Phenol
- Formula: C6H6O
- Molecular weight: 94.1112
- IUPAC Standard InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
- CAS Registry Number: 108-95-2
- 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. - Isotopologues:
- Other names: Carbolic acid; Baker's P and S Liquid and Ointment; Benzenol; Hydroxybenzene; Izal; Monohydroxybenzene; Monophenol; Oxybenzene; Phenic acid; Phenyl alcohol; Phenyl hydrate; Phenyl hydroxide; Phenylic acid; Phenylic alcohol; PhOH; Benzene, hydroxy-; Acide carbolique; Baker's P & S liquid & Ointment; Fenol; Fenolo; NCI-C50124; Paoscle; Phenole; Carbolsaure; NA 2821; Phenol alcohol; Phenol, molten; Rcra waste number U188; UN 1671; UN 2312; UN 2821; Phenic alcohol; NSC 36808; Campho-Phenique Cold Sore Gel (Salt/Mix); Campho-Phenique Gel (Salt/Mix); Campho-Phenique Liquid (Salt/Mix)
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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 | RTX-5 | CP-Sil 8CB-MS | HP-5MS | DB-1 | DB-5 |
Column length (m) | 30. | 60. | 60. | 30. | 30. |
Carrier gas | N2 | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 1. |
Tstart (C) | 40. | 40. | 40. | 40. | 50. |
Tend (C) | 300. | 280. | 310. | 325. | 200. |
Heat rate (K/min) | 5. | 4. | 3. | 3. | 2.5 |
Initial hold (min) | 2. | 2. | 1. | ||
Final hold (min) | 10. | 5. | 20. | ||
I | 981.4 | 992. | 981. | 959.6 | 978.8 |
Reference | Ádámová, Orinák, et al., 2005 | Hierro, de la Hoz, et al., 2004 | Lalel, Singh, et al., 2003 | Sun and Stremple, 2003 | Xu, van Stee, et al., 2003 |
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 | SPB-Sulfur | SE-54 | SE-54 |
Column length (m) | 30. | 60. | 30. | 25. | 25. |
Carrier gas | H2 | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.31 | 0.31 |
Phase thickness (μm) | 0.25 | 1. | 4. | ||
Tstart (C) | 60. | 40. | 40. | 35. | 35. |
Tend (C) | 280. | 220. | 200. | 230. | 230. |
Heat rate (K/min) | 2. | 2. | 4. | 4. | 4. |
Initial hold (min) | 10. | 5. | 12.5 | 3. | 3. |
Final hold (min) | 40. | 10. | 10. | ||
I | 956. | 961. | 954.1 | 978.16 | 979.62 |
Reference | Pino, Marbot, et al., 2002 | Kim, 2001 | de Lacy Costello, Evans, et al., 2001 | Yin, Xiu, et al., 2001 | Yin, Xiu, et al., 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 8 CB | DB-1 | SPB-5 | DB-1 | DB-1 |
Column length (m) | 50. | 60. | 60. | 30. | 30. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.248 | 0.248 |
Phase thickness (μm) | 1. | 1. | 0.25 | 0.25 | |
Tstart (C) | 60. | -50. | 40. | 50. | 50. |
Tend (C) | 220. | 175. | 200. | 250. | 250. |
Heat rate (K/min) | 4. | 6. | 3. | 5. | 5. |
Initial hold (min) | 5. | 2. | 5. | 5. | 5. |
Final hold (min) | 30. | 2. | |||
I | 977. | 955.0 | 977. | 954. | 959. |
Reference | Chevance and Farmer, 1999 | Helmig, Klinger, et al., 1999 | Verdier-Metz., Coulon, et al., 1998 | DeMilo, Lee, et al., 1996 | DeMilo, Lee, et al., 1996 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-1 | DB-1 | DB-5 | DB-1 | DB-1 |
Column length (m) | 30. | 60. | 30. | 30. | |
Carrier gas | N2 | N2 | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.33 | 0.32 | 0.32 | |
Phase thickness (μm) | 1. | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 35. | -50. | -50. | 150. | 150. |
Tend (C) | 300. | 180. | 180. | 280. | 280. |
Heat rate (K/min) | 8. | 6. | 6. | 3. | 3. |
