Acetaldehyde

Data at NIST subscription sites:

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, Ion clustering data, 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-170.7 ± 1.5kJ/molChydWiberg, Crocker, et al., 1991ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
35.5350.Thermodynamics Research Center, 19971 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
40.27100.
43.26150.
46.47200.
52.80273.15
55.32 ± 0.08298.15
55.51300.
66.28400.
76.68500.
85.94600.
94.04700.
101.07800.
107.19900.
112.491000.
117.081100.
121.061200.
124.501300.
127.491400.
130.091500.
135.221750.
138.942000.
141.682250.
143.752500.
145.352750.
146.593000.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
54.98298.1Chao J., 1986These 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
58.03322.9
62.43372.7
67.45422.4

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Ion clustering data, 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-196.4 ± 1.5kJ/molChydWiberg, Crocker, et al., 1991ALS
Quantity Value Units Method Reference Comment
S°liquid117.3J/mol*KN/ALebedev and Vasil'ev, 1988DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
89.05298.15Lebedev and Vasil'ev, 1988T = 15 to 300 K.; DH
96.21273.Connor, Elving, et al., 1947DH

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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:
RCD - Robert C. Dunbar
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Silver ion (1+) + Acetaldehyde = (Silver ion (1+) • Acetaldehyde)

By formula: Ag+ + C2H4O = (Ag+ • C2H4O)

Quantity Value Units Method Reference Comment
ΔrH°182. ± 19.kJ/molRAKHo, Yang, et al., 1997RCD

MeCO2 anion + Acetaldehyde = (MeCO2 anion • Acetaldehyde)

By formula: C2H3O2- + C2H4O = (C2H3O2- • C2H4O)

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
ΔrH°68.2 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°90.8J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°41. ± 8.4kJ/molTDAsMeot-ner, 1988gas phase; B

C2H5O+ + Acetaldehyde = (C2H5O+ • Acetaldehyde)

By formula: C2H5O+ + C2H4O = (C2H5O+ • C2H4O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
ΔrH°133.kJ/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrS°121.J/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M
Quantity Value Units Method Reference Comment
ΔrG°97.5kJ/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C2H5O+ + Acetaldehyde = (C2H5O+ • Acetaldehyde)

By formula: C2H5O+ + C2H4O = (C2H5O+ • C2H4O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
ΔrH°121.kJ/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
ΔrG°88.7kJ/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

(C2H5O- • 4294967295Acetaldehyde) + Acetaldehyde = C2H5O-

By formula: (C2H5O- • 4294967295C2H4O) + C2H4O = C2H5O-

Quantity Value Units Method Reference Comment
ΔrH°158. ± 4.2kJ/molN/ARamond, Davico, et al., 2000gas phase; B
ΔrH°165. ± 9.2kJ/molTherBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

C2H7O+ + Acetaldehyde = (C2H7O+ • Acetaldehyde)

By formula: C2H7O+ + C2H4O = (C2H7O+ • C2H4O)

Bond type: Hydrogen bonds of the type OH-O between organics

Quantity Value Units Method Reference Comment
ΔrH°131.kJ/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
ΔrS°113.J/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
ΔrG°97.1kJ/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

Chlorine anion + Acetaldehyde = (Chlorine anion • Acetaldehyde)

By formula: Cl- + C2H4O = (Cl- • C2H4O)

Quantity Value Units Method Reference Comment
ΔrH°60.2 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°90.8J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)t-C4H9F, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
ΔrG°33. ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M

Lithium ion (1+) + Acetaldehyde = (Lithium ion (1+) • Acetaldehyde)

By formula: Li+ + C2H4O = (Li+ • C2H4O)

Quantity Value Units Method Reference Comment
ΔrH°173.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, Keesee and Castleman, 1986 from Berman and Beauchamp, 1986; Dzidic and Kebarle, 1970 interpolated; M

Magnesium ion (1+) + Acetaldehyde = (Magnesium ion (1+) • Acetaldehyde)

By formula: Mg+ + C2H4O = (Mg+ • C2H4O)

Quantity Value Units Method Reference Comment
ΔrH°260. ± 20.kJ/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Nitric oxide anion + Acetaldehyde = (Nitric oxide anion • Acetaldehyde)

By formula: NO- + C2H4O = (NO- • C2H4O)

Quantity Value Units Method Reference Comment
ΔrH°164.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

Sodium ion (1+) + Acetaldehyde = (Sodium ion (1+) • Acetaldehyde)

By formula: Na+ + C2H4O = (Na+ • C2H4O)

Quantity Value Units Method Reference Comment
ΔrH°113. ± 3.kJ/molCIDTArmentrout and Rodgers, 2000RCD

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Ion clustering 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: 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

VSVery strong
SStrong
MMedium
WWeak
pPolarized
dpDepolarized
MWTorsional Frequency calculated from microwave spectroscopic data.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Ion clustering data, 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]

Ho, Yang, et al., 1997
Ho, Y.-P.; Yang, Y.-C.; Klippenstein, S.J.; Dunbar, R.C., Binding Energies of Ag+ and Cd+ Complexes from Analysis of Radiative Association Kinetics, J. Phys. Chem. A, 1997, 101, 18, 3338, https://doi.org/10.1021/jp9637284 . [all data]

Meot-ner, 1988
Meot-ner, M., Ionic Hydrogen Bond and Ion Solvation. 6. Interaction Energies of the Acetate Ion with Organic Molecules. Comparison of CH3COO- with Cl-, CN-, and SH-, J. Am. Chem. Soc., 1988, 110, 12, 3854, https://doi.org/10.1021/ja00220a022 . [all data]

Larson and McMahon, 1982
Larson, J.W.; McMahon, T.B., Formation, Thermochemistry, and Relative Stabilities of Proton - Bound dimers of Oxygen n - Donor Bases from Ion Cyclotron Resonance Solvent - Exchange Equilibria Measurements, J. Am. Chem. Soc., 1982, 104, 23, 6255, https://doi.org/10.1021/ja00387a016 . [all data]

Grimsrud and Kebarle, 1973
Grimsrud, E.P.; Kebarle, P., Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding, J. Am. Chem. Soc., 1973, 95, 24, 7939, https://doi.org/10.1021/ja00805a002 . [all data]

Lias, Liebman, et al., 1984
Lias, S.G.; Liebman, J.F.; Levin, R.D., Evaluated gas phase basicities and proton affinities of molecules heats of formation of protonated molecules, J. Phys. Chem. Ref. Data, 1984, 13, 695. [all data]

Keesee and Castleman, 1986
Keesee, R.G.; Castleman, A.W., Jr., Thermochemical data on Ggs-phase ion-molecule association and clustering reactions, J. Phys. Chem. Ref. Data, 1986, 15, 1011. [all data]

Ramond, Davico, et al., 2000
Ramond, T.M.; Davico, G.E.; Schwartz, R.L.; Lineberger, W.C., Vibronic structure of alkoxy radicals via photoelectron spectroscopy, J. Chem. Phys., 2000, 112, 3, 1158-1169, https://doi.org/10.1063/1.480767 . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria, J. Am. Chem. Soc., 1984, 106, 517. [all data]

Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B., Gas phase negative ion chemistry of alkylchloroformates, Can. J. Chem., 1984, 62, 675. [all data]

Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Berman and Beauchamp, 1986
Berman, D.W.; Beauchamp, J.L., Quoted in Keesee and Castleman, 1986, 1986. [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]

Operti, Tews, et al., 1988
Operti, L.; Tews, E.C.; Freiser, B.S., Determination of Gas-Phase Ligand Binding Energies to Mg+ by FTMS Techniques, J. Am. Chem. Soc., 1988, 110, 12, 3847, https://doi.org/10.1021/ja00220a020 . [all data]

Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S., Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes, J. Am. Chem. Soc., 1981, 103, 2791. [all data]

Farid and McMahon, 1978
Farid, R.; McMahon, T.B., Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0 . [all data]

Armentrout and Rodgers, 2000
Armentrout, P.B.; Rodgers, M.T., An Absolute Sodium Cation Affinity Scale: Threshold Collision-Induced Dissociation Experiments and ab Initio Theory, J. Phys. Chem A, 2000, 104, 11, 2238, https://doi.org/10.1021/jp991716n . [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, Ion clustering data, Vibrational and/or electronic energy levels, References

Copyright for NIST Standard Reference Data is governed by the Standard Reference Data Act.