Pentanoic acid, ethyl ester

• Formula: C₇H₁₄O₂
• Molecular weight: 130.1849
• IUPAC Standard InChI: InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: ICMAFTSLXCXHRK-UHFFFAOYSA-N Copy
• CAS Registry Number: 539-82-2
• Chemical structure:
  This structure is also available as a 2d Mol file
• Isotopologues:
  • ethyl pentanoate-d2
• Other names: Valeric acid, ethyl ester; Ethyl n-valerate; Ethyl pentanoate; Ethyl valerate; n-Valeric acid ethyl ester
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Henry's Law data
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Mass spectrum (electron ionization)
  • Gas Chromatography
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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Condensed 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
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Enthalpy of vaporization

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Appearance energy determinations

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Notes

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

Wiberg and Waldron, 1991
Wiberg, K.B.; Waldron, R.F., Lactones. 2. Enthalpies of hydrolysis, reduction, and formation of the C₄-C₁₃ monocyclic lactones. strain energies and conformations, J. Am. Chem. Soc., 1991, 113, 7697-7705. [all data]

Hancock, Watson, et al., 1954
Hancock, C.K.; Watson, G.M.; Gilby, R.F., Heats of combustion of five-carbon fatty acids and their methyl and ethyl esters, J. Phys. Chem., 1954, 58, 127-129. [all data]

Schjanberg, 1937
Schjanberg, E., Die verbrennungswarmen und die refraktionsdaten einiger pentensaureeste, Z. Phys. Chem., 1937, 178, 274-281. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

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

De Heen, 1888
De Heen, P., Research on Physics and Theory of Liquids, Experimental Part Paris, 1888. [all data]

Nilsson and Wadso, 1986
Nilsson, S.-O.; Wadso, I., Thermodynamic properties of some mono-, di-, and tri esters. Enthalpies of solution in water at 288.15 to 318.15 K and enthalpies of vaporization and heat capacities at 298.15 K, J. Chem. Thermodyn., 1986, 18, 673-681. [all data]

Holmes, Burgers, et al., 1981
Holmes, J.L.; Burgers, P.C.; Terlouw, J.K., Water elimination from the keto and enol tautomers of ionised ethylacetate, Can. J. Chem., 1981, 59, 1805. [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  Tboil	Boiling point
  Tc	Critical temperature
  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions

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