4-Acetylanisole
- Formula: C9H10O2
- Molecular weight: 150.1745
- IUPAC Standard InChIKey: NTPLXRHDUXRPNE-UHFFFAOYSA-N
- CAS Registry Number: 100-06-1
- 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. - Other names: Acetophenone, 4'-methoxy-; Ethanone, 1-(4-methoxyphenyl)-; p-Acetylanisole; p-Methoxyacetophenone; p-Methoxyphenyl methyl ketone; Linarodin; Novatone; Vananote; 4-Methoxyphenyl methyl ketone; 4'-Methoxyacetophenone; 4-Methoxyacetophenone; para-Methoxyacetophenone; Acetanisole; Methyl p-methoxyphenyl ketone; 4-Methoxyacetofenon; Acetophenone, p-methoxy-; p-Metoxyacetophenone; Methyl 4-methoxyphenyl ketone; NSC 209523; 4-Methoxyacetophenon; Anise ketone; 1-(4-Methoxyphenyl)ethanone; para-Methoxyacetophenone (acetanisole)
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Phase change data
Go To: Top, Gas phase ion energetics data, IR Spectrum, 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 compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 531.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 312. | K | N/A | Vowinkel, 1966 | Uncertainty assigned by TRC = 3. K; TRC |
Tfus | 311.65 | K | N/A | Serpinskii, Voitkevich, et al., 1958 | Uncertainty assigned by TRC = 1.5 K; TRC |
Tfus | 311.4 | K | N/A | Serpinskii, Voitkevich, et al., 1954 | Uncertainty assigned by TRC = 0.7 K; TRC |
Tfus | 311.15 | K | N/A | Atkins, 1915 | Uncertainty assigned by TRC = 1. K; TRC |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
426.2 | 0.034 | Aldrich Chemical Company Inc., 1990 | BS |
411.7 | 0.020 | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
15.9 | 322. | A,ME | Stephenson and Malanowski, 1987 | Based on data from 311. to 334. K. See also Serpinskii, Voitkevich, et al., 1954, 2.; AC |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
18.56 ± 0.05 | 311.4 | V | Aihara, 1959 | crystal phase; ALS |
18.6 | 276. to 300. | V | Aihara, 1959, 2 | AC |
22.4 | 308. | A | Serpinskii, Voitkevich, et al., 1954, 2 | Based on data from 283. to 333. K. See also Jones, 1960 and Stephenson and Malanowski, 1987.; AC |
Gas phase ion energetics data
Go To: Top, Phase change data, IR Spectrum, 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:
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Proton affinity (review) | 214.1 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 206.4 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.2 ± 0.1 | PE | Egdell, Green, et al., 1975 | LLK |
8.62 ± 0.05 | EI | Foffani, Pignataro, et al., 1964 | RDSH |
8.52 | PE | Distefano, Granozzi, et al., 1987 | Vertical value; LBLHLM |
8.65 | PE | Gal, Geribaldi, et al., 1985 | Vertical value; LBLHLM |
8.65 | PE | Koenig, Wielesek, et al., 1977 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C8H7O2+ | 10.69 ± 0.04 | CH3 | EI | Helal and Zahran, 1978 | LLK |
C8H7O2+ | 10.2 ± 0.1 | CH3 | EI | Chin and Harrison, 1969 | RDSH |
IR Spectrum
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- LIQUID; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-400 CM-1) $$ SEE SPECTRUM NO. 3706 FOR "LIQUID (NEAT)" AND SPECTRUM NO. 8646 FOR "10% SOLUTION" STATES; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (10% CCl4 FOR 3800-1335, 10% CS2 FOR 1335-400 CM-1) $$ SEE SEPCTRUM NO. 3706 FOR "LIQUID (NEAT)" AND SPECTRUM NO. 8647 FOR "2% SOLUTION" STATES; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, 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
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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 | D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY |
NIST MS number | 63846 |
Gas Chromatography
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, 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 | SE-30 | 100. | 1337.0 | Tudor, 1997 | 40. m/0.35 mm/0.35 μm |
Packed | OV-101 | 120. | 1310.9 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 130. | 1314.3 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 140. | 1325.8 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-3 | 120. | 1392.4 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-3 | 130. | 1394. | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 160. | 1333.4 | Hassani and Meklati, 1992 | N2, Chromosorb G HP; Column length: 5. m |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 2144. | Nishimura, Yamaguchi, et al., 1989 | 2. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 1345. | 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 | HP-5 | 1348. | Aligiannis, Kalpoutzakis, et al., 2001 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 3. K/min; Tend: 280. C |
Capillary | HP-5 | 1369. | David, Scanlan, et al., 2000 | 50. m/0.32 mm/1.05 μm, He, 2. K/min; Tstart: 50. C; Tend: 290. C |
Capillary | OV-1 | 1337. | Bicchi, Fresia, et al., 1997 | 25. m/0.25 mm/0.3 μm, H2, 50. C @ 1. min, 3. K/min, 200. C @ 20. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1338. | Basile, Senatore, et al., 2006 | 30. m/0.25 mm/0.25 μm; Program: 40C(5min) => 2C/min => 250C(15min) => 10C/min => 270C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Innowax | 2120. | Adamiec, Cejpek, et al., 2001 | 30. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 60. C; Tend: 220. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Wax 52CB | 2144. | Romeo, Ziino, et al., 2007 | 60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | DB-5 | 25. | 1348. | Hemmateenejad, Jawadnia, et al., 2007 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 1360. | Jerkovic, Tuberso, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 18. min |
