α-Methylstyrene
- Formula: C9H10
- Molecular weight: 118.1757
- IUPAC Standard InChIKey: XYLMUPLGERFSHI-UHFFFAOYSA-N
- CAS Registry Number: 98-83-9
- 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: Benzene, (1-methylethenyl)-; Styrene, α-methyl-; α-Methylstyrol; β-Phenylpropylene; Isopropenylbenzene; 1-Methyl-1-phenylethylene; 1-Phenyl-1-methylethylene; 1-Propene, 2-phenyl-; 2-Phenyl-1-propene; 2-Phenylpropene; (1-Methylethenyl)benzene; AS-Methylphenylethylene; β-phenylpropene; α-Methylstyreen; α-Metil-stirolo; Isopropenil-benzolo; Isopropenyl-benzeen; Isopropenyl-benzol; 2-Phenylpropylene; UN 2303; Benzene, isopropenyl-; 2-Phenyl-2-propene; 1-Methyl-1-phenylethene; NSC 9400; a-methylstyrene
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Gas phase ion energetics data
Go To: Top, 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C9H10+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Proton affinity (review) | 864.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 835.3 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.3 ± 0.1 | EI | Koppel, Schwarz, et al., 1974 | LLK |
8.18 ± 0.04 | EI | Benito, Seidl, et al., 1973 | LLK |
8.35 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
8.50 | PE | Chizhov, Timoshenko, et al., 1986 | Vertical value; LBLHLM |
8.52 | PE | Kobayashi, Yokota, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C9H9+ | 11.8 ± 0.1 | H | EI | Koppel, Schwarz, et al., 1974 | LLK |
De-protonation reactions
C9H9- + =
By formula: C9H9- + H+ = C9H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1613. ± 23. | kJ/mol | G+TS | Bartmess and Burnham, 1984 | gas phase; between H2O, MeOH; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1586. ± 23. | kJ/mol | IMRB | Bartmess and Burnham, 1984 | gas phase; between H2O, MeOH; B |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, 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 | Japan AIST/NIMC Database- Spectrum MS-NW-2072 |
NIST MS number | 229186 |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, 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, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-101 | 0. | 948. | Skrbic and Vojinovic-Miloradov, 1994 | |
Capillary | OV-101 | 100. | 973. | Engewald, Topalova, et al., 1987 | Column length: 50. m; Column diameter: 0.30 mm |
Capillary | Squalane | 106. | 960. | Kugucheva and Mashinsky, 1983 | He; Column length: 100. m |
Capillary | Squalane | 96. | 958. | Kugucheva and Mashinsky, 1983 | He; Column length: 100. m |
Capillary | SE-30 | 70. | 966.4 | Tóth, 1983 | N2; Column length: 15. m; Column diameter: 0.25 mm |
Capillary | SE-30 | 130. | 980. | Bredael, 1982 | Column length: 100. m; Column diameter: 0.5 mm |
Capillary | SE-30 | 80. | 968. | Bredael, 1982 | Column length: 100. m; Column diameter: 0.5 mm |
Packed | Apiezon L | 150. | 1016. | Jaworski, 1982 | Column length: 3. m |
Capillary | Squalane | 86. | 957.8 | Macák, Nabivach, et al., 1982 | N2; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 96. | 960. | Macák, Nabivach, et al., 1982 | N2; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 972.5 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | OV-101 | 120. | 977.4 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | OV-101 | 140. | 983.1 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | Squalane | 86. | 957.8 | Nabivach, Bur'yan, et al., 1978 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 96. | 960.0 | Nabivach, Bur'yan, et al., 1978 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | SE-30 | 65. | 963.1 | Svob, Deur-Siftar, et al., 1974 | He; Column length: 25.5 m; Column diameter: 0.5 mm |
Capillary | SE-30 | 65. | 963.1 | Svob, Deur-Siftar, et al., 1974 | He; Column length: 25.5 m; Column diameter: 0.5 mm |
Capillary | SE-30 | 65. | 963.2 | Svob, Deur-Siftar, et al., 1974 | He; Column length: 25.5 m; Column diameter: 0.5 mm |
Capillary | SE-30 | 65. | 963.1 | Svob, Deur-Siftar, et al., 1974 | He; Column length: 25.5 m; Column diameter: 0.5 mm |