Initial hold (min) | |||||
Final hold (min) | |||||
I | 958.5 | 954.9 | 979.9 | 959. | 957. |
Reference | Gautzsch and Zinn, 1996 | Helmig, Pollock, et al., 1996 | Helmig, Pollock, et al., 1996 | Coen, Engel, et al., 1995 | Coen, Engel, et al., 1995 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | DB-1 | SPB-1 | OV-101 | OV-101 |
Column length (m) | 30. | 30. | 30. | 25. | 25. |
Carrier gas | N2 | N2 | He | ||
Substrate | |||||
Column diameter (mm) | 0.235 | 0.235 | 0.25 | 0.2 | 0.2 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Tstart (C) | 50. | 50. | 50. | 30. | 30. |
Tend (C) | 250. | 250. | 250. | ||
Heat rate (K/min) | 10. | 5. | 5. | 4. | 4. |
Initial hold (min) | 0. | 0. | 5. | ||
Final hold (min) | |||||
I | 975. | 978. | 959. | 947.6 | 965.4 |
Reference | Gerbino and Castello, 1995 | Gerbino and Castello, 1995 | Lee, DeMilo, et al., 1995 | Ferchichi and Messadi, 1994 | Ferchichi and Messadi, 1994 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | DB-1 | SE-54 | SE-54 | HP-1 |
Column length (m) | 60. | 50. | 25. | 25. | 50. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 1. | 1.05 | 0.15 | 0.15 | 1.05 |
Tstart (C) | -50. | 40. | 40. | 40. | 40. |
Tend (C) | 180. | 260. | 280. | 280. | 230. |
Heat rate (K/min) | 6. | 2. | 5. | 5. | 2. |
Initial hold (min) | 4. | 1. | 1. | ||
Final hold (min) | 40. | 15. | 15. | 40. | |
I | 952. | 969. | 980.8 | 980.8 | 983. |
Reference | Kaiser and Siegl, 1994 | Wu, Kuo, et al., 1991 | Shapi and Hesso, 1990 | Shapi and Hesso, 1990 | Tang, Zhang, et al., 1990 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Packed | Capillary | Packed |
---|---|---|---|---|---|
Active phase | RSL-150 | BP-1 | SE-30 | DB-5 | SE-30 |
Column length (m) | 30. | 12. | 3.05 | 30. | 3.05 |
Carrier gas | He | H2 | He | He | He |
Substrate | Supelcoport and Chromosorb | Chromosorb AW | |||
Column diameter (mm) | 0.53 | 0.26 | |||
Phase thickness (μm) | 1.2 | 0.25 | |||
Tstart (C) | 30. | 40. | 40. | 50. | 40. |
Tend (C) | 220. | 240. | 250. | 300. | 210. |
Heat rate (K/min) | 3. | 4. | 10. | 6. | 10. |
Initial hold (min) | 2. | 4. | 4. | 10. | |
Final hold (min) | 75. | 60. | 20. | 30. | |
I | 962. | 966. | 962. | 998. | 962. |
Reference | Sagrero-Nieves, de Pooter, et al., 1989 | Tan, Wilkins, et al., 1989 | Peng, Ding, et al., 1988 | Rostad and Pereira, 1986 | Buchman, Cao, et al., 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-30 | SE-30 | SE-30 | SE-30 | SE-30 |
Column length (m) | 25. | 25. | 25. | ||
Carrier gas | N2 | N2 | N2 | ||
Substrate | |||||
Column diameter (mm) | 0.3 | 0.3 | 0.3 | ||
Phase thickness (μm) | |||||
Tstart (C) | 100. | 100. | 100. | 100. | 100. |
Tend (C) | |||||
Heat rate (K/min) | 10. | 14. | 6. | 10. | 2. |
Initial hold (min) | |||||
Final hold (min) | |||||
I | 942. | 933. | 933. | 945. | 944. |
Reference | Korhonen and Knuutinen, 1984 | Korhonen and Knuutinen, 1984 | Korhonen and Knuutinen, 1984 | Korhonen, 1984 | Korhonen, 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | SE-30 |
Column length (m) | |
Carrier gas | |
Substrate | |
Column diameter (mm) | |
Phase thickness (μm) | |
Tstart (C) | 100. |
Tend (C) | |
Heat rate (K/min) | 6. |
Initial hold (min) | |
Final hold (min) | |
I | 946. |
Reference | Korhonen, 1984 |
Comment | 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.
