Benzene, 1-methoxy-3-methyl-
- Formula: C8H10O
- Molecular weight: 122.1644
- IUPAC Standard InChI: InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
- IUPAC Standard InChIKey: OSIGJGFTADMDOB-UHFFFAOYSA-N
- CAS Registry Number: 100-84-5
- 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: Anisole, m-methyl-; m-Cresol methyl ether; m-Methoxytoluene; m-Methylanisole; Methyl m-tolyl ether; 1-Methoxy-3-methylbenzene; 3-Methoxytoluene; 3-Methylanisole; m-Cresyl methyl ether; Methyl m-cresyl ether; Methyl 3-methylphenyl ether; 1-Methyl-3-methoxybenzene; 3-Methylmethoxybenzene; 3-Methyl-1-methoxybenzene; NSC 6255
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry 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 by: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 12.81 | 100. | Sharma S.N., 1982 | Estimations by difference method [ Dorofeeva O.V., 1997] have reason to suppose that Cp(298.15 K) and S(298.15 K) values obtained by [83SHA3] may be underestimated by 10-25 J/mol*K. |
| 23.37 | 200. | ||
| 34.152 | 300. | ||
| 44.716 | 400. | ||
| 53.972 | 500. | ||
| 61.671 | 600. | ||
| 68.031 | 700. | ||
| 73.329 | 800. | ||
| 77.780 | 900. | ||
| 81.546 | 1000. | ||
| 84.751 | 1100. | ||
| 87.488 | 1200. | ||
| 89.835 | 1300. | ||
| 91.855 | 1400. | ||
| 93.599 | 1500. | ||
| 95.115 | 1600. | ||
| 96.432 | 1700. | ||
| 97.586 | 1800. | ||
| 98.597 | 1900. | ||
| 99.491 | 2000. |
Condensed phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -37.13 | kcal/mol | Ccb | Badoche, 1941 | Author's hf298_condensed=-40.25 kcal/mol |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -1056.86 | kcal/mol | Ccb | Badoche, 1941 | Author's hf298_condensed=-40.25 kcal/mol; Corresponding ΔfHºliquid = -37.12 kcal/mol (simple calculation by NIST; no Washburn corrections) |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
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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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| 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- 889 |
| NIST MS number | 228729 |
Gas Chromatography
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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 |
|---|---|---|---|---|---|
| Packed | Apiezon L | 100. | 1020. | Bogoslovsky, Anvaer, et al., 1978 | Chromatone N AW DNCS |
| Packed | Apiezon L | 150. | 1036. | Bogoslovsky, Anvaer, et al., 1978 | Chromatone N AW DNCS |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | Apiezon M | 1029.6 | Jalali-Heravi and Garkani-Nejad, 1993 | Chromosorb W; Column length: 2. m; Program: not specified |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-1 | 999.1 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1028. | Larsen and Frisvad, 1995 | 35. C @ 2. min, 6. K/min; Tend: 200. C |
| Capillary | Ultra-1 | 1001. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
| Capillary | BP-1 | 986. | Wilkins and Scholl, 1989 | 25. m/0.33 mm/1.00 μm, Nitrogen, 30. C @ 4. min, 5. K/min; Tend: 150. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VB-5 | 1011. | Karlshøj, Nielsen, et al., 2007 | 60. m/0.25 mm/1. μm, He; Program: 35C(1min) => 4C/min => 175C => 10C/min => 260C |
| Capillary | HP-5 | 1006. | Splivallo, Bossi, et al., 2007 | He; Program: 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | AT-Wax | 1426. | Kiss, Csoka, et al., 2011 | 60. m/0.25 mm/0.25 μm, Helium, 4. K/min; Tstart: 60. C; Tend: 280. C |
| Capillary | Carbowax 20M | 1430. | Seifert and King, 1982 | He, 50. C @ 10. min, 1. K/min, 170. C @ 60. min; Column length: 150. m; Column diameter: 0.64 mm |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1441. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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.
Sharma S.N., 1982
Sharma S.N.,
Infrared and laser Raman spectra of m- and p-methylanisoles,
Acta Phys. Pol., 1982, A62, 449-456. [all data]
Dorofeeva O.V., 1997
Dorofeeva O.V.,
Unpublished results. Thermocenter of Russian Academy of Science, Moscow, 1997. [all data]
Badoche, 1941
Badoche, M.,
No 19. - Chaleurs de combustion du phenol, du-m-cresol et del leurs ethers; par M. Marius BADOCHE.,
Bull. Soc. Chim. Fr., 1941, 8, 212-220. [all data]
Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]
Jalali-Heravi and Garkani-Nejad, 1993
Jalali-Heravi, M.; Garkani-Nejad, Z.,
Prediction of gas chromatographic retention indices of some benzene derivatives,
J. Chromatogr., 1993, 648, 2, 389-393, https://doi.org/10.1016/0021-9673(93)80421-4
. [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]
Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C.,
Characterization of volatile metabolites from 47 Penicillium taxa,
Mycol. Res., 1995, 99, 10, 1153-1166, https://doi.org/10.1016/S0953-7562(09)80271-2
. [all data]
Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333
. [all data]
Wilkins and Scholl, 1989
Wilkins, C.K.; Scholl, S.,
Volatile metabolites of some barley storage molds,
Internat. J. Food Microbiol., 1989, 8, 1, 11-17, https://doi.org/10.1016/0168-1605(89)90075-5
. [all data]
Karlshøj, Nielsen, et al., 2007
Karlshøj, K.; Nielsen, P.V.; Larsen, T.O.,
Prediction of Penicillium expansum Spoilage and Patulin Concentration in Apples Used for Apple Juice Production by Electronic Nose Analysis,
J. Agric. Food Chem., 2007, 55, 11, 4289-4298, https://doi.org/10.1021/jf070134x
. [all data]
Splivallo, Bossi, et al., 2007
Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P.,
Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction,
Phytochemistry, 2007, 68, 20, 2584-2598, https://doi.org/10.1016/j.phytochem.2007.03.030
. [all data]
Kiss, Csoka, et al., 2011
Kiss, M.; Csoka, M.; Gyorfi, J.; Korany, K.,
Comparison of the fragrance constituents of Tuber aestivium and Tuber Brumale gathered in Hungary,
J. Appl. Botany Food Quality, 2011, 84, 102-110. [all data]
Seifert and King, 1982
Seifert, R.M.; King, A.D., Jr.,
Identification of some volatile constituents of Aspergillus clavatus,
J. Agric. Food Chem., 1982, 30, 4, 786-790, https://doi.org/10.1021/jf00112a044
. [all data]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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