | Moio and Addeo, 1998 | Moio and Addeo, 1998 | Bartelt, 1997 | Moio L., Rillo L., et al., 1996 | Moio L., Rillo L., et al., 1996 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Packed |
---|---|---|---|---|---|
Active phase | DB-5 | SE-30 | DB-1 | SE-30 | SE-30 |
Column length (m) | 30. | 22. | 60. | 25. | |
Carrier gas | He | N2 | N2 | ||
Substrate | Celite | ||||
Column diameter (mm) | 0.25 | 0.30 | 0.32 | 0.33 | |
Phase thickness (μm) | 1.0 | ||||
Tstart (C) | 50. | 60. | 50. | 100. | 75. |
Tend (C) | 250. | 250. | 250. | 320. | 228. |
Heat rate (K/min) | 4. | 2. | 4. | 6. | |
Initial hold (min) | 0.1 | ||||
Final hold (min) | |||||
I | 1196. | 1179. | 1180. | 1190. | 1181. |
Reference | Gómez, Ledbetter, et al., 1993 | de Frutos, Sanz, et al., 1991 | Flath, Light, et al., 1990 | Korhonen, 1985 | van den Dool and Kratz, 1963 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Cho, Namgung, et al., 2008
Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S.,
Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.),
Food Chem., 2008, 106, 1, 71-76, https://doi.org/10.1016/j.foodchem.2007.05.047
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Balbontin, Gaete-Eastman, et al., 2007
Balbontin, C.; Gaete-Eastman, C.; Vergara, M.; Herrera, R.; Moya-Leon, M.A.,
Treatment with 1-MCP and the role of ethylene in aroma development of mountain papaya fruit,
Postharvest Biol. Technol., 2007, 43, 1, 67-77, https://doi.org/10.1016/j.postharvbio.2006.08.005
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Cho I.H., Lee S.M., et al., 2007
Cho I.H.; Lee S.M.; Kim S.Y.; Choi H.K.; Kim K.O.; Kim Y.S.,
Differentiation of aroma characteristics of pine-mushrooms (Tricholoma matsutake Sing.) of different grades using gas chromatography-olfactometry and sensory analysis,
J. Agric. Food Chem., 2007, 55, 6, 2323-2328, https://doi.org/10.1021/jf062702z
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Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012
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Quijano, Salamanca, et al., 2007
Quijano, C.E.; Salamanca, G.; Pino, J.A.,
Aroma volatile constituents of Colombian varieties of mango (Mangifera indica L.),
Flavour Fragr. J., 2007, 22, 5, 401-406, https://doi.org/10.1002/ffj.1812
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Bylaite and Meyer, 2006
Bylaite, E.; Meyer, A.S.,
· Characterisation of volatile aroma compounds of orange juices by three dynamic and static headspace gas chromatography techniques,
Eur. Food Res. Technol., 2006, 222, 1-2, 176-184, https://doi.org/10.1007/s00217-005-0141-8
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Cho, Kim, et al., 2006
Cho, I.H.; Kim, S.Y.; Choi, H.-K.; Kim, Y.-S.,
Characterization of Aroma-Active Compounds in Raw and Cooked Pine-Mushrooms (Tricholoma matsutake Sing.),
J. Agric. Food Chem., 2006, 54, 17, 6332-6335, https://doi.org/10.1021/jf060824l
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Kafkas, Cabaroglu, et al., 2006
Kafkas, E.; Cabaroglu, T.; Selli, S.; Bozdogan, A.; Kürkçüoglu, M.; Paydas, S.; Baser, K.H.C.,
Identification of volatile aroma compounds of strawberry wine using solid-phase microextraction techniques coupled with gas chromatography-mass spectrometry,
Flavour Fragr. J., 2006, 21, 1, 68-71, https://doi.org/10.1002/ffj.1503
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Estevez, Ventanas, et al., 2005
Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R.,
Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters,
J. Agric. Food Chem., 2005, 53, 21, 8317-8324, https://doi.org/10.1021/jf051025q
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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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Mahattanatawee, Goodner, et al., 2005
Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A.,
Volatile constituents and character impact compounds of selected Florida's tropical fruit,
Proc. Fla. State Hort. Soc., 2005, 118, 414-418. [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
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Gocmen, Gurbuz, et al., 2004
Gocmen, D.; Gurbuz, O.; Rouseff, R.L.; Smoot, J.M.; Dagdelen, A.F.,
Gas chromatographic-olfactometric characterization of aroma active compounds in sun-dried and vacuum-dried tarhana,
Eur. Food Res. Technol., 2004, 218, 6, 573-578, https://doi.org/10.1007/s00217-004-0913-6
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Hierro, de la Hoz, et al., 2004
Hierro, E.; de la Hoz, L.; Ordóñez, J.A.,
Headspace volatile compounds from salted and occasionally smoked dried meats (cecinas) as affected by animal species,
Food Chem., 2004, 85, 4, 649-657, https://doi.org/10.1016/j.foodchem.2003.07.001