Capillary | SE-30 | 65. | 963.1 | Svob, Deur-Siftar, et al., 1974 | He; Column length: 25.5 m; Column diameter: 0.5 mm |
Capillary | SE-30 | 65. | 963.5 | Svob and Deur-Siftar, 1974 | He; Column length: 25.5 m; Column diameter: 0.5 mm |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Carbowax 20M | 110. | 1357.2 | Boneva and Vassilev, 1996 | 50. m/0.32 mm/0.3 μm, N2 |
Capillary | Carbowax 20M | 120. | 1366. | Boneva and Vassilev, 1996 | 50. m/0.32 mm/0.3 μm, N2 |
Capillary | PEG-20M | 70. | 1320.9 | Tóth, 1983 | N2; Column length: 30. m; Column diameter: 0.3 mm |
Packed | Carbowax 20M | 150. | 1353.3 | Ellis and Still, 1979 | Chromosorb W, AW-DMCS |
Packed | Carbowax 20M | 115. | 1351.4 | Ellis and Still, 1979 | Chromosorb G |
Packed | Carbowax 20M | 115. | 1352.2 | Ellis and Still, 1979 | Chromosorb G |
Packed | Carbowax 20M | 165. | 1363. | Ellis and Still, 1979, 2 | Chromosorb W, AW-DMCS |
Capillary | Carbowax 20M | 90. | 1300.1 | Döring, Estel, et al., 1974 | Column length: 100. m; Column diameter: 0.2 mm |
Packed | PEG-20M | 120. | 1294.7 | Still, Evans, et al., 1972 | Chromosorb G; Column length: 3. m |
Packed | PEG-20M | 120. | 1295.6 | Still, Evans, et al., 1972 | Chromosorb G; Column length: 3. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Sil 8CB-MS | 986. | Elmore, Cooper, et al., 2005 | 0. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 280. C @ 5. min |
Capillary | DB-5 | 987.9 | Xu, van Stee, et al., 2003 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
Capillary | DB-1 | 980.0 | Helmig, Klinger, et al., 1999 | 60. m/0.32 mm/1. μm, -50. C @ 2. min, 6. K/min; Tend: 175. C |
Capillary | DB-1 | 964.9 | Helmig, Pollock, et al., 1996 | 30. m/0.25 mm/1. μm, 6. K/min; Tstart: -50. C; Tend: 180. C |
Packed | SE-30 | 985. | Fischer and Kusch, 1990 | Chromosorb W AW (80-100 mesh), 5. K/min; Column length: 1.5 m; Tstart: 60. C; Tend: 280. C |
Capillary | SE-54 | 974.0 | Shapi and Hesso, 1990 | 25. m/0.32 mm/0.15 μm, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min |
Capillary | SE-54 | 974.0 | Shapi and Hesso, 1990 | 25. m/0.32 mm/0.15 μm, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min |
Capillary | SE-54 | 974.0 | Shapi and Hesso, 1990 | 25. m/0.32 mm/0.15 μm, He, 40. C @ 1. min, 5. K/min, 280. C @ 15. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 966. | Mattinen, Tuominen, et al., 1995 | 30. m/0.32 mm/1. μm, He; Program: 40C(3min) => 5C/min => 150C => 10C/min => 210C(30min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Wax 52CB | 1326. | Alasalvar, Taylor, et al., 2005 | 60. m/0.25 mm/0.25 μm, 35. C @ 4. min, 3. K/min; Tend: 203. C |
Capillary | FFAP | 1358. | Ott, Fay, et al., 1997 | 30. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min |
Capillary | CP-WAX 57CB | 1305. | Baltes and Mevissen, 1988 | He, 50. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.24 mm; Tend: 210. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH | 969. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Capillary | OV-101 | 965. | Zenkevich, 2001 | N2, 4. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 60. C; Tend: 240. C |
Capillary | BP-1 | 972. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
Capillary | Methyl Silicone | 965.23 | Baraldi, Rapparini, et al., 1999 | 60. m/0.25 mm/0.25 μm, 40. C @ 10. min, 5. K/min; Tend: 220. C |
Capillary | OV-101 | 964. | Orav, Kailas, et al., 1999 | 50. m/0.20 mm/0.50 μm, Helium, 30. C @ 6. min, 1. K/min; Tend: 100. C |
Capillary | SP-2100 | 961. | Fischer and Kusch, 1993 | He, 40. C @ 3. min, 5. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 280. C |
Capillary | OV-101 | 968. | Mandelshtam, Kharicheva, et al., 1991 | Helium, 50. C @ 0. min, 3. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane with 5 % Ph groups | 987. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | Polydimethyl siloxane with 5 % Ph groups | 988. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | DB-5 MS | 994. | Cajka, Hajslova, et al., 2007 | 30. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min) |
