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, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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
Δfgas-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, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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
Δfliquid-196.4 ± 1.5kJ/molChydWiberg, Crocker, et al., 1991ALS
Quantity Value Units Method Reference Comment
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

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil294.0 ± 0.8KAVGN/AAverage of 25 out of 27 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus151. ± 3.KAVGN/AAverage of 15 values; Individual data points
Quantity Value Units Method Reference Comment
Tc466.0KN/ATeja and Anselme, 1990Uncertainty assigned by TRC = 2. K; TRC
Tc461.KN/AHollmann, 1903Uncertainty assigned by TRC = 2. K; TRC
Tc454.7KN/AVan der Waals, 1881Uncertainty assigned by TRC = 6. K; TRC
Quantity Value Units Method Reference Comment
ρc6.49mol/lN/ATeja and Anselme, 1990Uncertainty assigned by TRC = 0.1 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap26.12kJ/molN/AMajer and Svoboda, 1985 
Δvap25.7kJ/molN/AWiberg, Crocker, et al., 1991DRB
Δvap26.9kJ/molEBBull, Seregrennaja, et al., 1963Based on data from 293. to 377. K. See also Verevkin, Krasnykh, et al., 2003.; AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
25.76293.3N/AMajer and Svoboda, 1985 
26.0308.AStephenson and Malanowski, 1987Based on data from 293. to 377. K.; AC
27.6283.AStephenson and Malanowski, 1987Based on data from 272. to 294. K. See also Dykyj, 1970.; AC
26.3308.N/AKim and Kim, 1977Based on data from 293. to 345. K.; AC
27.0307.N/AColes and Popper, 1950Based on data from 273. to 307. K.; AC
25.7 ± 0.2294.VColeman and DeVries, 1949ALS

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

View plot Requires a JavaScript / HTML 5 canvas capable browser.

Temperature (K) A B C Reference Comment
293.4 to 377.53.68639822.894-69.899Bull, Seregrennaja, et al., 1963, 2Coefficents calculated by NIST from author's data.
272.9 to 307.65.18831637.08322.317Coles and Popper, 1950Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
2.310149.78Lebedev and Vasil'ev, 1988DH
1.72242.9Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
15.43149.78Lebedev and Vasil'ev, 1988DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
15.42149.8Domalski and Hearing, 1996CAL
7.06242.9

Enthalpy of phase transition

ΔHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
1.716242.9liquidliquidLebedev and Vasil'ev, 1988Lambda type transition.; DH

Entropy of phase transition

ΔStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
7.35242.9liquidliquidLebedev and Vasil'ev, 1988Lambda; DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
14.5600.LN/A 
13.5700.MN/A 
9.8 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
17.5000.MN/AThe data from Table 1 by missing citation was used to redo the regression analysis. The data for acetone in their Table 2 is wrong.
11.6300.MN/A missing citation list effective values that take into account hydration of the aldehydes: kH = ([RCHO] + [RCH(OH)2]) / p(RCHO)
1.74500.XN/A 
13.5800.MN/A 
15. XN/AValue given here as quoted by missing citation.
17.4700.XN/A 
15. MButtery, Ling, et al., 1969 
15. XN/AValue given here as quoted by missing citation.

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Ion clustering data, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C2H4O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.229 ± 0.0007eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)768.5kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity736.5kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.00035EFDDesfrancois, Abdoul-Carime, et al., 1994EA: 0.36 meV. Dipole-bound state.; B

