Acetic acid
- Formula: C2H4O2
- Molecular weight: 60.0520
- IUPAC Standard InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
- IUPAC Standard InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
- CAS Registry Number: 64-19-7
- 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) - Isotopologues:
- Other names: Ethanoic acid; Ethylic acid; Glacial acetic acid; Methanecarboxylic acid; Vinegar acid; CH3COOH; Acetasol; Acide acetique; Acido acetico; Azijnzuur; Essigsaeure; Octowy kwas; Acetic acid, glacial; Kyselina octova; UN 2789; Aci-jel; Shotgun; Ethanoic acid monomer; NSC 132953
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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:
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -433. ± 3. | kJ/mol | AVG | N/A | Average of 8 values; Individual data points |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas | 282.84 | J/mol*K | N/A | Weltner W., 1955 | Other third-law entropy values at 298.15 K are 284.5 [ Chao J., 1986] and 290.37(4.18) J/mol*K [ Halford J.O., 1941].; GT |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 39.54 | 50. | Chao J., 1986 | p=1 bar. Selected entropies and heat capacities differ from other statistically calculated values [ Weltner W., 1955] by 1.0-1.3 J/mol*K for S(T) and 3.1-5.4 J/mol*K for Cp(T). Please also see Chao J., 1978.; GT |
| 40.42 | 100. | ||
| 42.74 | 150. | ||
| 48.34 | 200. | ||
| 59.38 | 273.15 | ||
| 63.44 ± 0.11 | 298.15 | ||
| 63.74 | 300. | ||
| 79.66 | 400. | ||
| 93.93 | 500. | ||
| 106.18 | 600. | ||
| 116.63 | 700. | ||
| 125.50 | 800. | ||
| 132.99 | 900. | ||
| 139.26 | 1000. | ||
| 144.46 | 1100. | ||
| 148.76 | 1200. | ||
| 152.30 | 1300. | ||
| 155.22 | 1400. | ||
| 157.63 | 1500. |
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 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 | -483.52 ± 0.36 | kJ/mol | Ccb | Steele, Chirico, et al., 1997 | ALS |
| ΔfH°liquid | -484.5 ± 0.2 | kJ/mol | Ccb | Lebedeva, 1964 | ALS |
| ΔfH°liquid | -484.1 ± 0.4 | kJ/mol | Ccb | Evans and Skinner, 1959 | ALS |
| ΔfH°liquid | -487.0 | kJ/mol | Cm | Carson and Skinner, 1949 | Unpublished result by Rossini; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -875.16 ± 0.34 | kJ/mol | Ccb | Steele, Chirico, et al., 1997 | Corresponding ΔfHºliquid = -483.52 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -874.2 ± 0.2 | kJ/mol | Ccb | Lebedeva, 1964 | Corresponding ΔfHºliquid = -484.47 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -874.5 ± 0.4 | kJ/mol | Ccb | Evans and Skinner, 1959 | Corresponding ΔfHºliquid = -484.1 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -872.4 | kJ/mol | Ccb | Schjanberg, 1935 | Corresponding ΔfHºliquid = -486.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 158.0 | J/mol*K | N/A | Martin and Andon, 1982 | DH |
| S°liquid | 193.7 | J/mol*K | N/A | Parks and Kelley, 1925 | Extrapolation below 90 K. 76.82 J/mol*K.; DH |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 123.1 | 298.15 | Martin and Andon, 1982 | T = 13 to 450 K. Data also given by equation.; DH |
| 139.7 | 332. | Swietoslawski and Zielenkiewicz, 1958 | Mean value 22 to 96°C.; DH |
| 120.5 | 298. | Radulescu and Jula, 1934 | DH |
| 121.3 | 297.1 | Neumann, 1932 | T = 23.9 to 80.5°C. Value is unsmoothed experimental datum.; DH |
| 159.8 | 298.1 | Parks, Kelley, et al., 1929 | Extrapolation below 90 K, 42.68 J/mol*K. Revision of previous data.; DH |
| 123.4 | 294.7 | Parks and Kelley, 1925 | T = 87 to 295 K. Value is unsmoothed experimental datum.; DH |
| 137. | 287. to 335. | Pickering, 1895 | T = 260 to 335 K.; DH |
| 123.5 | 298. | von Reis, 1881 | T = 292 to 358 K.; DH |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- GAS (15 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1300, 10% IN CS2 FOR 1300-650, 10% IN CCl4 FOR 650-250 CM-1) VERSUS SOLVENT; PERKIN-ELMER 521 (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
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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: 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 | OH str | 3583 | B | 3583 M | gas | ||||
| a' | 2 | CH3 d-str | 3051 | B | 3051 VW | gas | ||||
| a' | 3 | CH3 s-str | 2944 | B | 2944 VW | gas | ||||
| a' | 4 | C=O str | 1788 | B | 1788 VS | gas | ||||
| a' | 5 | CH3 d-deform | 1430 | C | 1430 sh | gas | SF(ν14) | |||
| a' | 6 | CH3 s-deform | 1382 | B | 1382 M | gas | ||||
| a' | 7 | OH bend | 1264 | B | 1264 M | gas | ||||
| a' | 8 | C-O str | 1182 | B | 1182 S | gas | ||||
| a' | 9 | CH3 rock | 989 | B | 989 M | gas | ||||
| a' | 10 | CC str | 847 | B | 847 W | gas | ||||
| a' | 11 | OCO deform | 657 | B | 657 S | gas | ||||
| a' | 12 | CCO deform | 581 | B | 581 M | gas | ||||
| a | 13 | CH3 d-str | 2996 | B | 2996 VW | gas | ||||
| a | 14 | CH3 d-deform | 1430 | C | 1430 sh | gas | SF(ν5) | |||
| a | 15 | CH3 rock | 1048 | B | 1048 W | gas | ||||
| a | 16 | C=O op-bend | 642 | B | 642 S | gas | ||||
| a | 17 | C-O torsion | 534 | B | 534 M | gas | ||||
| a | 18 | CH3 torsion | 93 | E | CF | |||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| sh | Shoulder |
| CF | Calculated frequency |
| SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 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.
