Benzeneacetic acid, methyl ester
- Formula: C9H10O2
- Molecular weight: 150.1745
- IUPAC Standard InChIKey: CRZQGDNQQAALAY-UHFFFAOYSA-N
- CAS Registry Number: 101-41-7
- 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. - Other names: Acetic acid, phenyl-, methyl ester; Methyl α-toluate; Methyl benzeneacetate; Methyl phenylacetate; Methyl 2-phenylacetate; Phenylacetic acid, methyl ester; Methyl ester of phenylacetic acid; Mephaneine; Methyl phenylethanoate; Methyl benzeneethanoate; NSC 401667
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Phase change data
Go To: Top, 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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 491.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 57.4 | kJ/mol | GC | Hoskovec, Grygarová, et al., 2005 | Based on data from 333. to 433. K.; AC |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
404.7 | 0.067 | Weast and Grasselli, 1989 | BS |
Gas Chromatography
Go To: Top, Phase change data, 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, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | ZB-1 | 100. | 1145.6 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 110. | 1147.51 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 120. | 1149.57 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 130. | 1151.74 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 140. | 1154.04 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 150. | 1156.39 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 160. | 1158.7 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 60. | 1139.02 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 70. | 1140.48 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 80. | 1142.07 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 90. | 1143.76 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Packed | Apolane | 120. | 1148.6 | Kuchar, Tomková, et al., 1985 | He, Chromosorb W HP; Column length: 1. m |
Packed | SE-30 | 150. | 1160. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
Packed | SE-30 | 200. | 1170. | Haken, Hartley, et al., 1983 | Chromosorb W AW DMCS; Column length: 3.7 m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 1187. | Alissandrakis E., Tarantilis P.A., et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 3C/min => 160C => 10C/min => 200C |
Capillary | DB-1 | 1142. | Jenett-Siems, Schimming, et al., 1998 | Program: not specified |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1186. | Rout, Rao, et al., 2007 | 25. m/0.25 mm/0.25 μm, He, 2. K/min, 200. C @ 60. min; Tstart: 60. C |
Capillary | HP-5MS | 1179. | 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 | DB-5MS | 1148. | Seo and Baek, 2005 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 200. C @ 20. min; Tstart: 40. C |
Capillary | SPB-5 | 1178. | 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 | HP-5 | 1178. | Stashenko, Jaramillo, et al., 2004 | 50. m/0.2 mm/0.2 μm, He, 40. C @ 15. min, 3. K/min, 250. C @ 40. min |
Capillary | HP-5 | 1177. | Flamini, Luigi Cioni, et al., 2003 | 30. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C |
Capillary | DB-1 | 1141. | 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 | BP-1 | 1148. | Tan, Wilkins, et al., 1989 | H2, 40. C @ 2. min, 4. K/min, 240. C @ 75. min; Column length: 12. m |
Capillary | OV-1 | 1144. | Tan, Holland, et al., 1988 | He, 8. K/min, 280. C @ 10. min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 40. C |
Packed | SE-30 | 1156. | van den Dool and Kratz, 1963 | Celite; Tstart: 75. C; Tend: 228. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | VF-5MS | 1193.6 | Tret'yakov, 2008 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
Capillary | DB-1 | 1143. | Eri, Khoo, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: -20C (5min) => 10C/min => 100C => 4C/min => 200C => 10C/min => 280C |
Capillary | DB-1 | 1150. | Eri, Khoo, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: -20C (5min) => 10C/min => 100C => 4C/min => 200C => 10C/min => 280C |
Packed | SE-30 | 1155. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-351 | 1748. | Bonvehí, 2005 | 50. m/0.32 mm/0.2 μm, He, 5. K/min; Tstart: 60. C; Tend: 220. C |
Capillary | OV-351 | 1748. | Bonvehi and Coll, 2003 | 50. m/0.32 mm/0.2 μm, He, 5. K/min; Tstart: 60. C; Tend: 220. C |
Capillary | DB-Wax | 1749. | Umano, Hagi, et al., 1992 | He, 40. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C |
Packed | Carbowax 20M | 1761. | van den Dool and Kratz, 1963 | Celite 545, 4.6 K/min; Tstart: 75. C; Tend: 228. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 1177. | Nawrath, Mgode, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min; Tend: 320. C |
