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Benzene, 1-methoxy-2-methyl-

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Phase change 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director

Quantity Value Units Method Reference Comment
Tboil444.2KN/AWeast and Grasselli, 1989BS
Tboil445.0KN/AOlson, Hipsher, et al., 1947Uncertainty assigned by TRC = 0.5 K; TRC
Tboil444.88KN/ABoord, Greenlee, et al., 1945Uncertainty assigned by TRC = 0.3 K; TRC
Tboil557.35KN/APerkin, 1896Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Tfus239.05KN/AOlson, Hipsher, et al., 1947Uncertainty assigned by TRC = 0.5 K; TRC
Tfus238.97KN/ABoord, Greenlee, et al., 1945Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Tc662.0KN/AYoung, 1994Uncertainty assigned by TRC = 0.6 K; TRC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Gas phase ion energetics 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 as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
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 C8H10O+ (ion structure unspecified)

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
850. ± 8.van Beelen, Koblenz, et al., 2004T = 298K; PA derived by authors from GB with protonation entropy equated to Rln«sigma»(B)/«sigma»(BH+); MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
818. ± 8.van Beelen, Koblenz, et al., 2004T = 298K; PA derived by authors from GB with protonation entropy equated to Rln«sigma»(B)/«sigma»(BH+); MM

Ionization energy determinations

IE (eV) Method Reference Comment
7.90PEBehan, Dean, et al., 1976LLK
8.03 ± 0.02PEMaier and Turner, 1973LLK
8.1 ± 0.15CTSVoigt and Reid, 1964RDSH
8.24PEFriege and Klessinger, 1979Vertical value; LLK
8.24PEKobayashi and Nagakura, 1974Vertical value; LLK

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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Mass 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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118456

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Burawoy and Chamberlain, 1952
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 5409
Instrument Hilger E3 quartz spectrograph
Melting point - 34.1
Boiling point 171

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

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Column type Active phase Temperature (C) I Reference Comment
PackedApiezon L100.1005.Bogoslovsky, Anvaer, et al., 1978Chromatone N AW DNCS
PackedApiezon L150.1021.Bogoslovsky, Anvaer, et al., 1978Chromatone N AW DNCS

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5MS1007.Siani, Ramos, et al., 199930. m/0.32 mm/0.25 «mu»m, He, 70. C @ 5. min, 3. K/min; Tend: 250. C

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
PackedApiezon M1013.5Jalali-Heravi and Garkani-Nejad, 1993Chromosorb W; Column length: 2. m; Program: not specified

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-51013.Baccouri, Ben Temime, et al., 200730. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillaryHP-51013.Flamini, Tebano, et al., 200630. m/0.25 mm/0.25 «mu»m, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C
Capillary5 % Phenyl methyl siloxane1032.Estevez, Ventanas, et al., 200530. m/0.25 mm/1. «mu»m, He, 40. C @ 10. min, 7. K/min, 250. C @ 5. min

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51009.Priestap, van Baren, et al., 200330. m/0.2 mm/0.25 «mu»m, He, 75. C @ 4. min, 3. K/min; Tend: 220. C
CapillaryRSL-2001001.Jirovetz, Smith, et al., 200230. m/0.25 mm/0.25 «mu»m, H2, 40. C @ 2. min, 6. K/min, 280. C @ 10. min
CapillaryDB-1983.Guy and Vernin, 1996He, 70. C @ 5. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 300. C
CapillaryOV-1986.Wahab, Aboutabl, et al., 198760. m/0.50 mm/1.2 «mu»m, Helium, 2. K/min; Tstart: 40. C; Tend: 220. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51005.Hamm, Bleton, et al., 200530. m/0.25 mm/0.25 «mu»m, He; Program: 40C(1min) => 9C/min => 130C => 2C/min => 230C
CapillaryBPX-51009.Koutsoudaki, Krsek, et al., 200530. m/0.32 mm/0.5 «mu»m, He; Program: 60C(1min) => 3.5C/min => 180C => 20C/min => 280C(2min)
CapillaryDB-51005.Hamm, Bleton, et al., 200430. m/0.25 mm/0.25 «mu»m, He; Program: 40C(1min) => 9C/min => 130C => 2C/min => 230C
CapillarySE-301000.Vinogradov, 2004Program: not specified
CapillaryDB-51005.Hamm, Lesellier, et al., 200330. m/0.25 mm/0.25 «mu»m, He; Program: 40C (1min) => 9C/min => 130C => 2C/min => 230C

