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Pentanoic acid, ethyl ester

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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.

Quantity Value Units Method Reference Comment
Deltafgas-507. ± 2.kJ/molCmWiberg and Waldron, 1991Heat of hydrolysis; ALS
Deltafgas-507.7kJ/molN/AHancock, Watson, et al., 1954Value computed using «DELTA»fHliquid° value of -553.8±2.5 kj/mol from Hancock, Watson, et al., 1954 and «DELTA»vapH° value of 46.1 kj/mol from Schjanberg, 1937.; DRB
Deltafgas-507. ± 3.kJ/molCcbSchjanberg, 1937Heat of formation derived by Cox and Pilcher, 1970; ALS

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

Quantity Value Units Method Reference Comment
Deltafliquid-554.1 ± 0.8kJ/molCmWiberg and Waldron, 1991Heat of hydrolysis
Deltafliquid-553.8 ± 2.5kJ/molCcbHancock, Watson, et al., 1954Reanalyzed by Cox and Pilcher, 1970, Original value = -552. kJ/mol
Deltafliquid-553.1 ± 8.4kJ/molCcbSchjanberg, 1937Heat of formation derived by Cox and Pilcher, 1970
Quantity Value Units Method Reference Comment
Deltacliquid-4201.6 ± 2.5kJ/molCcbHancock, Watson, et al., 1954Reanalyzed by Cox and Pilcher, 1970, Original value = -4201. kJ/mol; Corresponding «DELTA»fliquid = -553.79 kJ/mol (simple calculation by NIST; no Washburn corrections)
Deltacliquid-4202.4 ± 2.5kJ/molCcbSchjanberg, 1937Reanalyzed by Cox and Pilcher, 1970, Original value = -4197. ± 8. kJ/mol; At 293; Corresponding «DELTA»fliquid = -552.96 kJ/mol (simple calculation by NIST; no Washburn corrections)

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, Kenneth Kroenlein director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil415. ± 9.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Tc593.3KN/AYoung, 1994Uncertainty assigned by TRC = 1. K; TRC
Tc570.2KN/ADe Heen, 1888Uncertainty assigned by TRC = 20. K; TRC
Quantity Value Units Method Reference Comment
Deltavap47. ± 1.kJ/molVWiberg and Waldron, 1991Heat of hydrolysis; ALS
Deltavap47.1kJ/molN/AWiberg and Waldron, 1991DRB
Deltavap47.01 ± 0.10kJ/molCNilsson and Wadso, 1986ALS
Deltavap46. ± 1.kJ/molESchjanberg, 1937Heat of formation derived by Cox and Pilcher, 1970; ALS
Deltavap46.1kJ/molN/ASchjanberg, 1937DRB

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
38.293.VSchjanberg, 1937At 293; ALS

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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)

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

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference
2.9 VN/A

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

Ion AE (eV) Other Products MethodReferenceComment
C4H6O+11.00 ± 0.05C3H8OEIHolmes, Burgers, et al., 1981 

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-4697
NIST MS number 229901

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References

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

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), References