Toluene
- Formula: C7H8
- Molecular weight: 92.1384
- IUPAC Standard InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N
- CAS Registry Number: 108-88-3
- 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: Benzene, methyl; Methacide; Methylbenzene; Methylbenzol; Phenylmethane; Antisal 1a; Toluol; Methane, phenyl-; NCI-C07272; Tolueen; Toluen; Toluolo; Rcra waste number U220; Tolu-sol; UN 1294; Dracyl; Monomethyl benzene; CP 25; NSC 406333; methylbenzene (toluene)
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Normal alkane RI, 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 | CP-Wax CB | HP-Innowax | DB-Wax | DB-FFAP | HP-Innowax |
Column length (m) | 30. | 15. | 30. | 30. | 50. |
Carrier gas | Helium | Helium | Helium | Helium | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.20 |
Phase thickness (μm) | 0.25 | 0.50 | 0.50 | 0.25 | 0.20 |
Tstart (C) | 50. | 40. | 40. | 40. | 45. |
Tend (C) | 150. | 250. | 260. | 230. | 190. |
Heat rate (K/min) | 2. | 3. | 4. | 8. | 4. |
Initial hold (min) | 2. | 2. | |||
Final hold (min) | 5. | 5. | 50. | ||
I | 1028. | 1022. | 1059. | 1040. | 1061. |
Reference | Alves, da Penha, et al., 2012 | Puvipirom and Chaisei, 2012 | Shimadzu, 2012 | Czerny, Brueckner, et al., 2011 | Soria, Sanz, et al., 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Stabilwax | FFAP | CP-Wax 52CB | CP-Wax 52CB | CP-Wax 52CB |
Column length (m) | 60. | 30. | 60. | 60. | 60. |
Carrier gas | Helium | N2 | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.5 | 0.5 | 0.5 | 0.5 |
Tstart (C) | 40. | 35. | 40. | 40. | 40. |
Tend (C) | 240. | 320. | 220. | 220. | 220. |
Heat rate (K/min) | 3. | 4. | 4. | 4. | 4. |
Initial hold (min) | 5. | 5. | 8. | 8. | 8. |
Final hold (min) | 10. | 45. | 20. | 20. | 20. |
I | 1029. | 1047. | 1051. | 1043. | 1051. |
Reference | Cros, Vandanjon, et al., 2007 | Nebesny, Budryn, et al., 2007 | Povolo, Contarini, et al., 2007 | Povolo, Contarini, et al., 2007 | Povolo, Contarini, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP-Wax 52CB | DB-Wax | Carbowax 20M | DB-Wax | DB-Wax |
Column length (m) | 60. | 30. | 50. | 60. | 60. |
Carrier gas | He | Helium | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.5 | 0.25 | 0.25 | 0.5 | |
Tstart (C) | 40. | 40. | 40. | 35. | 60. |
Tend (C) | 220. | 200. | 190. | 240. | 220. |
Heat rate (K/min) | 4. | 8. | 4. | 4. | 2. |
Initial hold (min) | 8. | 3. | 2. | 5. | 4. |
Final hold (min) | 20. | 20. | 30. | 10. | |
I | 1051. | 1027. | 1026. | 1065. | 1041. |
Reference | Povolo, Contarini, et al., 2007 | Schirack, Drake, et al., 2006 | de la Fuente, Martinez-Castro, et al., 2005 | Chida, Sone, et al., 2004 | Jiang and Kubota, 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-Innowax | Stabilwax | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 50. | 60. | 30. | 30. | 30. |
Carrier gas | He | Helium | He | ||
Substrate | |||||
Column diameter (mm) | 0.2 | 0.25 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.2 | 0.25 | 0.5 | 0.25 | 0.25 |
Tstart (C) | 45. | 40. | 40. | 30. | 30. |
Tend (C) | 190. | 240. | 260. | 250. | 250. |
Heat rate (K/min) | 4. | 3. | 4. | 4. | 4. |
Initial hold (min) | 2. | 5. | 1. | 1. | |
Final hold (min) | 50. | 10. | |||
I | 1020. | 1029. | 1059. | 1034. | 1037. |
Reference | Soria, Gonzalez, et al., 2004 | Cros, Vandanjon, et al., 2003 | Shimadzu Corporation, 2003 | Tanaka, Yamauchi, et al., 2003 | Tanaka, Yamauchi, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Supelcowax-10 | Supelcowax-10 | RTX-Wax | DB-Wax | DB-Wax |
Column length (m) | 30. | 30. | 60. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 40. | 50. | 50. |
