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Benzene, 1-methoxy-4-methyl-

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Gas 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: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
52.92100.Sharma S.N., 1982Estimations 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.
96.81200.
141.46300.
185.54400.
224.36500.
256.74600.
283.52700.
305.84800.
324.59900.
340.461000.
353.961100.
365.481200.
375.371300.
383.871400.
391.221500.
397.591600.
403.141700.
408.001800.
412.261900.
416.022000.

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
Tboil447.2KN/AWeast and Grasselli, 1989BS
Tboil450.9KN/AOgimachi, Andrews, et al., 1955Uncertainty assigned by TRC = 3. K; TRC
Tboil449.9KN/AOlson, Hipsher, et al., 1947Uncertainty assigned by TRC = 0.5 K; TRC
Tboil449.7KN/ABoord, Greenlee, et al., 1945Uncertainty assigned by TRC = 0.2 K; TRC
Tboil443.75KN/APerkin, 1896Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tfus241.10KN/AOlson, Hipsher, et al., 1947Uncertainty assigned by TRC = 0.3 K; TRC
Tfus241.96KN/ABoord, Greenlee, et al., 1945Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Tc666.KN/AYoung, 1994Uncertainty assigned by TRC = 1. 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 evaluated as indicated in comments:
L - Sharon G. Lias

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

Quantity Value Units Method Reference Comment
IE (evaluated)7.90 ± 0.05eVN/AN/AL

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
841. ± 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
809. ± 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
7.90 ± 0.03PIPonomarev, Arapov, et al., 1986LBLHLM
7.85EICooks, Bertrand, et al., 1973LLK
7.91CTSPitt, Carey, et al., 1972LLK
7.83EIHoffman and Bursey, 1971LLK
8.3 ± 0.1EIBrown, 1970RDSH
8.0 ± 0.15CTSVoigt and Reid, 1964RDSH
8.14 ± 0.01PEBernardi, Distefano, et al., 1975Vertical value; LLK
8.18PEKobayashi and Nagakura, 1974Vertical value; LLK
8.17PEEaton and Traylor, 1974Vertical value; LLK
8.16PEDewar, Ernstbrunner, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H7+12.9?EIHarrison, Haynes, et al., 1965RDSH
C7H7+12.59?EIHoffman and Bursey, 1971LLK
C7H7O+11.36 ± 0.05CH3PIPonomarev, Arapov, et al., 1986LBLHLM
C7H7O+11.5 ± 0.1CH3EIBrown, 1970RDSH
C7H7O+10.8 ± 0.1CH3EITait, Shannon, et al., 1962RDSH
C7H8+11.23HCHOEICooks, Bertrand, et al., 1973LLK
C7H8+11.1 ± 0.1CH2OEIBrown, 1970RDSH
C8H9O+11.91HEIHoffman and Bursey, 1971LLK

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- 650
NIST MS number 229326

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References

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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]

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]

Ogimachi, Andrews, et al., 1955
Ogimachi, N.N.; Andrews, L.J.; Keefer, R.M., The Free Energies and Heats of Formation of Polyalkoxybenzene-Iodine Monochloride Complexes, J. Am. Chem. Soc., 1955, 77, 4202. [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]

Ponomarev, Arapov, et al., 1986
Ponomarev, D.A.; Arapov, O.V.; Sergeev, Y.L.; Chistyakov, A.B., [Title unavailable], Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 1986, 29, 107. [all data]

Cooks, Bertrand, et al., 1973
Cooks, R.G.; Bertrand, M.; Beynon, J.H.; Rennekamp, M.E.; Setser, D.W., Energy partitioning data as an ion structure probe. Substituted anisoles, J. Am. Chem. Soc., 1973, 95, 1732. [all data]

Pitt, Carey, et al., 1972
Pitt, C.G.; Carey, R.N.; Toren, E.C., Nature of the electronic interactions in aryl-substituted polysilanes, J. Am. Chem. Soc., 1972, 94, 3806. [all data]

Hoffman and Bursey, 1971
Hoffman, M.K.; Bursey, M.M., Structural characteristics of non-decomposing C7H7+ ions from some methyl ethers on electron impact, Chem. Commun., 1971, 824. [all data]

Brown, 1970
Brown, P., Kinetic studies in mass spectrometry. VIII. Competing [M-CH3] and [M-CH2O] reactions in substituted anisoles. Approximate activation energies from ionization appearance potentials, Org. Mass Spectrom., 1970, 4, 519. [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]

Bernardi, Distefano, et al., 1975
Bernardi, F.; Distefano, G.; Mangini, A.; Pignataro, S.; Spunta, G., Photoelectron spectra of substituted anisoles thioanisoles, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 457. [all data]

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

Eaton and Traylor, 1974
Eaton, D.F.; Traylor, T.G., Distortional stabilization in phenyl participations, J. Am. Chem. Soc., 1974, 96, 7109. [all data]

Dewar, Ernstbrunner, et al., 1974
Dewar, P.S.; Ernstbrunner, E.; Gilmore, J.R.; Godfrey, M.; Mellor, J.M., Conformational analysis of alkyl aryl ethers and alkyl aryl sulphides by photoelectron spectroscopy, Tetrahedron, 1974, 30, 2455. [all data]

Harrison, Haynes, et al., 1965
Harrison, A.G.; Haynes, P.; McLean, S.; Meyer, F., The mass spectra of methyl-substituted cyclopentadienes, J. Am. Chem. Soc., 1965, 87, 5099. [all data]

Tait, Shannon, et al., 1962
Tait, J.M.S.; Shannon, T.W.; Harrison, A.G., The structure of substituted C7 ions from benzyl derivatives at the appearance potential threshold, J. Am. Chem. Soc., 1962, 84, 4. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References