Weltner W., 1955
Weltner W., Jr.,
The vibrational spectrum, associative and thermodynamic properties of acetic acid vapor,
J. Am. Chem. Soc., 1955, 77, 3941-3950. [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]
Halford J.O., 1941
Halford J.O.,
The entropy of acetic acid,
J. Chem. Phys., 1941, 9, 859-863. [all data]
Chao J., 1978
Chao J.,
Ideal gas thermodynamic properties of methanoic and ethanoic acids,
J. Phys. Chem. Ref. Data, 1978, 7, 363-377. [all data]
Steele, Chirico, et al., 1997
Steele, W.V.; Chirico, R.D.; Cowell, A.B.; Knipmeyer, S.E.; Nguyen, A.,
Thermodynamic properties and ideal-gas enthalpies of formation for 2-aminoisobutyric acid (2-methylalanine), acetic acid, (4-methyl-3-penten-2-one), 4-methylpent-1-ene, 2,2'-bis(phenylthio)propane, and glycidyl phenyl ether (1,2-epoxy-3-phenoxypropane),
J. Chem. Eng. Data, 1997, 42, 1052-1066. [all data]
Lebedeva, 1964
Lebedeva, N.D.,
Heats of combustion of monocarboxylic acids,
Russ. J. Phys. Chem. (Engl. Transl.), 1964, 38, 1435-1437. [all data]
Evans and Skinner, 1959
Evans, F.W.; Skinner, H.A.,
The heat of combustion of acetic acid,
Trans. Faraday Soc., 1959, 55, 260-261. [all data]
Carson and Skinner, 1949
Carson, A.S.; Skinner, H.A.,
201. Carbon-halogen bond energies in the acetyl halides,
J. Chem. Soc., 1949, 936-939. [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]
Martin and Andon, 1982
Martin, J.F.; Andon, R.J.L.,
Thermodynamic properties of organic oxygen compounds. Part LII. Molar heat capacity of ethanoic, propanoic, and butanoic acids,
J. Chem. Thermodynam., 1982, 14, 679-688. [all data]
Parks and Kelley, 1925
Parks, G.S.; Kelley, K.K.,
Thermal data on organic compounds. II. The heat capacities of five organic compounds. The entropies and free energies of some homologous series of aliphatic compounds,
J. Am. Chem. Soc., 1925, 47, 2089-2097. [all data]
Swietoslawski and Zielenkiewicz, 1958
Swietoslawski, W.; Zielenkiewicz, A.,
Mean specific heat of some ternary azeotropes,
Bull. Acad. Pol. Sci. Ser. Sci. Chim., 1958, 6, 365-366. [all data]
Radulescu and Jula, 1934
Radulescu, D.; Jula, O.,
Beiträge zur Bestimmung der Abstufung der Polarität des Aminstickstoffes in den organischen Verbindungen,
Z. Phys. Chem., 1934, B26, 390-393. [all data]
Neumann, 1932
Neumann, M.B.,
Die Untersuchung der Wärmekapazität vom binären System CH3COOH + H2O bei verschiedenen Temperaturen,
Z. Phys. Chem., 1932, A158, 258-264. [all data]
Parks, Kelley, et al., 1929
Parks, G.S.; Kelley, K.K.; Huffman, H.M.,
Thermal data on organic compounds. V. A revision of the entropies and free energies of nineteen organic compounds,
J. Am. Chem. Soc., 1929, 51, 1969-1973. [all data]
Pickering, 1895
Pickering, S.U.,
A comparison of some properties of acetic acid and its chloro- and bromo-derivatives,
J. Chem. Soc., 1895, 67, 664-684. [all data]
von Reis, 1881
von Reis, M.A.,
Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht,
Ann. Physik [3], 1881, 13, 447-464. [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 S°gas Entropy of gas at standard conditions S°liquid Entropy of liquid at standard conditions 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
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