Acetaldehyde
- Formula: C2H4O
- Molecular weight: 44.0526
- IUPAC Standard InChI: InChI=1S/C2H4O/c1-2-3/h2H,1H3
- IUPAC Standard InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
- CAS Registry Number: 75-07-0
- 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: Acetic aldehyde; Ethanal; Ethyl aldehyde; CH3CHO; Acetaldehyd; Aldehyde acetique; Aldeide acetica; NCI-C56326; Octowy aldehyd; Acetylaldehyde; Rcra waste number U001; UN 1089; NSC 7594
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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:
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 | -40.80 ± 0.35 | kcal/mol | Chyd | Wiberg, Crocker, et al., 1991 | ALS |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 8.492 | 50. | Thermodynamics Research Center, 1997 | 1 bar. Recommended heat capacity and entropy values are in good agreement with statistically calculated values of [ Pitzer K.S., 1949, 66LIP/WAG]. Discrepancies with results of calculation [ Della Vedova C.O., 1991] amount to 1.4 J/mol*K for S(300 K) and 3.4 J/mol*K for Cp(900 K). S(298.15 K) value calculated by high accuracy ab initio method [ East A.L.L., 1997] is in close agreement with selected one. Please also see Chao J., 1980, Chao J., 1986.; GT |
| 9.625 | 100. | ||
| 10.34 | 150. | ||
| 11.11 | 200. | ||
| 12.62 | 273.15 | ||
| 13.22 ± 0.02 | 298.15 | ||
| 13.27 | 300. | ||
| 15.84 | 400. | ||
| 18.33 | 500. | ||
| 20.54 | 600. | ||
| 22.48 | 700. | ||
| 24.156 | 800. | ||
| 25.619 | 900. | ||
| 26.886 | 1000. | ||
| 27.983 | 1100. | ||
| 28.934 | 1200. | ||
| 29.756 | 1300. | ||
| 30.471 | 1400. | ||
| 31.092 | 1500. | ||
| 32.318 | 1750. | ||
| 33.207 | 2000. | ||
| 33.862 | 2250. | ||
| 34.357 | 2500. | ||
| 34.739 | 2750. | ||
| 35.036 | 3000. |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 13.14 | 298.1 | Chao J., 1986 | These ideal gas heat capacity values were obtained from the observed values of [ Coleman C.F., 1949] using the second virial coefficient data from [ Pitzer K.S., 1949].; GT |
| 13.87 | 322.9 | ||
| 14.92 | 372.7 | ||
| 16.12 | 422.4 |
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 | -46.95 ± 0.35 | kcal/mol | Chyd | Wiberg, Crocker, et al., 1991 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 28.04 | cal/mol*K | N/A | Lebedev and Vasil'ev, 1988 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 21.28 | 298.15 | Lebedev and Vasil'ev, 1988 | T = 15 to 300 K.; DH |
| 22.99 | 273. | Connor, Elving, et al., 1947 | DH |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- GAS (180 mmHg PRESSURE); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% CCl4 FOR 2.6-7.5, 10% CS2 FOR 7.5-22); DOW KBr FOREPRISM-GRATING $$SPECTRAL CONTAMINATION DUE TO CCl4 AROUND 1550 CM-1 HAS BEEN SUBTRACTED; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
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 | CH3 d-str | 3005 | C | 3005 M | gas | 3001 W | liq. | ||
| a' | 2 | CH3 s-str | 2917 | D | 2917 S p | liq. | ||||
| a' | 3 | CH str | 2822 | C | 2822 M | gas | 2843 W p | liq. | ||
| a' | 4 | CO str | 1743 | C | 1743 VS | gas | 1714 S p | liq. | ||
| a' | 5 | CH3 d-deform | 1441 | C | 1441 S | gas | 1426 S | liq. | ||
| a' | 6 | CH bend | 1400 | C | 1400 S | gas | 1391 S | liq. | ||
| a' | 7 | CH3 s-deform | 1352 | C | 1352 S | gas | 1342 M | liq. | ||
| a' | 8 | CC str | 1113 | C | 1113 S | gas | 1109 M p | liq. | ||
| a' | 9 | CH3 rock | 919 | C | 919 M | gas | 911 M | liq. | ||
| a' | 10 | CCO deform | 509 | C | 509 S | gas | 512 S p | liq. | ||
| a | 11 | CH3 d-str | 2967 | C | 2967 M | gas | 2964 W | liq. | ||
| a | 12 | CH3 d-deform | 1420 | C | 1420 S | gas | 1426 S dp | liq. | ||
| a | 13 | CH3 rock | 867 | C | 867 M | gas | 885 M | liq. | ||
| a | 14 | CH bend | 763 | C | 763 W | gas | 767 M dp | liq. | ||
| a | 15 | Torsion | 150 | C | 150 W | gas | MW: ν150 ()A), ν148 ()E) | |||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| p | Polarized |
| dp | Depolarized |
| MW | Torsional Frequency calculated from microwave spectroscopic data. |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 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.
Wiberg, Crocker, et al., 1991
Wiberg, K.B.; Crocker, L.S.; Morgan, K.M.,
Thermochemical studies of carbonyl compounds. 5. Enthalpies of reduction of carbonyl groups,
J. Am. Chem. Soc., 1991, 113, 3447-3450. [all data]
Thermodynamics Research Center, 1997
Thermodynamics Research Center,
Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]
Pitzer K.S., 1949
Pitzer K.S., Jr.,
Thermodynamics and vibrational spectrum of acetaldehyde,
J. Am. Chem. Soc., 1949, 71, 2842-2844. [all data]
Della Vedova C.O., 1991
Della Vedova C.O.,
Raman and infrared spectra and photochemical behavior of acetaldehyde isolated in matrixes,
J. Raman Spectrosc., 1991, 22, 505-507. [all data]
East A.L.L., 1997
East A.L.L.,
Ab initio statistical thermodynamical models for the computation of third-law entropies,
J. Chem. Phys., 1997, 106, 6655-6674. [all data]
Chao J., 1980
Chao J.,
Perfect gas thermodynamic properties of methanal, ethanal and their deuterated species,
Thermochim. Acta, 1980, 41, 41-54. [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]
Coleman C.F., 1949
Coleman C.F.,
The heat capacity of organic vapors. V. Acetaldehyde,
J. Am. Chem. Soc., 1949, 71, 2839-2841. [all data]
Lebedev and Vasil'ev, 1988
Lebedev, B.V.; Vasil'ev, V.G.,
Thermodynamics of ethanal at 0-300 K,
Zhur. Fiz. Khim., 1988, 62, 3099-3102. [all data]
Connor, Elving, et al., 1947
Connor, A.Z.; Elving, P.J.; Steingiser, S.,
Specific heat of acetaldehyde and acetaldehyde dibutyl acetal,
J. Am. Chem. Soc., 1947, 69, 1532. [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°liquid Entropy 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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