Ádámová, Orinák, et al., 2005
Ádámová, M.; Orinák, A.; Halás, L.,
Retention indices as identification tool in pyrolysis-capillary gas chromatography,
J. Chromatogr. A, 2005, 1087, 1-2, 131-141, https://doi.org/10.1016/j.chroma.2005.01.003
. [all data]
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
. [all data]
Lalel, Singh, et al., 2003
Lalel, H.J.D.; Singh, Z.; Chye Tan, S.,
Glycosidically-bound aroma volatile compounds in the skin and pulp of 'Kensington Pride' mango fruit at different stages of maturity,
Postharvest Biol. Technol., 2003, 29, 2, 205-218, https://doi.org/10.1016/S0925-5214(02)00250-8
. [all data]
Sun and Stremple, 2003
Sun, G.; Stremple, P.,
Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]
Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J.,
Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere,
Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003
. [all data]
Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Bello, A.,
Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit,
J. Agric. Food Chem., 2002, 50, 18, 5146-5148, https://doi.org/10.1021/jf0116303
. [all data]
Kim, 2001
Kim, J.S.,
Einfluss der Temperatur beim Rösten von Sesam auf Aroma und antioxidative Eigenschaften des Öls, PhD Thesis, Technischen Universität Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151. [all data]
de Lacy Costello, Evans, et al., 2001
de Lacy Costello, B.P.J.; Evans, P.; Ewen, R.J.; Gunson, H.E.; Jones, P.R.H.; Ratcliffe, N.M.; Spencer-Phillips, P.T.N.,
Gas chromatography-mass spectrometry analyses of volatile organic compounds from potato tubers inoculated with Phytophthora infestans or Fusarium coeruleum,
Plant Pathol., 2001, 50, 4, 489-496, https://doi.org/10.1046/j.1365-3059.2001.00594.x
. [all data]
Yin, Xiu, et al., 2001
Yin, W.; Xiu, Z.; Aijin, H.,
Analysis of the volatile components in trogopterorum feces by capillary gas chromatography and gas chromatography/mass spectrometry,
Fenxi Huaxue, 2001, 29, 2, 195-198. [all data]
Chevance and Farmer, 1999
Chevance, F.F.V.; Farmer, L.J.,
Identification of major volatile odor compounds in frankfurters,
J. Agric. Food Chem., 1999, 47, 12, 5151-5160, https://doi.org/10.1021/jf990515d
. [all data]
Helmig, Klinger, et al., 1999
Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P.,
Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S.,
Chemosphere, 1999, 38, 9, 2163-2187, https://doi.org/10.1016/S0045-6535(98)00425-1
. [all data]
Verdier-Metz., Coulon, et al., 1998
Verdier-Metz., I.; Coulon, J.-B.; PPradel, P.; Viallon, C.; Berdague, J.-L.,
Effect of forage conservation (hay or silage) and cow breed on the coagulation properties of milks and on the characteristics of ripened cheeses,
J. Dairy Res., 1998, 65, 1, 9-21, https://doi.org/10.1017/S0022029997002616
. [all data]
DeMilo, Lee, et al., 1996
DeMilo, A.B.; Lee, C.-J.; Moreno, D.S.; Martinez, A.J.,
Identification of volatiles derived from Citrobacter freundii fermentation of a trypticase soy broth,
J. Agric. Food Chem., 1996, 44, 2, 607-612, https://doi.org/10.1021/jf950525o
. [all data]
Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P.,
Use of incremental models to estimate the retention indexes of aromatic compounds,
Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946
. [all data]
Helmig, Pollock, et al., 1996
Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P.,
Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii,
J. Geophys. Res., 1996, 101, D9, 14697-14710, https://doi.org/10.1029/96JD00212
. [all data]
Coen, Engel, et al., 1995
Coen, M.; Engel, R.; Nahrstedt, A.,
Chavicol β-D-glucoside, a phenylpropanoid heteroside, benzyl-β-D-glucoside and glycosidically bound volatiles from subspecies of Cedronella canariensis,