Tend (C) | 200. | 200. | 180. | 220. | 220. |
Heat rate (K/min) | 3. | 3. | 5. | 4. | 4. |
Initial hold (min) | 10. | 10. | 5. | 4. | 4. |
Final hold (min) | 20. | 20. | 20. | ||
I | 1030. | 1026. | 1059. | 1017. | 1019. |
Reference | Vichi, Castellote, et al., 2003 | Vichi, Pizzale, et al., 2003 | Galindo-Cuspinera, Lubran, et al., 2002 | Osorio, Duque, et al., 2002 | Osorio, Duque, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-Wax | DB-Wax | HP-Wax | DB-Wax | Supelcowax-10 |
Column length (m) | 60. | 30. | 60. | 30. | 60. |
Carrier gas | He | Helium | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.2 | 0.25 |
Phase thickness (μm) | 0.5 | 0.25 | 0.5 | 0.25 | |
Tstart (C) | 40. | 25. | 40. | 50. | 35. |
Tend (C) | 190. | 220. | 190. | 180. | 200. |
Heat rate (K/min) | 3. | 4. | 3. | 3. | 4. |
Initial hold (min) | 6. | 6. | 8. | 10. | |
Final hold (min) | 30. | ||||
I | 1040. | 1031. | 1040. | 1055. | 1041. |
Reference | Sanz, Maeztu, et al., 2002 | Duque, Bonilla, et al., 2001 | Sanz, Ansorena, et al., 2001 | Franco and Shibamoto, 2000 | Girard and Durance, 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | CP-Wax 52CB | DB-Wax | PEG-20M | DB-Wax |
Column length (m) | 60. | 50. | 60. | 25. | 60. |
Carrier gas | He | H2 | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.22 | 0.25 | 1. | |
Tstart (C) | 40. | 60. | 40. | 50. | 50. |
Tend (C) | 200. | 190. | 200. | 230. | 200. |
Heat rate (K/min) | 2. | 2. | 2. | 2. | 3. |
Initial hold (min) | 2. | 4. | 2. | ||
Final hold (min) | 21. | 40. | |||
I | 1037. | 1031. | 1036. | 1011. | 1029. |
Reference | Umano, Hagi, et al., 2000 | Hwan and Chou, 1999 | Umano, Nakahara, et al., 1999 | Ding, Deng, et al., 1998 | Horiuchi, Umano, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | TC-Wax | Supelcowax-10 | DB-Wax | DB-Wax |
Column length (m) | 30. | 60. | 90. | 60. | 60. |
Carrier gas | N2 | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | |||
Tstart (C) | 45. | 80. | 35. | 40. | 60. |
Tend (C) | 220. | 240. | 220. | 200. | 220. |
Heat rate (K/min) | 3. | 3. | 2. | 2. | 3. |
Initial hold (min) | 5. | 20. | 2. | 4. | |
Final hold (min) | 30. | ||||
I | 1043. | 1038. | 1060. | 1038. | 1047. |
Reference | Mölleken, Sinnwell, et al., 1998 | Shuichi, Masazumi, et al., 1996 | Girard and Lau, 1995 | Umano, Hagi, et al., 1995 | Chung, Eiserich, et al., 1993 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Carbowax 20M | DB-Wax | Carbowax 20M | Carbowax 20M | DB-Wax |
Column length (m) | 50. | 60. | 50. | 60. | |
Carrier gas | He | He | He | H2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | |||
Tstart (C) | 60. | 50. | 70. | 60. | 30. |
Tend (C) | 180. | 230. | 150. | 180. | 180. |
Heat rate (K/min) | 2. | 2. | 5. | 2. | 2. |
Initial hold (min) | 4. | 4. | 21. | 4. | 2. |
Final hold (min) | 999. | ||||
I | 1017. | 1035. | 1024. | 1017. | 1035. |
Reference | Kawakami, Kobayashi, et al., 1993 | Shimoda, Shiratsuchi, et al., 1993 | Herain, MRAVEC, et al., 1991 | Kawakami and Kobayashi, 1991 | Takeoka, Flath, et al., 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | DB-Wax | BP-20 |
Column length (m) | 60. | 25. |
Carrier gas | H2 | |
Substrate | ||
Column diameter (mm) | 0.25 | 0.2 |
Phase thickness (μm) | 0.25 | |
Tstart (C) | 30. | 70. |
Tend (C) | 180. | 180. |
Heat rate (K/min) | 2. | 3. |
Initial hold (min) | 2. | 5. |
Final hold (min) | ||
I | 1035. | 1055. |
Reference | Takeoka, Flath, et al., 1988 | MacLeod and Snyder, 1985 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, 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.