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1409.Priestap, van Baren, et al., 200350. m/0.25 mm/0.25 «mu»m, N2, 3. K/min; Tstart: 90. C; Tend: 220. C
CapillaryCarbowax 20M1390.Buttery, Maddox, et al., 1986He, 60. C @ 40. min, 1. K/min; Column length: 150. m; Column diameter: 0.66 mm; Tend: 170. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1432.Vinogradov, 2004Program: not specified
CapillaryInnowax FSC1424.Baser, Demirci, et al., 200360. m/0.25 mm/0.25 «mu»m, He; Program: 60C(10min) => 4C/min => 220C (10min) => 1C/min => 240C

References

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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]

Olson, Hipsher, et al., 1947
Olson, W.T.; Hipsher, H.F.; Buess, C.M.; Goodman, I.A.; Hart, I.; Lamneck, J.H.; Gibbons, L.C., The Synthesis and Purification of Ethers, J. Am. Chem. Soc., 1947, 69, 2451-4. [all data]

Boord, Greenlee, et al., 1945
Boord, C.E.; Greenlee, K.W.; Perilstein, W.L., , Am. Pet. Inst. Res. Proj. 45, Seventh Annu. Rep., Ohio State Univ., June 30, 1945. [all data]

Perkin, 1896
Perkin, W.H., LXIX. On Magnetic Rotatory Power, especially of Aromatic Compounds, J. Chem. Soc., 1896, 69, 1025-1257. [all data]

Young, 1994
Young, C.L., Personal Commun. 1994 1994, 1994. [all data]

van Beelen, Koblenz, et al., 2004
van Beelen, E.S.E.; Koblenz, T.A.; Ingemann, S.; Hammerum, S., Experimental and theoretical evaluation of proton affinities of furan, the methylphenols, and the related anisoles, J. Phys. Chem. A, 2004, 108, 2787. [all data]

Behan, Dean, et al., 1976
Behan, J.M.; Dean, F.M.; Johnstone, R.A.W., Photoelectron spectra of cyclic aromatic ethers. The question of the Mills-Nixon effect, Tetrahedron, 1976, 32, 167. [all data]

Maier and Turner, 1973
Maier, J.P.; Turner, D.W., Steric inhibition of resonance studied by molecular photoelectron spectroscopy Part 3. Anilines, Phenols and Related Compounds, J. Chem. Soc. Faraday Trans. 2, 1973, 69, 521. [all data]

Voigt and Reid, 1964
Voigt, E.M.; Reid, C., Ionization potentials of substituted benzenes and their charge-transfer spectra with tetracyanoethylene, J. Am. Chem. Soc., 1964, 86, 3930. [all data]

Friege and Klessinger, 1979
Friege, H.; Klessinger, M., Elektronenstruktur von Alkyl-aryl- und Alkyl-vinyl-ethern, Chem. Ber., 1979, 112, 1614. [all data]

Kobayashi and Nagakura, 1974
Kobayashi, T.; Nagakura, S., Photoelectron spectra of substituted benzenes, Bull. Chem. Soc. Jpn., 1974, 47, 2563. [all data]

Burawoy and Chamberlain, 1952
Burawoy, A.; Chamberlain, J.T., J. Chem. Soc., 1952, 2310. [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]

Siani, Ramos, et al., 1999
Siani, A.C.; Ramos, M.F.S.; Menezes-de-Lima, O., Jr.; Ribeiro-dos-Santos, R.; Fernadez-Ferreira, E.; Soares, R.O.A.; Rosas, E.C.; Susunaga, G.S.; Guimarães, A.C.; Zoghbi, M.G.B.; Henriques, M.G.M.O., Evaluation of anti-inflammatory-related activity of essential oils from the leaves and resin of species of Protium, J. Ethnopharmacol., 1999, 66, 1, 57-69, https://doi.org/10.1016/S0378-8741(98)00148-2 . [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]