Capillary | DB-1-MS | 1303. | Takeoka, Hobbs, et al., 2010 | 60. m/0.25 mm/0.25 μm, Helium, 30. C @ 4. min, 2. K/min, 200. C @ 35. min |
Capillary | Elite-5MS | 1355. | Tava, Pecetti, et al., 2007 | 30. m/0.32 mm/0.5 μm, He, 40. C @ 5. min, 4. K/min, 280. C @ 10. min |
Capillary | HP-5 MS | 1350. | Vagionas, Graikou, et al., 2007 | 30. m/0.25 mm/0.25 μm, Helium, 3. K/min; Tstart: 60. C; Tend: 280. C |
Capillary | DB-5 | 1304. | Senatore, Landolfi, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min |
Capillary | DB-5 | 1345. | Tellez, Khan, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
Capillary | HP-5MS | 1348. | Afsharypuor and Jahromy, 2003 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 275. C |
Capillary | DB-5 | 1303. | Senatore and Bruno, 2003 | 30. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min; Tend: 260. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1-MS | 1302. | Takeoka, Hobbs, et al., 2010 | 60. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | OV-101 | 1311. | Ebrahimi and Hadjmohammadi, 2006 | Program: not specified |
Capillary | SE-30 | 1327. | Vinogradov, 2004 | Program: not specified |
Capillary | HP-5 | 1369.0 | David, Scanlan, et al., 2002 | 50. m/0.32 mm/1.05 μm, He; Program: not specified |
Capillary | DB-1 | 1310. | Marlatt, Ho, et al., 1992 | 30. m/0.25 mm/0.25 μm; Program: not specified |
Capillary | SE-54 | 1350. | Fagan, Kepner, et al., 1982 | He; Column length: 35. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | SE-54 | 1355. | Fagan, Kepner, et al., 1982 | He; Column length: 35. m; Column diameter: 0.25 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | TC-Wax | 2150. | Shuichi, Masazumi, et al., 1996 | 80. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C |
Capillary | TC-Wax | 2164. | Shuichi, Masazumi, et al., 1996 | 80. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SOLGel-Wax | 2116. | Shu and Shen, 2008 | 30. m/0.53 mm/0.50 μm, Helium; Program: 40 0C 7 0C/min -> 180 0C 10 0C/min -> 240 0C (10 min) |
Capillary | SOLGel-Wax | 2115. | Shu and Shen, 2008 | 30. m/0.53 mm/0.50 μm, Helium; Program: not specified |
Capillary | Carbowax 20M | 2115. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, 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.
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Vowinkel, 1966
Vowinkel, E.,
Preparation of Aryl Alky8 Ethers by Means of O-Alkyl-N,N'-dicyclohexyl- isoureas,
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Serpinskii, Voitkevich, et al., 1958
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Trudy Vsesoyuz. Nauch.-Issledovatel. Inst. Sintet. I. Natural. Dushistykh Veshchestv, 1958, 4, 125. [all data]
Serpinskii, Voitkevich, et al., 1954
Serpinskii, V.V.; Voitkevich, S.A.; Lyuboshits, N.Y.,
Zh. Fiz. Khim., 1954, 28, 1969. [all data]
Atkins, 1915
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Spectrochemical Experiments,
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Zh. Fiz. Khim., 1954, 28, 810. [all data]
Aihara, 1959
Aihara, A.,
Estimation of the energy of hydrogen bonds formed in crystals. I. Sublimation pressures of some organic molecular crystals and the additivity of lattice energy,
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Aihara, Ariyuki,
Estimation of the Energy of Hydrogen Bonds Formed in Crystals. I. Sublimation Pressures of Some Organic Molecular Crystals and the Additivity of Lattice Energy,
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Jones, 1960
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Sublimation Pressure Data for Organic Compounds.,
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Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
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Photoelectron spectra of substituted benzenes,
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Ionization potentials and substituent effects for aromatic carbonyl compounds,
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Hyperconjugative interactions in halogen-substituted carbonyls: Ultraviolet photoelectron spectroscopy of w-halogenoacetophenones,
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Substituent effects on ion abundances and energetics in substituted acetophenones,
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Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations,
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Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases,
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Steam distillation-solid-phase microextraction for the detection of Ephedra sinica in herbal preparations,
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Notes
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point Tfus Fusion (melting) point ΔsubH Enthalpy of sublimation ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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