Propanoic acid, ethyl ester
- Formula: C5H10O2
- Molecular weight: 102.1317
- IUPAC Standard InChIKey: FKRCODPIKNYEAC-UHFFFAOYSA-N
- CAS Registry Number: 105-37-3
- 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: Propionic acid, ethyl ester; Ethyl propanoate; Ethyl propionate; Propionic ester; Propionic ether; C2H5COOC2H5; Propionate d'ethyle; Ethylester kyseliny propionove; UN 1195; Ethyl ester of propanoic acid; Ethyl n-propionate; n-Ethyl propanoate; NSC 8848
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -505.59 ± 0.50 | kJ/mol | Cm | Wiberg and Waldron, 1991 | Heat of hydrolysis; ALS |
ΔfH°liquid | -502.7 ± 0.7 | kJ/mol | Ccr | Mansson, 1972 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -2894.00 ± 0.65 | kJ/mol | Ccr | Mansson, 1972 | Corresponding ΔfHºliquid = -502.70 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -2888. | kJ/mol | Ccb | Schjanberg, 1935 | Corresponding ΔfHºliquid = -508.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -2912.1 ± 2.0 | kJ/mol | Ccb | Roth and Muller, 1929 | Corresponding ΔfHºliquid = -484.64 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
199.58 | 298.33 | Zabransky, Hynek, et al., 1987 | T = 294 to 349 K. Unsmoothed experimental datum.; DH |
200.90 | 298.15 | Jimenez, Romani, et al., 1986 | DH |
Phase change data
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics 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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 372.2 ± 0.5 | K | AVG | N/A | Average of 22 out of 25 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 199.25 | K | N/A | Timmermans, 1934 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tfus | 200.24 | K | N/A | Timmermans, 1909 | Uncertainty assigned by TRC = 0.2 K; not clear that this was an independent measurement; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 548. ± 7. | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 33.62 | bar | N/A | Young, 1910 | Uncertainty assigned by TRC = 0.8106 bar; TRC |
Pc | 33.597 | bar | N/A | Young and Thomas, 1893 | Uncertainty assigned by TRC = 0.40 bar; TRC |
Pc | 35.10 | bar | N/A | Heilbron, 1891 | Uncertainty assigned by TRC = 2.0265 bar; TRC |
Pc | 35.10 | bar | N/A | Nadezhdin, 1887 | Uncertainty assigned by TRC = 2.0265 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.903 | mol/l | N/A | Young, 1910 | Uncertainty assigned by TRC = 0.098 mol/l; TRC |
ρc | 2.907 | mol/l | N/A | Young and Thomas, 1893 | Uncertainty assigned by TRC = 0.04 mol/l; TRC |
ρc | 2.80 | mol/l | N/A | Heilbron, 1891 | Uncertainty assigned by TRC = 0.098 mol/l; TRC |
ρc | 2.80 | mol/l | N/A | Nadezhdin, 1887 | Uncertainty assigned by TRC = 0.098 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 39.0 ± 0.9 | kJ/mol | AVG | N/A | Average of 8 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
33.88 | 372.2 | N/A | Majer and Svoboda, 1985 | |
36.7 | 330. | N/A | Hernández and Ortega, 1997 | Based on data from 315. to 420. K.; AC |
34.4 | 387. | A | Stephenson and Malanowski, 1987 | Based on data from 372. to 538. K.; AC |
38.2 | 321. | A | Stephenson and Malanowski, 1987 | Based on data from 306. to 372. K. See also Polák and Mertl, 1965 and Dykyj, 1972.; AC |
38.2 ± 0.1 | 313. | C | Svoboda, Uchytilová, et al., 1980 | AC |
36.6 ± 0.1 | 336. | C | Svoboda, Veselý, et al., 1977 | AC |
36.0 ± 0.1 | 344. | C | Svoboda, Veselý, et al., 1977 | AC |
35.5 ± 0.1 | 351. | C | Svoboda, Veselý, et al., 1977 | AC |
34.5 ± 0.1 | 363. | C | Svoboda, Veselý, et al., 1977 | AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kJ/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
298. to 363. | 58.36 | 0.2978 | 546. | Majer and Svoboda, 1985 |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
306.93 to 371.46 | 4.14526 | 1274.735 | -64.218 | Polák and Mertl, 1965 | Coefficents calculated by NIST from author's data. |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, 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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference |
