Butanoic acid, methyl ester
- Formula: C5H10O2
- Molecular weight: 102.1317
- IUPAC Standard InChI: InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
- IUPAC Standard InChIKey: UUIQMZJEGPQKFD-UHFFFAOYSA-N
- CAS Registry Number: 623-42-7
- 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: Butyric acid, methyl ester; Methyl butanoate; Methyl butyrate; Methyl n-butyrate; n-C3H7COOCH3; n-Butyric acid methyl ester; Methyl n-butanoate; UN 1237; Methyl ester of butanoic acid; NSC 9380
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Condensed phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Henry's Law 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 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 | -693.0 | kcal/mol | Ccb | Schjanberg, 1935 | Corresponding ΔfHºliquid = -118.8 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 47.361 | 298.15 | Pintos, Bravo, et al., 1988 | DH |
| 47.99 | 298.15 | Fuchs, 1979 | DH |
Reaction thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Henry's Law 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
+
=
+ 2
By formula: C7H16O3 + H2O = C5H10O2 + 2CH4O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -6.272 ± 0.014 | kcal/mol | Cm | Wiberg, Martin, et al., 1985 | liquid phase; solvent: Aqueous dioxane |
| ΔrH° | -6.315 ± 0.014 | kcal/mol | Cm | Wiberg, 1980 | liquid phase; solvent: Water; Hydrolysis |
Henry's Law data
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/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(kH))/d(1/T) = Temperature dependence constant (K)
| k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
|---|---|---|---|
| 4.8 | M | Buttery, Ling, et al., 1969 |
References
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, 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]
Pintos, Bravo, et al., 1988
Pintos, M.; Bravo, R.; Baluja, M.C.; Paz Andrade, M.I.; Roux-Desgranges, G.; Grolier, J.-P.E.,
Can. J. Chem., 1988, 1179. [all data]
Fuchs, 1979
Fuchs, R.,
Heat capacities of some liquid aliphatic, alicyclic, and aromatic esters at 298.15 K,
J. Chem. Thermodyn., 1979, 11, 959-961. [all data]
Wiberg, Martin, et al., 1985
Wiberg, K.B.; Martin, E.J.; Squires, R.R.,
Thermochemical studies of carbonyl compounds. 3. Enthalpies of hydrolysis of ortho esters,
J. Org. Chem., 1985, 50, 4717-4720. [all data]
Wiberg, 1980
Wiberg, K.B.,
Energies of organic compounds,
Rept. DOE-E(11-1)4060 Prepared for US Dept. of Energy by Yale Univ., New Haven, CT. Avail. NTIS, 1980, 1-24. [all data]
Buttery, Ling, et al., 1969
Buttery, R.G.; Ling, L.C.; Guadagni, D.G.,
Volatilities Aldehydes, Ketones, and Esters in Dilute Water Solution,
J. Agric. Food Chem., 1969, 17, 385-389. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid 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 ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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