Propanoic acid, 2-methyl-, propyl ester

• Formula: C₇H₁₄O₂
• Molecular weight: 130.1849
• IUPAC Standard InChI: InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3 Copy

  
• IUPAC Standard InChIKey: AZFUASHXSOTBNU-UHFFFAOYSA-N Copy
• CAS Registry Number: 644-49-5
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: Isobutyric acid, propyl ester; Propyl isobutyrate; n-Propyl isobutyrate; Isobutyric acid n-propyl ester; n-Propyl 2-methylpropanoate; Propyl isobutanoate; Propyl 2-methylpropanoate
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Phase change data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Options:
  • Switch to calorie-based 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, 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 as indicated in comments:
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 (bar)
    T = temperature (K)

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

Mass spectrum (electron ionization)

Go To: Top, Phase change data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

For Zoom

1.) Enter the desired X axis range (e.g., 100, 200)

2.) Check here for automatic Y scaling

3.) Press here to zoom

Additional Data

Gas Chromatography

Go To: Top, Phase change data, Mass spectrum (electron ionization), 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, non-polar column, custom temperature program

View large format table.

Kovats' RI, polar column, isothermal

View large format table.

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

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, temperature ramp

View large format table.

Normal alkane RI, polar column, custom temperature program

View large format table.

References

Go To: Top, 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.

Lecat, 1927
Lecat, M., New binary azeotropes: 6th list, Ann. Soc. Sci. Bruxelles, Ser. B, 1927, 47, 63-71. [all data]

Schiff, 1884
Schiff, R., The Capillary Constants of Liquids at Their Boiling Point, Justus Liebigs Ann. Chem., 1884, 223, 47-106. [all data]

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

Pawlewski, 1882
Pawlewski, B., The critical temperatures of ester compounds, Ber. Dtsch. Chem. Ges., 1882, 15, 2460-4. [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]

Haken and Korhonen, 1985
Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 1985, 324, 343-353, https://doi.org/10.1016/S0021-9673(01)81333-9 . [all data]

Komárek, Hornová, et al., 1983
Komárek, K.; Hornová, L.; Horna, A.; Churácek, J., Glass capillary gas chromatography of homologous series of esters. IV. Separation of homologous series of certain halogenopropyl esters of aliphatic carboxylic acids on OV-101, J. Chromatogr., 1983, 281, 299-303, https://doi.org/10.1016/S0021-9673(01)87889-4 . [all data]

Ashes and Haken, 1974
Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters, J. Chromatogr., 1974, 101, 1, 103-123, https://doi.org/10.1016/S0021-9673(01)94737-5 . [all data]

Chastrette, Heintz, et al., 1974
Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques saturés. Relations rétention-structure et prévision de la rétention, Bull. Soc. Chim. Fr., 1974, 9/10,Pt.1, 1852-1856. [all data]

Ashes and Haken, 1971
Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. Part V. Retention of aliphatic esters on non-polar, donar and acceptor stationary phases, J. Chromatogr., 1971, 60, 33-44, https://doi.org/10.1016/S0021-9673(00)95527-4 . [all data]

Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 1. Simple aliphatic esters, J. Chromatogr., 1969, 43, 33-42, https://doi.org/10.1016/S0021-9673(00)99162-3 . [all data]

Chretien and Dubois, 1978
Chretien, J.R.; Dubois, J-E., Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography, J. Chromatogr., 1978, 158, 43-56, https://doi.org/10.1016/S0021-9673(00)89954-9 . [all data]

Bianchi, Careri, et al., 2007
Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 2007, 39, 4, 563-572, https://doi.org/10.1002/jssc.200600393 . [all data]

Mierendorff, Stahl-Biskup, et al., 2008
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008, retrieved from http://www.chemische-analysen-hamburg.de/Publikationen?Cape_Chamomile_Oil/. [all data]

Mierendorff, Stahl-Biskup, et al., 2003
Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 2003, 18, 6, 510-514, https://doi.org/10.1002/ffj.1259 . [all data]

Stashenko, Puertas, et al., 1996
Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 1996, 752, 1-2, 223-232, https://doi.org/10.1016/S0021-9673(96)00480-3 . [all data]

Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006 . [all data]

Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N., QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices, Talanta, 2007, 72, 4, 1307-1315, https://doi.org/10.1016/j.talanta.2007.01.038 . [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

Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  Tboil	Boiling point
  Tc	Critical temperature
  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.