Benzoic acid, 4-methyl-, methyl ester

• Formula: C₉H₁₀O₂
• Molecular weight: 150.1745
• IUPAC Standard InChI: InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3 Copy

  
• IUPAC Standard InChIKey: QSSJZLPUHJDYKF-UHFFFAOYSA-N Copy
• CAS Registry Number: 99-75-2
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: p-Toluic acid, methyl ester; p-Carbomethoxytoluene; Methyl p-methylbenzoate; Methyl p-toluate; Methyl 4-methylbenzoate; Methyl 4-toluate; 4-Methylbenzoic acid, methyl ester; Methyl ester of 4-methylbenzoic acid; p-Toluylic acid, methyl ester; 4-(Methoxycarbonyl)toluene; Methyl p-toluenecarboxylate; NSC 24761; p-(Methoxycarbonyl)toluene
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• Information on this page:
  • Gas phase thermochemistry data
  • Phase change data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
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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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Reduced pressure boiling point

Enthalpy of sublimation

Enthalpy of fusion

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

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

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

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

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

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Normal alkane RI, polar column, custom temperature program

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Lee's RI, non-polar column, temperature ramp

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References

Go To: Top, Gas phase thermochemistry data, Phase change 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.

Guthrie, Pike, et al., 1992
Guthrie, J.P.; Pike, D.C.; Lee, Y.-C., Equilibrium constants and heats of formation of methyl esters and N,N-dimethyl amides of substituted benzoic acids, Can. J. Chem., 1992, 70, 1671-1683. [all data]

Maksimuk, Kabo, et al., 1998
Maksimuk, Yury V.; Kabo, Gennady J.; Simirsky, Vladimir V.; Kozyro, Alexander A.; Sevruk, Victor M., Standard Enthalpies of Formation of Some Methyl Esters of Benzene Carboxylic Acids, J. Chem. Eng. Data, 1998, 43, 3, 293-298, https://doi.org/10.1021/je970116j . [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Semeniuk and Wilczura-Wachnik, 1998
Semeniuk, Bazyli; Wilczura-Wachnik, Hanna, Vapour--liquid equilibria in the binary and ternary mixtures of methyl benzoate, methyl p-toluate and dimethyl terephthalate, Fluid Phase Equilibria, 1998, 152, 2, 337-345, https://doi.org/10.1016/S0378-3812(98)00205-2 . [all data]

Blokhin, Paulechka, et al., 2002
Blokhin, A.V.; Paulechka, Y.U.; Kabo, G.J.; Kozyro, A.A., Thermodynamic properties of methyl esters of benzoic and toluic acids in the condensed state, The Journal of Chemical Thermodynamics, 2002, 34, 1, 29-55, https://doi.org/10.1006/jcht.2001.0852 . [all data]

Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603 . [all data]

Zaikin, 2003
Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003. [all data]

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

Notes

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• Symbols used in this document:
  

  Tboil	Boiling point
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfusH	Enthalpy of fusion
  ΔsubH	Enthalpy of sublimation
  ΔsubH°	Enthalpy of sublimation at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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