Phytochemistry, 1995, 40, 1, 149-155, https://doi.org/10.1016/0031-9422(95)00241-X
. [all data]
Gerbino and Castello, 1995
Gerbino, T.C.; Castello, G.,
Prediction of programmed temperature retention indices on capillary columns of different polarities,
J. Chromatogr. A, 1995, 699, 1-2, 161-171, https://doi.org/10.1016/0021-9673(95)00024-H
. [all data]
Lee, DeMilo, et al., 1995
Lee, C.-J.; DeMilo, A.B.; Moreno, D.S.; Martinez, A.J.,
Analysis of the volatile components of a bacterial fermentation that is attractive to the Mexican fruit fly, Anastrepha ludens,
J. Agric. Food Chem., 1995, 43, 5, 1348-1351, https://doi.org/10.1021/jf00053a041
. [all data]
Ferchichi and Messadi, 1994
Ferchichi, L.; Messadi, D.,
Simulations de la rétention et de l'effecacité de colonne en chromatographie en phase gazeuse à température programmée: théorie et application,
Analusis, 1994, 22, 392-399. [all data]
Kaiser and Siegl, 1994
Kaiser, E.W.; Siegl, W.O.,
High resolution gas chromatographic determination of the atmospheric reactivity of engine-out hydrocarbon emissions from a spark-ignited engine,
J. Hi. Res. Chromatogr., 1994, 17, 4, 264-270, https://doi.org/10.1002/jhrc.1240170414
. [all data]
Wu, Kuo, et al., 1991
Wu, P.; Kuo, M.-C.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T.,
Free and glycosidically bound aroma compounds in pineapple (Ananas comosus L. Merr.),
J. Agric. Food Chem., 1991, 39, 1, 170-172, https://doi.org/10.1021/jf00001a033
. [all data]
Shapi and Hesso, 1990
Shapi, M.M.; Hesso, A.,
Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis,
J. Anal. Appl. Pyrolysis, 1990, 18, 2, 143-161, https://doi.org/10.1016/0165-2370(90)80004-8
. [all data]
Tang, Zhang, et al., 1990
Tang, J.; Zhang, Y.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T.,
Free and glycosidically bound volatile compounds in fresh celery (Apium graveolens L.),
J. Agric. Food Chem., 1990, 38, 10, 1937-1940, https://doi.org/10.1021/jf00100a013
. [all data]
Sagrero-Nieves, de Pooter, et al., 1989
Sagrero-Nieves, L.; de Pooter, H.L.; Van Wassenhove, F.A.,
Major Volatile Constituents from the Fruit of Mammee Apple (Mammea americana L.),
J. Food Comp. Anal., 1989, 2, 4, 382-385, https://doi.org/10.1016/0889-1575(89)90010-0
. [all data]
Tan, Wilkins, et al., 1989
Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K.,
Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey,
J. Agric. Food Chem., 1989, 37, 5, 1217-1221, https://doi.org/10.1021/jf00089a004
. [all data]
Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C.,
Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns,
J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8
. [all data]
Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E.,
Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603
. [all data]
Buchman, Cao, et al., 1984
Buchman, O.; Cao, G.-Y.; Peng, C.T.,
Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes,
J. Chromatogr., 1984, 312, 75-90, https://doi.org/10.1016/S0021-9673(01)92765-7
. [all data]
Korhonen and Knuutinen, 1984
Korhonen, I.O.O.; Knuutinen, J.,
Gas-liquid chromatographic analyses. XXVII. Separation of chlorinated 4-hydroxybenzaldehydes on a capillary column coated with non-polar SE-30 stationary phase,
J. Chromatogr., 1984, 292, 2, 345-353, https://doi.org/10.1016/S0021-9673(01)83614-1
. [all data]
Korhonen, 1984
Korhonen, I.O.O.,
Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns,
J. Chromatogr., 1984, 315, 185-200, https://doi.org/10.1016/S0021-9673(01)90736-8
. [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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