Acetic acid, methyl ester
- Formula: C3H6O2
- Molecular weight: 74.0785
- IUPAC Standard InChI: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
- IUPAC Standard InChIKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N
- CAS Registry Number: 79-20-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Methyl acetate; Devoton; Tereton; CH3COOCH3; Methyl ethanoate; Acetate de methyle; Methyl acetic ester; Methylacetaat; Methylacetat; Methyle (acetate de); Methylester kiseliny octove; Metile (acetato di); Ethyl ester of monoacetic acid; UN 1231; Methyl ester of acetic acid; NSC 405071
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
- NIST / TRC Web Thermo Tables, "lite" edition (thermophysical and thermochemical data)
- NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -98.00 | kcal/mol | Ccr | Hall and Baldt, 1971 | ALS |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 13.33 | 100. | Chao J., 1986 | p=1 bar. Recommended Cp(T) values are in close agreement with those calculated by [ Vay P.-M., 1971]. S(T) values calculated by [ Vay P.-M., 1971] are 4.6-4.8 J/mol*K lower than those of [ Chao J., 1986].; GT |
| 15.12 | 150. | ||
| 16.74 | 200. | ||
| 19.49 | 273.15 | ||
| 20.56 ± 0.029 | 298.15 | ||
| 20.64 | 300. | ||
| 25.170 | 400. | ||
| 29.493 | 500. | ||
| 33.282 | 600. | ||
| 36.530 | 700. | ||
| 39.309 | 800. | ||
| 41.697 | 900. | ||
| 43.752 | 1000. | ||
| 45.523 | 1100. | ||
| 47.053 | 1200. | ||
| 48.372 | 1300. | ||
| 49.517 | 1400. | ||
| 50.511 | 1500. |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 22.13 | 335.0 | Connett J.E., 1976 | GT |
| 22.82 | 350.0 | ||
| 23.994 | 375.0 | ||
| 25.170 | 400.0 | ||
| 26.286 | 425.0 | ||
| 27.397 | 450.0 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, 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 | -106.57 | kcal/mol | Ccr | Hall and Baldt, 1971 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -378.3 | kcal/mol | Ccb | Seno, Tsuchiya, et al., 1975 | Corresponding ΔfHºliquid = -108.8 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -380.54 ± 0.16 | kcal/mol | Ccr | Hall and Baldt, 1971 | Corresponding ΔfHºliquid = -106.56 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 |
|---|---|---|---|
| 33.51 | 288.58 | Okamoto, Oguni, et al., 1992 | T = 13 to 290 K. Unsmoothed experimental datum.; DH |
| 33.781 | 298.15 | Pintos, Bravo, et al., 1988 | DH |
| 33.60 | 298.15 | Costas and Patterson, 1985 | T = 283.15, 298.15, 313.15 K.; DH |
| 33.595 | 298.15 | Costas and Patterson, 1985, 2 | T = 283.15, 298.15, 313.15 K.; DH |
| 29.57 | 297. | Hall and Baldt, 1971 | DH |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Vibrational and/or electronic energy levels, References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (6.2 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
- GAS (62 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg) $$ SEE ALSO SPECTRUM NO. 10504; BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
- GAS (VAPOR, NO DILUENT); PERKIN-ELMER 21 (GRATING); DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1330, 10% IN CS2 FOR 1330-460 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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: Takehiko Shimanouchi
Symmetry: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | CH3(O) d-str | 3035 | D | 3035 M | gas | 3028 | liq. | ||
| a' | 2 | CH3(C) d-str | 3031 | E | SF(ν2 )of 3OCD3 | |||||
| a' | 3 | CH3(O) s-str | 2966 | D | 2966 S | gas | 2954 p | liq. | ||
| a' | 4 | CH3(C) s-str | 2964 | E | 2942 p | liq. | SF(ν4 )of 3OCD3 | |||