Baccouri, Ben Temime, et al., 2007
Baccouri, B.; Ben Temime, S.; Campeol, E.; Cioni, P.L.; Daoud, D.; Zarrouk, M., Application of solid-phase microextraction to the analysis of volatile compounds in virgin olive oils from five new cultivars, Food Chem., 2007, 102, 3, 850-856, https://doi.org/10.1016/j.foodchem.2006.06.012 . [all data]

Flamini, Tebano, et al., 2006
Flamini, G.; Tebano, M.; Cioni, P.L.; Bagci, Y.; Dural, H.; Ertugrul, K.; Uysal, T.; Savran, A., A multivariate statistical approach to Centaurea classification using essential oil composition data of some species from Turkey, Pl. Syst. Evol., 2006, 261, 1-4, 217-228, https://doi.org/10.1007/s00606-006-0448-3 . [all data]

Estevez, Ventanas, et al., 2005
Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 2005, 53, 21, 8317-8324, https://doi.org/10.1021/jf051025q . [all data]

Priestap, van Baren, et al., 2003
Priestap, H.A.; van Baren, C.M.; Lira, P.D.L.; Coussio, J.D.; Bandoni, A.L., Volatile constituents of Aristolochia argentina, Phytochemistry, 2003, 63, 2, 221-225, https://doi.org/10.1016/S0031-9422(02)00751-3 . [all data]

Jirovetz, Smith, et al., 2002
Jirovetz, L.; Smith, D.; Buchbauer, G., Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry, J. Agric. Food Chem., 2002, 50, 16, 4643-4646, https://doi.org/10.1021/jf020129n . [all data]

Guy and Vernin, 1996
Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 1996, 8, 4, 455-462, https://doi.org/10.1080/10412905.1996.9700666 . [all data]

Wahab, Aboutabl, et al., 1987
Wahab, S.M.A.; Aboutabl, E.A.; El-Zalabani, S.M.; DePooter, H.L.; Al-Fallaha, B., The essential oil of olibanum, Planta Medica, 1987, 53, 04, 382-384, https://doi.org/10.1055/s-2006-962745 . [all data]

Hamm, Bleton, et al., 2005
Hamm, S.; Bleton, J.; Connan, J.; Tchapla, A., A chemical investigation by headspace SPME and GC-MS of volatile and semi-volatile terpenes in various olibanum samples, Phytochemistry, 2005, 66, 12, 1499-1514, https://doi.org/10.1016/j.phytochem.2005.04.025 . [all data]

Koutsoudaki, Krsek, et al., 2005
Koutsoudaki, C.; Krsek, M.; Rodger, A., Chemical composition and antibacterial activity of the essential oil and the gum of pistacia lentiscus Var. chia, J. Agric. Food Chem., 2005, 53, 20, 7681-7685, https://doi.org/10.1021/jf050639s . [all data]

Hamm, Bleton, et al., 2004
Hamm, S.; Bleton, J.; Tchapla, A., Headspace solid phase microextraction for screening for the presence of resins in Egyptian archaeological samples, J. Sep. Sci., 2004, 27, 3, 235-243, https://doi.org/10.1002/jssc.200301611 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Hamm, Lesellier, et al., 2003
Hamm, S.; Lesellier, E.; Bleton, J.; Tchapla, A., Optimization of headspace solid phase microextraction for gas chromatography/mass spectrometry analysis of widely different volatility and polarity terpenoids in olibanum, J. Chromatogr. A, 2003, 1018, 1, 73-83, https://doi.org/10.1016/j.chroma.2003.08.027 . [all data]

Buttery, Maddox, et al., 1986
Buttery, R.G.; Maddox, D.M.; Light, D.M.; Ling, L.C., Volatile components of yellow starthistle, J. Agric. Food Chem., 1986, 34, 5, 786-788, https://doi.org/10.1021/jf00071a004 . [all data]

Baser, Demirci, et al., 2003
Baser, K.H.C.; Demirci, B.; Dekebo, A.; Dagne, E., Essential oils of some Boswellia spp., myrrh and opopanax, Flavour Fragr. J., 2003, 18, 2, 153-156, https://doi.org/10.1002/ffj.1166 . [all data]


Notes

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References