Ionization energy determinations

IE (eV) Method Reference Comment
10.22PITraeger, 1985LBLHLM
10.22PITraeger, McLouglin, et al., 1982LBLHLM
10.14 ± 0.02EIEl-Sherbini, Allam, et al., 1981LLK
10.22PIJochims, Lohr, et al., 1978LLK
10.20PIStaley, Wieting, et al., 1977LLK
10.227 ± 0.005PEHernandez, Masclet, et al., 1977LLK
10.23EIHolmes, Terlouw, et al., 1976LLK
10.20PEMeeks, Arnett, et al., 1975LLK
10.20PEMcGlynn and Meeks, 1975LLK
10.20 ± 0.02PIWarneck, 1974LLK
10.21PETam, Yee, et al., 1974LLK
10.19SOgata, Kitayama, et al., 1974LLK
10.22 ± 0.01PIKrassig, Reinke, et al., 1974LLK
10.2298 ± 0.0007PIKnowles and Nicholson, 1974LLK
10.24 ± 0.02PEChadwick and Katrib, 1974LLK
10.22 ± 0.01PIPotapov and Sorokin, 1972LLK
10.22 ± 0.01PECocksey, Eland, et al., 1971LLK
10.20 ± 0.02PIMatthews and Warneck, 1969RDSH
10.20PEDewar and Worley, 1969RDSH
10.22 ± 0.01PIPotapov, Filyugina, et al., 1968RDSH
10.20 ± 0.03PIVilesov, 1960RDSH
10.25 ± 0.03PIHurzeler, Inghram, et al., 1958RDSH
10.21 ± 0.01PIWatanabe, 1957RDSH
10.20 ± 0.03PIVilesov and Terenin, 1957RDSH
10.2291 ± 0.0007SWalsh, 1946RDSH
10.24PIPECOJohnson, Powis, et al., 1982Vertical value; LBLHLM
10.3PEBieri, Asbrink, et al., 1982Vertical value; LBLHLM
10.23PEBenoit and Harrison, 1977Vertical value; LLK
10.9PERao, 1975Vertical value; LLK
10.26PEKimura, Katsumata, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHO+11.78CH3PITraeger, 1985LBLHLM
CHO+11.79 ± 0.03CH3PIWarneck, 1974LLK
CHO+11.79 ± 0.03CH3PIMatthews and Warneck, 1969RDSH
CH2+15.08 ± 0.09?PIKrassig, Reinke, et al., 1974LLK
CH3+13.9 ± 0.1CHOPIPECOBombach, Stadelmann, et al., 1981LLK
CH3+14.08CO+HPIJochims, Lohr, et al., 1978LLK
CH3+14.11 ± 0.05CO+HPIWarneck, 1974LLK
CH3+14.08 ± 0.05CO+HPIKrassig, Reinke, et al., 1974LLK
CH3+14.53CHO?EIHaney and Franklin, 1969RDSH
CH4+12.61COPIJochims, Lohr, et al., 1978LLK
CH4+12.61 ± 0.06COPIKrassig, Reinke, et al., 1974LLK
CO+14.0 ± 0.1CH4EIShigorin, Filyugina, et al., 1966RDSH
CO+13.9 ± 0.1CH4EIDorman, 1965RDSH
C2H2O+13.06 ± 0.09H2?PIKrassig, Reinke, et al., 1974LLK
C2H2O+10.7 ± 0.1H2EIShigorin, Filyugina, et al., 1966RDSH
C2H3+14.17 ± 0.13OHPIKrassig, Reinke, et al., 1974LLK
C2H3O+10.67HPITraeger, McLouglin, et al., 1982LBLHLM
C2H3O+11.0 ± 0.1HEIBurgers and Holmes, 1982LBLHLM
C2H3O+10.50 ± 0.05HPIPECOBombach, Stadelmann, et al., 1981LLK
C2H3O+10.90HPIJochims, Lohr, et al., 1978LLK
C2H3O+10.82HPIStaley, Wieting, et al., 1977LLK
C2H3O+10.82 ± 0.03HPIWarneck, 1974LLK
C2H3O+10.90 ± 0.03HPIKrassig, Reinke, et al., 1974LLK
C2H3O+10.89 ± 0.03HPIPotapov and Sorokin, 1972LLK
C2H3O+10.89HPIPotapov, Filyugina, et al., 1968RDSH
C2H3O+10.75 ± 0.08HEIShigorin, Filyugina, et al., 1966RDSH
C2H3O+10.5 ± 0.2HEIDorman, 1965RDSH

De-protonation reactions

C2H3O- + Hydrogen cation = Acetaldehyde

By formula: C2H3O- + H+ = C2H4O

Quantity Value Units Method Reference Comment
Δr1533.1 ± 3.4kJ/molD-EAMead, Lykke, et al., 1984gas phase; Uncertainty: 6 millical/mol (0.26 micro-eV).Dipolebound state at ca. 14.3 cal/mol (5 cm-1); B
Δr1531. ± 9.2kJ/molG+TSBartmess, Scott, et al., 1979gas phase; Acid: ethanal. The enol is 9.6 kcal/mol more acidic: Holmes and Lossing, 1982; value altered from reference due to change in acidity scale; B
Δr1533. ± 12.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Δr1505. ± 5.0kJ/molH-TSMead, Lykke, et al., 1984gas phase; Uncertainty: 6 millical/mol (0.26 micro-eV).Dipolebound state at ca. 14.3 cal/mol (5 cm-1); B
Δr1502. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; Acid: ethanal. The enol is 9.6 kcal/mol more acidic: Holmes and Lossing, 1982; value altered from reference due to change in acidity scale; B
Δr1505. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B