---|---|---|
10.00 ± 0.02 | PI | Watanabe, Nakayama, et al., 1962 |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H7O2+ | 10.4 ± 0.1 | ? | EI | Munson and Franklin, 1964 |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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 | Chuck Anderson, Aldrich Chemical Co. |
NIST MS number | 107280 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change 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]
Mansson, 1972
Mansson, M.,
Enthalpies of combustion and formation of ethyl propionate and diethyl carbonate,
J. Chem. Thermodyn., 1972, 4, 865-871. [all data]
Schjanberg, 1935
Schjanberg, E.,
Die Verbrennungswarmen und die Refraktionsdaten einiger chlorsubstituierter Fettsauren und Ester.,
Z. Phys. Chem. Abt. A, 1935, 172, 197-233. [all data]
Roth and Muller, 1929
Roth, W.A.; Muller, Fr.,
Die Zersetzungswarme der Stickstoffwasserstoffsaure,
Ber., 1929, 62, 1188-1194. [all data]
Zabransky, Hynek, et al., 1987
Zabransky, M.; Hynek, V.; Finkeova-Hastabova, J.; Vesely, F.,
Heat capacities of six liquid esters as a function of temperature,
Coll. Czech. Chem. Comm., 1987, 52, 251-256. [all data]
Jimenez, Romani, et al., 1986
Jimenez, E.; Romani, L.; Paz Andrade, M.I.; Roux-Desgranges, G.; Grolier, J.-P.E.,
Molar excess heat capacities and volumes for mixtures of alkanoates with cyclohexane at 25°C,
J. Solution Chem., 1986, 15(11), 879-890. [all data]
Timmermans, 1934
Timmermans, J.,
Theory of Concentrated Solutions XII.,
Bull. Soc. Chim. Belg., 1934, 43, 626. [all data]
Timmermans, 1909
Timmermans, J.,
New Research on the Density of Liquids below Zero.,
Bull. Soc. Chim. Belg., 1909, 22, 427. [all data]
Young, 1910
Young, S.,
The Internal Heat of Vaporization constants of thirty pure substances,
Sci. Proc. R. Dublin Soc., 1910, 12, 374. [all data]
Young and Thomas, 1893
Young, S.; Thomas, G.L.,
The vapour pressures, molecular volumes, and critical constants of ten of the lower esters,
J. Chem. Soc., 1893, 63, 1191. [all data]
Heilbron, 1891
Heilbron, E.,
Summary of the Critical Data Up To Now on Liquids.,
Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1891, 1, 601-13. [all data]
Nadezhdin, 1887
Nadezhdin, A.,
Rep. Phys., 1887, 23, 708. [all data]
Majer and Svoboda, 1985
Majer, V.; Svoboda, V.,
Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]
Hernández and Ortega, 1997
Hernández, Pablo; Ortega, Juan,
Vapor-Liquid Equilibria and Densities for Ethyl Esters (Ethanoate to Butanoate) and Alkan-2-ol (C 3 -C 4 ) at 101.32 kPa,
J. Chem. Eng. Data, 1997, 42, 6, 1090-1100, https://doi.org/10.1021/je970077b
. [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]
Polák and Mertl, 1965
Polák, J.; Mertl, I.,
Saturated vapour pressure of methyl acetate, ethyl acetate, n-propyl acetate, methyl propionate, and ethyl propionate,
Collect. Czech. Chem. Commun., 1965, 30, 10, 3526-3528, https://doi.org/10.1135/cccc19653526
. [all data]
Dykyj, 1972
Dykyj, J.,
Petrochemia, 1972, 12, 1, 13. [all data]
Svoboda, Uchytilová, et al., 1980
Svoboda, Václav; Uchytilová, Vera; Majer, Vladimír; Pick, Jirí,
Heats of vaporization of alkyl esters of formic, acetic and propionic acids,
Collect. Czech. Chem. Commun., 1980, 45, 12, 3233-3240, https://doi.org/10.1135/cccc19803233
. [all data]
Svoboda, Veselý, et al., 1977
Svoboda, V.; Veselý, F.; Holub, R.; Pick, J.,
Heats of vaporization of alkyl acetates and propionates,
Collect. Czech. Chem. Commun., 1977, 42, 3, 943-951, https://doi.org/10.1135/cccc19770943
. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Munson and Franklin, 1964
Munson, M.S.B.; Franklin, J.L.,
Energetics of some gaseous oxygenated organic ions,
J. Phys. Chem., 1964, 68, 3191. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid Pc Critical pressure Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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