Acetaldehyde
- Formula: C2H4O
- Molecular weight: 44.0526
- 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
The 3d structure may be viewed using Java or Javascript. - 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, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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:
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 |
---|---|---|---|---|---|
Tboil | 294.0 ± 0.8 | K | AVG | N/A | Average of 25 out of 27 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 151. ± 3. | K | AVG | N/A | Average of 15 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 466.0 | K | N/A | Teja and Anselme, 1990 | Uncertainty assigned by TRC = 2. K; TRC |
Tc | 461. | K | N/A | Hollmann, 1903 | Uncertainty assigned by TRC = 2. K; TRC |
Tc | 454.7 | K | N/A | Van der Waals, 1881 | Uncertainty assigned by TRC = 6. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 6.49 | mol/l | N/A | Teja and Anselme, 1990 | Uncertainty assigned by TRC = 0.1 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 6.243 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 6.14 | kcal/mol | N/A | Wiberg, Crocker, et al., 1991 | DRB |
ΔvapH° | 6.43 | kcal/mol | EB | Bull, Seregrennaja, et al., 1963 | Based on data from 293. to 377. K. See also Verevkin, Krasnykh, et al., 2003.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
6.157 | 293.3 | N/A | Majer and Svoboda, 1985 | |
6.21 | 308. | A | Stephenson and Malanowski, 1987 | Based on data from 293. to 377. K.; AC |
6.60 | 283. | A | Stephenson and Malanowski, 1987 | Based on data from 272. to 294. K. See also Dykyj, 1970.; AC |
6.29 | 308. | N/A | Kim and Kim, 1977 | Based on data from 293. to 345. K.; AC |
6.45 | 307. | N/A | Coles and Popper, 1950 | Based on data from 273. to 307. K.; AC |
6.15 ± 0.05 | 294. | V | Coleman and DeVries, 1949 | ALS |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
293.4 to 377.5 | 3.68068 | 822.894 | -69.899 | Bull, Seregrennaja, et al., 1963, 2 | Coefficents calculated by NIST from author's data. |
272.9 to 307.6 | 5.1826 | 1637.083 | 22.317 | Coles and Popper, 1950 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
0.5521 | 149.78 | Lebedev and Vasil'ev, 1988 | DH |
0.411 | 242.9 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
3.688 | 149.78 | Lebedev and Vasil'ev, 1988 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
3.685 | 149.8 | Domalski and Hearing, 1996 | CAL |
1.69 | 242.9 |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.4101 | 242.9 | liquid | liquid | Lebedev and Vasil'ev, 1988 | Lambda type transition.; DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
1.76 | 242.9 | liquid | liquid | Lebedev and Vasil'ev, 1988 | Lambda; DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
RCD - Robert C. Dunbar
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
C2H3O- + =
By formula: C2H3O- + H+ = C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 366.42 ± 0.81 | kcal/mol | D-EA | Mead, Lykke, et al., 1984 | gas phase; Uncertainty: 6 millical/mol (0.26 micro-eV).Dipolebound state at ca. 14.3 cal/mol (5 cm-1); B |
ΔrH° | 365.8 ± 2.2 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas 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 |
ΔrH° | 366.5 ± 2.9 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 359.6 ± 1.2 | kcal/mol | H-TS | Mead, Lykke, et al., 1984 | gas phase; Uncertainty: 6 millical/mol (0.26 micro-eV).Dipolebound state at ca. 14.3 cal/mol (5 cm-1); B |
ΔrG° | 359.0 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas 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 |
ΔrG° | 359.7 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
By formula: C2H5O+ + C2H4O = (C2H5O+ • C2H4O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.0 | kcal/mol | ICR | Larson and McMahon, 1982 | gas 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° | 26.2 | cal/mol*K | N/A | Larson and McMahon, 1982 | gas 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° | 21.2 | kcal/mol | ICR | Larson and McMahon, 1982 | gas 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 |
By formula: C2H7O+ + C2H4O = (C2H7O+ • C2H4O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.2 | kcal/mol | ICR | Larson and McMahon, 1982 | gas 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° | 26.9 | cal/mol*K | N/A | Larson and McMahon, 1982 | gas 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° | 23.2 | kcal/mol | ICR | Larson and McMahon, 1982 | gas 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 |
By formula: C2H5O+ + C2H4O = (C2H5O+ • C2H4O)
Bond type: Hydrogen bonds of the type OH-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.9 | kcal/mol | ICR | Larson and McMahon, 1982 | gas 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° | 29.0 | cal/mol*K | N/A | Larson and McMahon, 1982 | gas 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° | 23.3 | kcal/mol | ICR | Larson and McMahon, 1982 | gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M |
C2H3O- + =
By formula: C2H3O- + H+ = C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 393.19 ± 0.96 | kcal/mol | D-EA | Nimlos, Soderquist, et al., 1989 | gas phase; B |