| a' | 5 | C=O str | 1771 | C | 1771 VS | gas | 1738 p | liq. | ||
| a' | 6 | CH3(O) d-deform | 1460 | E | 1460 W sh | solid solid | OV(ν20) | |||
| a' | 7 | CH3(O) s-deform | 1440 | D | 1440 M | gas | ||||
| a' | 8 | CH3(C) d-deform | 1430 | E | SF(ν8 )of 3OCD3 | |||||
| a' | 9 | CH3(C) s-deform | 1375 | D | 1375 S | gas | 1372 p | liq. | ||
| a' | 10 | C-O str | 1248 | C | 1248 VS | gas | 1254 | liq. | ||
| a' | 11 | CH3(O) rock | 1159 | E | 1159 VW | liq. | ||||
| a' | 12 | O-CH3 str | 1060 | C | 1060 S | gas | 1044 | liq. | ||
| a' | 13 | CH3(C) rock | 980 | C | 980 W | gas | 980 p | liq. | ||
| a' | 14 | CC str | 844 | C | 844 M | gas | 844 p | liq. | ||
| a' | 15 | C=O ip-bend | 639 | C | 639 M | gas | 640 p | liq. | ||
| a' | 16 | CCO deform | 429 | C | 429 M | gas | 433 p | liq. | ||
| a | 17 | COC deform | 303 | D | 303 M | gas | 303 p | liq. | ||
| a | 18 | CH3(O) d-str | 3005 | D | 3005 M | gas | 3002 | liq. | ||
| a | 19 | CH3(C) d-str | 2994 | D | 2994 W | gas | ||||
| a | 20 | CH3(O) d-deform | 1460 | E | 1460 W sh | solid solid | 1449 dp | liq. | OV(ν6) | |
| a | 21 | CH3(C) d-deform | 1430 | E | 1430 W | gas | ||||
| a | 22 | CH3(O) rock | 1187 | D | 1187 W | gas | 1187 | liq. | ||
| a | 23 | CH3(C) rock | 1036 | E | 1036 W | sln. | ||||
| a | 24 | C=O op-bend | 607 | D | 607 M | gas | 610 dp | liq. | ||
| a | 25 | C-O torsion | 187 | D | 187 W | gas | ||||
| a | 26 | C-C torsion | 136 | E | 136 VW | liq. | ||||
| a | 27 | O-CH3 torsion | 110 | E | 110 VW | liq. | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| sh | Shoulder |
| p | Polarized |
| dp | Depolarized |
| OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
| SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
| OV | Overlapped by band indicated in parentheses. |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
| E | 15~30 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hall and Baldt, 1971
Hall, H.K., Jr.; Baldt, J.H.,
Thermochemistry of strained-ring bridgehead nitriles and esters,
J. Am. Chem. Soc., 1971, 93, 140-145. [all data]
Chao J., 1986
Chao J.,
Thermodynamic properties of key organic oxygen compounds in the carbon range C1 to C4. Part 2. Ideal gas properties,
J. Phys. Chem. Ref. Data, 1986, 15, 1369-1436. [all data]
Vay P.-M., 1971
Vay P.-M.,
Tables of thermodynamic functions for gaseous methyl formate and methyl acetate,
J. Chim. Phys. Physico-Chim. Biol., 1971, 68, 1757-1758. [all data]
Connett J.E., 1976
Connett J.E.,
Thermodynamic properties of organic oxygen compounds. XLIV. Vapor heat capacities and enthalpies of vaporization of methyl acetate, ethyl acetate, and propyl acetate,
J. Chem. Thermodyn., 1976, 8, 1199-1203. [all data]
Seno, Tsuchiya, et al., 1975
Seno, M.; Tsuchiya, S.; Kise, H.; Asahara, T.,
Studies on bond character in phosphorus ylides by combustion heat and x-ray photoelectron spectroscopy,
Bull. Chem. Soc. Jpn., 1975, 48, 2001-2005. [all data]
Okamoto, Oguni, et al., 1992
Okamoto, N.; Oguni, M.; Suga, H.,
Low temperature calorimetric study of methyl acetate,
Thermochim. Acta, 1992, 202, 215-222. [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]
Costas and Patterson, 1985
Costas, M.; Patterson, D.,
Heat capacities of water + organic-solvent mixtures, J. Chem. Soc.,
Faraday Trans. 1, 1985, 81, 2381-2398. [all data]
Costas and Patterson, 1985, 2
Costas, M.; Patterson, D.,
Self-association of alcohols in inert solvents, J. Chem. Soc.,
Faraday Trans. 1, 1985, 81, 635-654. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.