C2H3O- + Hydrogen cation = Acetaldehyde

By formula: C2H3O- + H+ = C2H4O

Quantity Value Units Method Reference Comment
Δr1645.1 ± 4.0kJ/molD-EANimlos, Soderquist, et al., 1989gas phase; B
Δr1636. ± 8.8kJ/molG+TSDePuy, Bierbaum, et al., 1985gas phase; B
Δr1619. ± 33.kJ/molCIDTGraul and Squires, 1990gas phase; B
Δr<1598.3kJ/molCIDTGraul and Squires, 1988gas phase; B
Quantity Value Units Method Reference Comment
Δr1613. ± 4.6kJ/molH-TSNimlos, Soderquist, et al., 1989gas phase; B
Δr1604. ± 8.4kJ/molIMRBDePuy, Bierbaum, et al., 1985gas phase; B
Δr<1565.9 ± 2.5kJ/molH-TSGraul and Squires, 1988gas phase; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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
Δr182. ± 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
Δr68.2 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr90.8J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr41. ± 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
Δr133.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
Δr121.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
Δr97.5kJ/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
Δr121.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
Δr110.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
Δr88.7kJ/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
Δr158. ± 4.2kJ/molN/ARamond, Davico, et al., 2000gas phase; B
Δr165. ± 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
Δr131.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
Δr113.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
Δr97.1kJ/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
Δr60.2 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Δr90.8J/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
Δr33. ± 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
Δr173.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
Δr260. ± 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
Δr164.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
Δr113. ± 3.kJ/molCIDTArmentrout and Rodgers, 2000RCD

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

Due to licensing restrictions, this spectrum cannot be downloaded.

Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-9104
NIST MS number 227634

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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]

Teja and Anselme, 1990
Teja, A.S.; Anselme, M.J., The critical properties of thermally stable and unstable fluids. I. 1985 results, AIChE Symp. Ser., 1990, 86, 279, 115-21. [all data]

Hollmann, 1903
Hollmann, R., Physical and natural equilibria between the modifications of aldehyde, Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1903, 43, 129-59. [all data]

Van der Waals, 1881
Van der Waals, J.D., Continuity of Gas and Liquid Data, 1881,, 1881, Leipzig, p 168. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Bull, Seregrennaja, et al., 1963
Bull, S.S.; Seregrennaja, I.I.; Tsherbakora, P.R., Khim. Prom. (Moscow), 1963, 7, 507. [all data]

Verevkin, Krasnykh, et al., 2003
Verevkin, Sergey P.; Krasnykh, Eugen L.; Vasiltsova, Tatiana V.; Koutek, Bohumir; Doubsky, Jan; Heintz, Andreas, Vapor pressures and enthalpies of vaporization of a series of the linear aliphatic aldehydes, Fluid Phase Equilibria, 2003, 206, 1-2, 331-339, https://doi.org/10.1016/S0378-3812(03)00035-9 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Dykyj, 1970
Dykyj, J., Petrochemica, 1970, 10, 2, 51. [all data]

Kim and Kim, 1977
Kim, B.C.; Kim, D.H., Hwahak Kwa Hwahak Kongop, 1977, 20, 232. [all data]

Coles and Popper, 1950
Coles, K.F.; Popper, Felix, Vapor-Liquid Equilibria. Ethylene Oxide - Acetaldehyde and Ethylene Oxide - Water Systems, Ind. Eng. Chem., 1950, 42, 7, 1434-1438, https://doi.org/10.1021/ie50487a046 . [all data]

Coleman and DeVries, 1949
Coleman, C.F.; DeVries, T., The heat capacity of organic vapors. V. Acetaldehyde, J. Am. Chem. Soc., 1949, 71, 2839-28. [all data]

Bull, Seregrennaja, et al., 1963, 2
Bull, S.Sh.; Seregrennaja, I.I.; Tsherbakora, P.R., Isothermic Equilibrium of Liquid-Steam in System Water-Acetoaldehyde, Khim. Prom. (Moscow), 1963, 7, 507-509. [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [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]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Desfrancois, Abdoul-Carime, et al., 1994
Desfrancois, C.; Abdoul-Carime, H.; Khelifa, N.; Schermann, J.P., Fork 1/r to 1/r2 Potentials: Electron Exchange between Rydberg Atoms and Polar Molecules, Phys. Rev. Lett., 1994, 73, 18, 2436, https://doi.org/10.1103/PhysRevLett.73.2436 . [all data]

Traeger, 1985
Traeger, J.C., Heat of formation for the formyl cation by photoionization mass spectrometry, Int. J. Mass Spectrom. Ion Processes, 1985, 66, 271. [all data]

Traeger, McLouglin, et al., 1982
Traeger, J.C.; McLouglin, R.G.; Nicholson, A.J.C., Heat of formation for acetyl cation in the gas phase, J. Am. Chem. Soc., 1982, 104, 5318. [all data]

El-Sherbini, Allam, et al., 1981
El-Sherbini, T.M.; Allam, S.H.; Migahed, M.D.; Dawoud, A.M., Mass spectrometric investigation of aliphatic aldehydes, Z. Naturforsch. A:, 1981, 36, 1334. [all data]

Jochims, Lohr, et al., 1978
Jochims, H.-W.; Lohr, W.; Baumgartel, H., Photoionization mass spectrometry studies of deuterated acetaldehydes CH3CDO and CD3CHO, Chem. Phys. Lett., 1978, 54, 594. [all data]

Staley, Wieting, et al., 1977
Staley, R.H.; Wieting, R.D.; Beauchamp, J.L., Carbenium ion stabilities in the gas phase and solution. An ion cyclotron resonance study of bromide transfer reactions involving alkali ions, alkyl carbenium ions, acyl cations and cyclic halonium ions, J. Am. Chem. Soc., 1977, 99, 5964. [all data]

Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G., Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques, J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]

Holmes, Terlouw, et al., 1976
Holmes, J.L.; Terlouw, J.K.; Lossing, F.P., The thermochemistry of C2H4O+ ions, J. Phys. Chem., 1976, 80, 2860. [all data]

Meeks, Arnett, et al., 1975
Meeks, J.L.; Arnett, J.F.; Larson, D.; McGlynn, S.P., Photoelectron spectroscopy of carbonyls. Ionization assignments, Chem. Phys. Lett., 1975, 30, 190. [all data]

McGlynn and Meeks, 1975
McGlynn, S.P.; Meeks, J.L., Photoelectron spectra of carbonyls: Acetaldehyde, acetamide, biacetyl, pyruvic acid, methyl pyruvate and vamide, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 269. [all data]

Warneck, 1974
Warneck, P., Heat of formation of the HCO radical, Z. Naturforsch. A:, 1974, 29, 350. [all data]

Tam, Yee, et al., 1974
Tam, W.-C.; Yee, D.; Brion, C.E., Photoelectron spectra of some aldehydes and ketones, J. Electron Spectrosc. Relat. Phenom., 1974, 4, 77. [all data]

Ogata, Kitayama, et al., 1974
Ogata, H.; Kitayama, J.; Koto, M.; Kojima, S.; Nihei, Y.; Kamada, H., Vacuum ultraviolet absorption and photoelectron spectra of aliphatic ketones, Bull. Chem. Soc. Jpn., 1974, 47, 958. [all data]

Krassig, Reinke, et al., 1974
Krassig, R.; Reinke, D.; Baumgartel, H., Photo-reaktionen kleiner organischer molekule II. Die photoionenspektren der Isomeren propylen-cyclopropan und acetaldehyd-athylenoxyd, Ber. Bunsen-Ges. Phys. Chem., 1974, 78, 425. [all data]

Knowles and Nicholson, 1974
Knowles, D.J.; Nicholson, A.J.C., Ionization energies of formic and acetic acid monomers, J. Chem. Phys., 1974, 60, 1180. [all data]

Chadwick and Katrib, 1974
Chadwick, D.; Katrib, A., Photoelectron spectra of acetaldehyde and acetyl halides, J. Electron Spectrosc. Relat. Phenom., 1974, 3, 39. [all data]

Potapov and Sorokin, 1972
Potapov, V.K.; Sorokin, V.V., Kinetic energies of products of dissociative photoionization of molecules. I. Aliphatic ketones and alcohols, Khim. Vys. Energ., 1972, 6, 387. [all data]

Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J., The effect of alkyl substitution on ionisation potential, J. Chem. Soc., 1971, (B), 790. [all data]

Matthews and Warneck, 1969
Matthews, C.S.; Warneck, P., Heats of formation of CHO+ and C3H3+ by photoionization, J. Chem. Phys. 5, 1969, 1, 854. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Potapov, Filyugina, et al., 1968
Potapov, V.K.; Filyugina, A.D.; Shigorin, D.N.; Ozerova, G.A., Photoionization of some compounds containing the carbonyl and amino groups, Dokl. Akad. Nauk SSSR, 1968, 180, 398, In original 352. [all data]

Vilesov, 1960
Vilesov, F.I., The photoionization of vapors of compounds whose molecules contain carbonyl groups, Dokl. Phys. Chem., 1960, 132, 521, In original 1332. [all data]

Hurzeler, Inghram, et al., 1958
Hurzeler, H.; Inghram, M.G.; Morrison, J.D., Photon impact studies of molecules using a mass spectrometer, J. Chem. Phys., 1958, 28, 76. [all data]

Watanabe, 1957
Watanabe, K., Ionization potentials of some molecules, J. Chem. Phys., 1957, 26, 542. [all data]

Vilesov and Terenin, 1957
Vilesov, F.I.; Terenin, A.N., The photoionization of the vapors of certain organic compounds, Dokl. Akad. Nauk SSSR, 1957, 115, 744, In original 539. [all data]

Walsh, 1946
Walsh, A.D., The absorption spectrum of acetaldehyde in the vacuum ultra-violet, Proc. Roy. Soc. (London), 1946, A185, 176. [all data]

Johnson, Powis, et al., 1982
Johnson, K.; Powis, I.; Danby, C.J., A photoelectron-photoion coincidence study of acetaldehyde and ethylene oxide molecular ions, Chem. Phys., 1982, 70, 329. [all data]

Bieri, Asbrink, et al., 1982
Bieri, G.; Asbrink, L.; Von Niessen, W., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1982, 27, 129. [all data]

Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G., Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules, J. Am. Chem. Soc., 1977, 99, 3980. [all data]

Rao, 1975
Rao, C.N.R., Lone-pair ionization bands of chromophores in the photoelectron spectra of organic molecules, Indian J. Chem., 1975, 13, 950. [all data]

Kimura, Katsumata, et al., 1975
Kimura, K.; Katsumata, S.; Yamazaki, T.; Wakabayashi, H., UV photoelectron spectra and sum rule consideration; out-of-plane orbitals of unsaturated compounds with planar-skeleton structure, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 41. [all data]

Bombach, Stadelmann, et al., 1981
Bombach, R.; Stadelmann, J.P.; Vogt, J., The fragmentation and isomerization of internal energy selected acetaldehyde molecular cations, Chem. Phys., 1981, 60, 293. [all data]

Haney and Franklin, 1969
Haney, M.A.; Franklin, J.L., Excess energies in mass spectra of some oxygen-containing organic compounds, J. Chem. Soc. Faraday Trans., 1969, 65, 1794. [all data]

Shigorin, Filyugina, et al., 1966
Shigorin, D.N.; Filyugina, A.D.; Potapov, V.K., Ionization and dissociation of molecules of acetaldehyde, acetone, and acetic acid on electron impact, Teor. i Eksperim. Khim., 1966, 2, 554, In original 417. [all data]

Dorman, 1965
Dorman, F.H., Fragment ions from CH3CHO and (CH3)2CO by electron impact, J. Chem. Phys., 1965, 42, 65. [all data]

Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L., Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks, Org. Mass Spectrom., 1982, 17, 123. [all data]

Mead, Lykke, et al., 1984
Mead, R.D.; Lykke, K.R.; Lineberger, W.C.; Marks, J.; Brauman, J.I., Spectroscopy and Dynamics of the Dipole-Bound State of Acetaldehyde Enolate., J. Chem. Phys., 1984, 81, 11, 4883., https://doi.org/10.1063/1.447515 . [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]

Holmes and Lossing, 1982
Holmes, J.L.; Lossing, F.P., Heats of formation of the ionic and neutral enols of acetaldehyde and acetone, J. Am. Chem. Soc., 1982, 104, 2648. [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

Nimlos, Soderquist, et al., 1989
Nimlos, M.R.; Soderquist, J.A.; Ellison, G.B., Spectroscopy of CH3CO- and CH3CO, J. Am. Chem. Soc., 1989, 111, 20, 7675, https://doi.org/10.1021/ja00202a001 . [all data]

DePuy, Bierbaum, et al., 1985
DePuy, C.H.; Bierbaum, V.M.; Damrauer, R.; Soderquist, J.A., Gas-phase reactions of the acetyl anion, J. Am. Chem. Soc., 1985, 107, 3385. [all data]

Graul and Squires, 1990
Graul, S.T.; Squires, R.R., Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions, J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007 . [all data]

Graul and Squires, 1988
Graul, S.T.; Squires, R.R., On the Existence of Alkyl Carbanions in the Gas Phase, J. Am. Chem. Soc., 1988, 110, 2, 607, https://doi.org/10.1021/ja00210a054 . [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]

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]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References