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Pino, Marbot, et al., 2004
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
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Brat, Rega, et al., 2003
Brat, P.; Rega, B.; Alter, P.; Reynes, M.; Brillouet, J.-M.,
Distribution of volatile compounds in the pulp, cloud, and serum of freshly squeezed orange juice,
J. Agric. Food Chem., 2003, 51, 11, 3442-3447, https://doi.org/10.1021/jf026226y
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Ceva-Antunes, Bizzo, et al., 2003
Ceva-Antunes, P.M.N.; Bizzo, H.R.; Alves, S.M.; Antunes, O.A.C.,
Analysis of volatile compounds of taperebá (Spondias mombin L.) and Cajá (Spondias mombin L.) by simultaneous distillation and extraction (SDE) and solid phase microextraction (SPME),
J. Agric. Food Chem., 2003, 51, 5, 1387-1392, https://doi.org/10.1021/jf025873m
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Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R.,
Volatile components of papaya (Carica papaya L., maradol variety) fruit,
Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248
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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]
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]
Pino, Marbot, et al., 2002, 2
Pino, J.A.; Marbot, R.; Vázquez, C.,
Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit,
J. Agric. Food Chem., 2002, 50, 21, 6023-6026, https://doi.org/10.1021/jf011456i
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Larráyoz, Addis, et al., 2001
Larráyoz, P.; Addis, M.; Gauch, R.; Bosset, J.O.,
Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses,
Int. Dairy J., 2001, 11, 11-12, 911-926, https://doi.org/10.1016/S0958-6946(01)00144-3
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Pino and Marbot, 2001
Pino, J.A.; Marbot, R.,
Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g
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Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C.,
Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit,
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Brat, Brillouet, et al., 2000
Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Ollé, D.,
Free volatile components of passion fruit puree obtained by flash vacuum-expansion,
J. Agric. Food Chem., 2000, 48, 12, 6210-6214, https://doi.org/10.1021/jf000645i
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Moio, Piombino, et al., 2000
Moio, L.; Piombino, P.; Addeo, F.,
Odour-impact compounds of Gorgonzola cheese,
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Moio and Addeo, 1998
Moio, L.; Addeo, F.,
Grana Padano cheese aroma,
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Bartelt, 1997
Bartelt, R.J.,
Calibration of a commercial solid-phase microextraction device for measuring headspace concentrations of organic volatiles,
Anal. Chem., 1997, 69, 3, 364-372, https://doi.org/10.1021/ac960820n
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Moio L., Rillo L., et al., 1996
Moio L.; Rillo L.; Ledda A.; Addeo F.,
Odorous constituents of ovine milk in relationship to diet,
J. Dairy Sci., 1996, 79, 8, 1322-1331, https://doi.org/10.3168/jds.S0022-0302(96)76488-3
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Gómez, Ledbetter, et al., 1993
Gómez, E.; Ledbetter, C.A.; Hartsell, P.L.,
Volatile compounds in apricot, plum, and their interspecific hybrids,
J. Agric. Food Chem., 1993, 41, 10, 1669-1676, https://doi.org/10.1021/jf00034a029
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de Frutos, Sanz, et al., 1991
de Frutos, M.; Sanz, J.; Martinez-Castro, I.,
Characterization of artisanal cheeses by GC and GC/MS analysis of their medium volatility (SDE) fraction,
J. Agric. Food Chem., 1991, 39, 3, 524-530, https://doi.org/10.1021/jf00003a019
. [all data]
Flath, Light, et al., 1990
Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O.,
Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety),
J. Agric. Food Chem., 1990, 38, 4, 1060-1063, https://doi.org/10.1021/jf00094a032
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Korhonen, 1985
Korhonen, I.O.O.,
Gas-liquid chromatographic analyses. XLIII. Retention increments for 2-chloro-, 2,2-dichloro- and 2,2,2-trichloroethyl esters of aliphatic C2-C20 n-alkanoic acids on SE-30 and OV-351 capillary columns,
J. Chromatogr., 1985, 329, 43-56, https://doi.org/10.1016/S0021-9673(01)81894-X
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van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec.,
A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography,
J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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