Capillary | HP-5 MS | 1177. | Pino, Marquez, et al., 2010 | 30. m/0.32 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 240. C @ 10. min |
Capillary | HP-5 MS | 1180. | Karlsson, Birgersson, et al., 2009 | 30. m/0.25 mm/0.25 μm, Hydrogen, 30. C @ 5. min, 8. K/min, 230. C @ 10. min |
Capillary | HP-1 | 1117. | Nyegue, Ndoye, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 10. K/min; Tstart: 70. C; Tend: 220. C |
Capillary | HP-5 | 1178.9 | 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 | 1145. | 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 | 1177. | Tellez, Khan, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
Capillary | DB-1 | 1133. | Peppard, 1992 | 30. m/0.25 mm/1.0 μm, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C |
Capillary | DB-1 | 1154. | Peppard, 1992 | 30. m/0.25 mm/1.0 μm, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C |
Capillary | DB-1 | 1144. | Flath, Matsumoto, et al., 1989 | 60. m/0.32 mm/0.25 μm, 4. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | DB-1 | 1144. | Flath, Matsumoto, et al., 1989 | 60. m/0.32 mm/0.25 μm, 4. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | DB-1 | 1144. | Takeoka and Butter, 1989 | He, 30. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 210. C |
Capillary | DB-1 | 1145. | Takeoka and Butter, 1989 | He, 30. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 210. C |
Capillary | DB-1 | 1144. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C |
Capillary | DB-1 | 1143. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 250. C |
Capillary | OV-101 | 1149. | Pinkston, Spiteller, et al., 1981 | H2, 80. C @ 7. min, 2. K/min; Column length: 30. m; Column diameter: 0.3 mm; Tend: 275. C |
Capillary | OV-101 | 1149. | Spiteller and Spiteller, 1979 | He, 75. C @ 7. min, 2. K/min; Column length: 25. m; Tend: 280. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane with 5 % Ph groups | 1183. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | Polydimethyl siloxane with 5 % Ph groups | 1194. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | HP-5 MS | 1176. | Pino, Marquez, et al., 2010 | 30. m/0.32 mm/0.25 μm, Helium; Program: not specified |
Capillary | CP Sil 8 CB | 1176. | Meekijjaroenroj, Bessière, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 50C(3min) => 3C/min => 100C => 2.7C/min => 140C => 2.4C/min => 180C => 6C/min => 250C |
Capillary | VF-5MS | 1160. | Xie, Sun, et al., 2006 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(1min) => 15C/min => 100C => 4C/min => 250C (1min) |
Capillary | SE-30 | 1154. | Vinogradov, 2004 | Program: not specified |
Capillary | HP-1 | 1150. | Rowland, Blackman, et al., 1995 | 25. m/0.25 mm/0.25 μm; Program: 30 0C (4 min) 6 K/min -> 200 0C 15 K/min -> 250 0C (20 min) |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1155. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1754. | Karlsson, Birgersson, et al., 2009 | 30. m/0.25 mm/0.25 μm, Hydrogen, 30. C @ 5. min, 8. K/min, 230. C @ 10. min |
Capillary | CP Wax 52 CB | 1725. | Chen, Chyau, et al., 2007 | 60. m/0.25 mm/0.25 μm, Helium, 3. K/min; Tstart: 40. C; Tend: 220. C |
Capillary | TC-Wax | 1760. | Suhardi, Suzuki, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 230. C @ 10. min |
Capillary | DB-Wax | 1758. | Werkhoff, Güntert, et al., 1998 | 60. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C |
Capillary | Carbowax 20M | 1726. | Kawakami, Kobayashi, et al., 1993 | He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C |
Capillary | Carbowax 20M | 1750. | Buttery, Ling, et al., 1980 | 50. C @ 30. min, 1. K/min; Column length: 150. m; Column diameter: 0.64 mm; Tend: 170. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1747. | Vinogradov, 2004 | Program: not specified |
Capillary | HP Innowax FSP | 1779. | Tasdemir, Demirci, et al., 2003 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C (10min) => 1C/min => 240C |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1761. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Polyethylene Glycol | 1747. | MacLeod and Pieris, 1981 | Program: not specified |
References
Go To: Top, Phase change data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Weast and Grasselli, 1989
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Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30,
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Notes
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- Symbols used in this document:
Tboil Boiling point ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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