ΔrH° | 391.0 ± 2.1 | kcal/mol | G+TS | DePuy, Bierbaum, et al., 1985 | gas phase; B |
ΔrH° | 387.0 ± 8.0 | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | <382.00 | kcal/mol | CIDT | Graul and Squires, 1988 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 385.4 ± 1.1 | kcal/mol | H-TS | Nimlos, Soderquist, et al., 1989 | gas phase; B |
ΔrG° | 383.3 ± 2.0 | kcal/mol | IMRB | DePuy, Bierbaum, et al., 1985 | gas phase; B |
ΔrG° | <374.25 ± 0.60 | kcal/mol | H-TS | Graul and Squires, 1988 | gas phase; B |
By formula: Cl- + C2H4O = (Cl- • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.4 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.7 | cal/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)t-C4H9F, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.9 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
By formula: C2H3O2- + C2H4O = (C2H3O2- • C2H4O)
Bond type: Hydrogen bonds of deprotonated acids to ketones/
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.3 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.7 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.8 ± 2.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B |
By formula: H2 + C2H4O = C2H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -19.44 ± 0.34 | kcal/mol | Chyd | Wiberg, Crocker, et al., 1991 | liquid phase; solvent: Triglyme; ALS |
ΔrH° | -16.51 ± 0.10 | kcal/mol | Chyd | Dolliver, Gresham, et al., 1938 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -16.8 ± 0.1 kcal/mol; At 355 °K; ALS |
(C2H5O- • 4294967295) +
= C2H5O-
By formula: (C2H5O- • 4294967295C2H4O) + C2H4O = C2H5O-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 37.7 ± 1.0 | kcal/mol | N/A | Ramond, Davico, et al., 2000 | gas phase; B |
ΔrH° | 39.5 ± 2.2 | kcal/mol | Ther | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
By formula: NO- + C2H4O = (NO- • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 39.1 | kcal/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
By formula: Li+ + C2H4O = (Li+ • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.3 | kcal/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, Keesee and Castleman, 1986 from Berman and Beauchamp, 1986; Dzidic and Kebarle, 1970 interpolated; M |
By formula: 3C2H4O = C6H12O3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -21. ± 1. | kcal/mol | Cm | Krasnov, Ozherel'eva, et al., 1983 | liquid phase; solvent: Nonaqueous; Trimerization; ALS |
ΔrH° | -23.4 | kcal/mol | Eqk | Busfield, Lee, et al., 1973 | gas phase; ALS |
By formula: Mg+ + C2H4O = (Mg+ • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 63. ± 5. | kcal/mol | ICR | Operti, Tews, et al., 1988 | gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M |
By formula: C4H10O2 + H2O = 2CH4O + C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.622 ± 0.015 | kcal/mol | Cm | Wiberg, 1980 | liquid phase; solvent: Water; Hydrolysis; ALS |
By formula: C4H10O2 + H2O = 2CH4O + C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.54 ± 0.07 | kcal/mol | Cm | Birley and Skinner, 1970 | liquid phase; Heat of hydrolysis; ALS |
By formula: C4H10O2 + H2O = 2CH4O + C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.6 ± 0.2 | kcal/mol | Eqk | Wiberg, Morgan, et al., 1994 | liquid phase; ALS |
By formula: 2CH4O + C2H4O = C4H10O2 + H2O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -14.8 ± 0.3 | kcal/mol | Cm | Wiberg, Morgan, et al., 1994 | gas phase; ALS |
By formula: C2H4O + I2 = HI + C2H3IO
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 0.7 ± 0.5 | kcal/mol | Eqk | Walsh and Benson, 1966 | gas phase; ALS |
By formula: H2O + C8H10N2 = C6H8N2 + C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -14.6 | kcal/mol | Cm | Landrieu, 1905 | solid phase; ALS |
By formula: C6H12O3 = 3C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 23.4 | kcal/mol | Eqk | Busfield, Lee, et al., 1973 | gas phase; At 292-313 K; ALS |
By formula: Na+ + C2H4O = (Na+ • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 27.1 ± 0.8 | kcal/mol | CIDT | Armentrout and Rodgers, 2000 | RCD |
By formula: Ag+ + C2H4O = (Ag+ • C2H4O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 43.5 ± 4.5 | kcal/mol | RAK | Ho, Yang, et al., 1997 | RCD |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 by: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
14. | 5600. | L | N/A | |
13. | 5700. | M | N/A | |
9.8 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
17. | 5000. | M | N/A | The 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. | M | N/A | missing citation list effective values that take into account hydration of the aldehydes: kH = ([RCHO] + [RCH(OH)2]) / p(RCHO) |
1.7 | 4500. | X | N/A | |
13. | 5800. | M | N/A | |
15. | X | N/A | Value given here as quoted by missing citation. | |
17. | 4700. | X | N/A | |
15. | M | Buttery, Ling, et al., 1969 | ||
15. | X | N/A | Value 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, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 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 ± 0.0007 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 183.7 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 176.0 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.00035 | EFD | Desfrancois, