Benzoic acid, 2-methylpropyl ester

• Formula: C₁₁H₁₄O₂
• Molecular weight: 178.2277
• IUPAC Standard InChI: InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: KYZHGEFMXZOSJN-UHFFFAOYSA-N Copy
• CAS Registry Number: 120-50-3
• 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: Benzoic acid, isobutyl ester; Isobutyl benzoate; 2-methylpropyl benzoate
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Phase change data
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
• Options:
  • Switch to SI units

Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Phase change data

Go To: Top, 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

Enthalpy of vaporization

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

View plot Requires a JavaScript / HTML 5 canvas capable browser.

Gas Chromatography

Go To: Top, Phase change data, 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

View large format table.

Kovats' RI, polar column, isothermal

View large format table.

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

View large format table.

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

View large format table.

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

View large format table.

Normal alkane RI, non-polar column, temperature ramp

View large format table.

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

View large format table.

Normal alkane RI, polar column, custom temperature program

View large format table.

References

Go To: Top, Phase change data, Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Katayama, 1988
Katayama, Hirotake, Vapor pressures of methyl, ethyl, n-propyl, isobutyl, and n-butyl benzoates at reduced pressures, J. Chem. Eng. Data, 1988, 33, 2, 75-77, https://doi.org/10.1021/je00052a002 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Korhonen, 1986
Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 1986, 360, 63-78, https://doi.org/10.1016/S0021-9673(00)91652-2 . [all data]

Korhonen and Lind, 1985
Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols, J. Chromatogr., 1985, 323, 2, 331-342, https://doi.org/10.1016/S0021-9673(01)90395-4 . [all data]

Korhonen, 1985
Korhonen, I.O.O., Gas-liquid chromatographic analyses. XLIV. Benzoyl and pentafluorobenzoyl esters of lower saturated branched-chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 1985, 329, 359-369, https://doi.org/10.1016/S0021-9673(01)81942-7 . [all data]

van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Castel, Fernandez, et al., 2006
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Volatile constituents of benzoin gums: Siam and Sumatra, part 2. Study of headspace sampling methods, Flavour Fragr. J., 2006, 21, 1, 59-67, https://doi.org/10.1002/ffj.1502 . [all data]

Castel, Fernandez, et al., 2006, 2
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 2006, 54, 23, 8848-8854, https://doi.org/10.1021/jf061193y . [all data]

Chalchat and Özcan, 2005
Chalchat, J.-C.; Özcan, M., Constituents of the essential oil of Sideritis erythantha Boiss. Heldr. Var. erythrantha, Gen. Appl. Plant Physiology, 2005, 31, 1-2, 65-70. [all data]

Fernandez, Lizzani-Cuvelier, et al., 2003
Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Périchet, C.; Delbecque, C., Volatile constituents of benzoin gums: Siam and Sumatra. Part 1., Flavour Fragr. J., 2003, 18, 4, 328-333, https://doi.org/10.1002/ffj.1230 . [all data]

Flath, Mon, et al., 1983
Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W., Volatile components of Acacia sp. blossoms, J. Agric. Food Chem., 1983, 31, 6, 1167-1170, https://doi.org/10.1021/jf00120a008 . [all data]

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

Sagrero-Nieves and Bartley, 1995
Sagrero-Nieves, L.; Bartley, J.P., Volatile Constituents from the Leaves of Chenopodium ambrosioides L., J. Essent. Oil Res., 1995, 7, 2, 221-223, https://doi.org/10.1080/10412905.1995.9698506 . [all data]

Baser K.H.C., Ozek G., et al., 2006
Baser K.H.C.; Ozek G.; Ozek T.; Duran A., Composition of the essential oil of Centaurea huber-morathii Wagenitz isolated from seeds by microdistillation, Flavour Fragr. J., 2006, 21, 3, 568-570, https://doi.org/10.1002/ffj.1620 . [all data]

Tabanca, Kirimer, et al., 2001
Tabanca, N.; Kirimer, N.; Can Baser, K.H., The composition of essential oils from two varieties of Sideritis erythrantha var. erythrantha and var. cedretorum, Turk. J. Chem., 2001, 25, 201-208. [all data]

Notes

Go To: Top, Phase change data, Gas Chromatography, References

• Symbols used in this document:
  

  Tboil	Boiling point
  ΔvapH	Enthalpy of vaporization

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
• The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
• Customer support for NIST Standard Reference Data products.