Capillary | Polymethylsiloxane, (PMS-20000) | 966. | Cornwell and Cordano, 2003 | Program: not specified |
Capillary | DB-1 | 967. | Hathcock and Bertsch, 1993 | 100. m/0.25 mm/0.5 μm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 963. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 968. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Carbowax 20M | 90. | 1300. | Sutter, Peterson, et al., 1997 |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1325. | Umano, Nakahara, et al., 1999 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1321. | Cornwell and Cordano, 2003 | Program: not specified |
Lee's RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 151.1 | Fuentes, Font, et al., 2007 | Column length: 60. m; Program: not specified |
Capillary | DB-5MS | 155.1 | Aracil, Font, et al., 2005 | Column length: 60. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | HP-5MS | 155.89 | Cheng, Liu, et al., 2005 | 30. m/0.30 mm/0.25 μm, He; Program: 50 0C (2 min) 8 0C/min -> 120 0C (3 min) 10 0C/min -> 230 0C |
References
Go To: Top, Gas phase ion energetics data, 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.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
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Koppel, Schwarz, et al., 1974
Koppel, C.; Schwarz, H.; Bohlmann, F.,
Elektronenstossinduzierte fragmentierung von acetylenverbindungen. VIII. Struktur der stabilen und instabilen ionen[C9H9]+ aus isomeren C9H10- kohlenwasserstoffen,
Org. Mass Spectrom., 1974, 8, 25. [all data]
Benito, Seidl, et al., 1973
Benito, I.; Seidl, H.; Bock, H.,
Efectos electronicos y estericos de sustituyentes alquilicos y silicicos sobre el sistema electronico π del estireno,
Rev. Fac. Cienc. Univ. Oviedo, 1973, 14, 95. [all data]
Watanabe, Nakayama, et al., 1962
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Ionization potentials of some molecules,
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Chizhov, Timoshenko, et al., 1986
Chizhov, Y.V.; Timoshenko, M.M.; Kleimenov, V.I.; Borisov, Y.A.; Zol'nikova, G.P.; Kravtsov, D.N.; Kritskaya, I.I.,
Investigation of the mechanism of fragment coordination of aromatic molecules with transition metals by photoelectron spectroscopy - tricarbonyliron complexes,
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Effect of central substituents on the gas phase acidities of propenes,
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A contribution to the qualitative GC analysis of some non-chlorinated xenobiotic chemicals in waste waters,
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Structure-Retention Correlations of Hydrocarbons in GLC and GSC. Alkenylbenzenes,
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Kugucheva, E.E.; Mashinsky, V.I.,
Retention Indices of Aromatic Hydrocarbons on Capillary Columns with Squalan and Polyphenyl Ether,
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Tóth, 1983
Tóth, T.,
Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures,
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Retention indices of hydrocarbons on SE-30,
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Wybrane przyklady stosowania systemu indeksów retencji,
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Mechanisms of the thermal degradation of alkylbenzenes,
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Ellis and Still, 1979, 2
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Comparison of volatiles of cultured and wild sea bream (Sparus aurata) during storage in ice by dynamic headspace analysis/gas chromatography-mass spectrometry,
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Notes
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- Symbols used in this document:
AE Appearance energy ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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