Propanoic acid, propyl ester
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChIKey: MCSINKKTEDDPNK-UHFFFAOYSA-N
- CAS Registry Number: 106-36-5
- 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, propyl ester; n-Propyl propionate; Propyl propionate; Propionic acid n-propyl ester; Propyl propanoate; n-Propyl propanoate; Propylester kyseliny propionove; Propyl ester of propanoic acid; n-Propyl n-propionate; n-Propyl n-propanoate; NSC 72022
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Condensed phase thermochemistry data
Go To: Top, Phase change data, IR Spectrum, 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 |
---|---|---|---|---|---|
ΔcH°liquid | -3545. | kJ/mol | Ccb | Schjanberg, 1935 | Corresponding ΔfHºliquid = -530.9 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 |
---|---|---|---|
229.00 | 298.38 | Zabransky, Hynek, et al., 1987 | T = 294 to 367 K. Unsmoothed experimental datum.; DH |
226.65 | 298.15 | Jimenez, Romani, et al., 1986 | DH |
Phase change data
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, 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:
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
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 396. ± 2. | K | AVG | N/A | Average of 13 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 197.3 | K | N/A | Timmermans, 1922 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 571.0 | K | N/A | Young, 1994 | Uncertainty assigned by TRC = 1. K; TRC |
Tc | 568.6 | K | N/A | Quadri and Kudchadker, 1991 | Uncertainty assigned by TRC = 0.6 K; TRC |
Tc | 578. | K | N/A | Majer and Svoboda, 1985 | |
Tc | 563.7 | K | N/A | De Heen, 1888 | Uncertainty assigned by TRC = 6. K; TRC |
Tc | 578.0 | K | N/A | Pawlewski, 1882 | Uncertainty assigned by TRC = 8. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 30.60 | bar | N/A | Quadri and Kudchadker, 1991 | Uncertainty assigned by TRC = 0.30 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 43.48 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 35.6 ± 0.01 | kJ/mol | V | Mathews, 1926 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
35.54 | 395.6 | N/A | Majer and Svoboda, 1985 | |
37.6 | 392. | N/A | Ortega and Galvan, 1994 | Based on data from 378. to 406. K.; AC |
39.9 | 351. | N/A | Fárková and Wichterle, 1993 | Based on data from 336. to 394. K.; AC |
43.1 | 274. | A | Stephenson and Malanowski, 1987 | Based on data from 259. to 396. K. See also Stull, 1947.; AC |
42.1 ± 0.1 | 313. | C | Svoboda, Uchytilová, et al., 1980 | AC |
41.1 ± 0.1 | 328. | C | Svoboda, Uchytilová, et al., 1980 | AC |
40.0 ± 0.1 | 343. | C | Svoboda, Uchytilová, et al., 1980 | AC |
38.8 ± 0.1 | 358. | C | Svoboda, Uchytilová, et al., 1980 | 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 |
---|---|---|---|---|---|
313. to 358. | 66.01 | 0.337 | 578. | 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 |
---|---|---|---|---|---|
258.9 to 395.6 | 4.56197 | 1607.568 | -42.738 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
IR Spectrum
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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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
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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 | 107279 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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.
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]
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, 1922
Timmermans, J.,
Investigation of the Freezing Point of Organic Substances VII,
Bull. Soc. Chim. Belg., 1922, 31, 389. [all data]
Young, 1994
Young, C.L.,
Personal Commun. 1994 1994, 1994. [all data]
Quadri and Kudchadker, 1991
Quadri, S.K.; Kudchadker, A.P.,
Measurement of the critical temperatures and critical pressures of some thermally stable or mildly unstable esters, ketones, and ethers,
J. Chem. Thermodyn., 1991, 23, 129-34. [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]
De Heen, 1888
De Heen, P.,
Research on Physics and Theory of Liquids, Experimental Part Paris, 1888. [all data]
Pawlewski, 1882
Pawlewski, B.,
The critical temperatures of ester compounds,
Ber. Dtsch. Chem. Ges., 1882, 15, 2460-4. [all data]
Mathews, 1926
Mathews, J.H.,
The accurate measurement of heats of vaporization of liquids,
J. Am. Chem. Soc., 1926, 48, 562-576. [all data]
Ortega and Galvan, 1994
Ortega, Juan; Galvan, Salvador,
Vapor-Liquid Equilibria of Propyl Propanoate with 1-Alkanols at 101.32 kPa of Pressure,
J. Chem. Eng. Data, 1994, 39, 4, 907-910, https://doi.org/10.1021/je00016a061
. [all data]
Fárková and Wichterle, 1993
Fárková, J.; Wichterle, I.,
Vapour pressures of some ethyl and propyl esters of fatty acids,
Fluid Phase Equilibria, 1993, 90, 1, 143-148, https://doi.org/10.1016/0378-3812(93)85009-B
. [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]
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]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
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 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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