Alves, da Penha, et al., 2012
Alves, V.C.C.; da Penha, M.F.A.; Pinto, N. deO.F.; Garruti, D. dosS.,
Volatile compounds profile of Musa FHIA 02: an option to counter losses by Black Sigatoka,
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Puvipirom and Chaisei, 2012
Puvipirom, J.; Chaisei, S.,
Contribution of roasted grains and seeds in aroma of oleang (Thai coffee drink),
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Shimadzu, 2012
Shimadzu, Pharmaceutical Related,
Analysis of pharmaceutical residual solvent (observation of separation) (1) - GC, 2012, retrieved from www.shimadzu.ru/applications/Applicationspdf/GC/Pharma/Pharmaceutical residual solvents GC.pdf. [all data]
Czerny, Brueckner, et al., 2011
Czerny, M.; Brueckner, R.; Kirchoff, E.; Schmitt, R.; Buettner, A.,
The influence of molecular structure on odor qualities and odor detection thresholds of volatile alkylated phenols,
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Soria, Sanz, et al., 2008
Soria, A.C.; Sanz, J.; Martinez-Castro, I.,
SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles,
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Cros, Vandanjon, et al., 2007
Cros, S.; Vandanjon, L.; Jaouen, P.; Bourseau, P.,
Processing of Industrial Mussel Cooking Juices by Reverse Osmotis: Pollution Abatement and Aromas Recovery, 2007, retrieved from title of Internet file: [imstec064]. [all data]
Nebesny, Budryn, et al., 2007
Nebesny, E.; Budryn, G.; Kula, J.; Majda, T.,
The effect of roasting method on headspace composition of robusta coffee bean aroma,
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Povolo, Contarini, et al., 2007
Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P.,
Study on the influence of pasture on volatile fraction of Ewes' dairy products by solid-phase microextraction and gas chromatography-mass spectrometry,
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Schirack, Drake, et al., 2006
Schirack, A.V.; Drake, M.A.; Sander, T.H.; Sandeep, K.P.,
Characterization of aroma-active compounds in microwave blanched peanuts,
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de la Fuente, Martinez-Castro, et al., 2005
de la Fuente, E.; Martinez-Castro, I.; Sanz, J.,
Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry,
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Chida, Sone, et al., 2004
Chida, M.; Sone, Y.; Tamura, H.,
Aroma characteristics of stored tobacco cut leaves analyzed by a high vacuum distillation and canister system,
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Jiang and Kubota, 2004
Jiang, L.; Kubota, K.,
Differences in the volatile components and their odor characteristics of green and ripe fruits and dried pericarp of Japanese pepper (Xanthoxylum piperitum DC.),
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Characterization of artisanal honeys from Madrid (Central Spain) on the basis of their melissopalynological, physicochemical and volatile composition data,
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Cros, Vandanjon, et al., 2003
Cros, S.; Vandanjon, L.; Jaouen, P.; Bourseau, P.,
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Shimadzu Corporation, 2003
Shimadzu Corporation,
Analysis of pharmaceutical residual solvent (observation of separation), 2003, retrieved from http://www.shimadzu.com.br/analitica/aplicacoes/book/pharm69.pdf. [all data]
Tanaka, Yamauchi, et al., 2003
Tanaka, T.; Yamauchi, T.; Katsumata, R.; Kiuchi, K.,
Comparison of volatile components in commercial Itohiki-Natto by solid phase microextraction and gas chromatography,
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Vichi, Castellote, et al., 2003
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Vichi, Pizzale, et al., 2003
Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; López-Tamames, E.,
Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy,
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Galindo-Cuspinera, Lubran, et al., 2002
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Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts,
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Osorio, Duque, et al., 2002
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Free, glycosidically bound, and phosphate bound flavor constituents of badea (Passiflora quadrangularis) fruit pulp,
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Sanz, Maeztu, et al., 2002
Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C.,
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Duque, Bonilla, et al., 2001
Duque, C.; Bonilla, A.; Bautista, E.; Zea, S.,
Exudation of low molecular wight compounds (thiobismethane, methyl isocyanide, amd methyl isothiocyanate) as a possible chemical defense mechanism in the marine sponge Ircinia felix,
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Sanz, Ansorena, et al., 2001
Sanz, C.; Ansorena, D.; Bello, J.; Cid, C.,
Optimizing headspace temperature and time sampling for identification of volatile compounds in ground roasted Arabica coffee,
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Franco and Shibamoto, 2000
Franco, M.R.B.; Shibamoto, T.,
Volatile composition of some Brazilian fruits: umbu-caja (Spondias citherea), camu-camu (Myrciaria dubia), araca-boi (Eugenia stipitata), and cupuacu (Theobroma grandiflorum),
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Girard and Durance, 2000
Girard, B.; Durance, T.,
Headspace volatiles of sockeye and pink salmon as affected by retort process,
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Umano, Hagi, et al., 2000
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.),
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Hwan and Chou, 1999
Hwan, C.-H.; Chou, C.-C.,
Volatile components of the Chinese fermented soya bean curd as affected by the addition of ethanol in ageing solution,
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Umano, Nakahara, et al., 1999
Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger,
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Ding, Deng, et al., 1998
Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y.,
Analysis of volatile components in ox feces by capillary gas chromatography,
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Horiuchi, Umano, et al., 1998
Horiuchi, M.; Umano, K.; Shibamoto, T.,
Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide,
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Mölleken, Sinnwell, et al., 1998
Mölleken, U.; Sinnwell, V.; Kubeczka, K.-H.,
Essential oil composition of Smyrnium olusatrum,
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Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F.,
Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki,
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Girard and Lau, 1995
Girard, B.; Lau, O.L.,
Effect of maturity and storage on quality and volatile production of 'Jonagold' apples,
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Umano, Hagi, et al., 1995
Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T.,
Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system,
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. [all data]
Chung, Eiserich, et al., 1993
Chung, T.Y.; Eiserich, J.P.; Shibamoto, T.,
Volatile compounds identified in headspace samples of peanut oil heated under temperatures ranging from 50 to 200 °C,
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. [all data]
Kawakami, Kobayashi, et al., 1993
Kawakami, M.; Kobayashi, A.; Kator, K.,
Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process,
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. [all data]
Shimoda, Shiratsuchi, et al., 1993
Shimoda, M.; Shiratsuchi, H.; Minegishi, Y.; Osajima, Y.,
Flavor deterioration of nonfermented coarse-cut sausage during storage. Flavor as a factor of quality for nonfermented sausage. 2,
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Herain, MRAVEC, et al., 1991
Herain, J.; MRAVEC, D.; SCHNIERER, A.,
identification of the components of the reaction mixtures from transalkylation of the waste fraction of diisopropylbenzenes by capillary GC and GC-MS,
Chem. Listy, 1991, 85, 5, 535-538. [all data]
Kawakami and Kobayashi, 1991
Kawakami, M.; Kobayashi, A.,
Volatitle constituents of greem mate and roasted mate,
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Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
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. [all data]
Notes
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- 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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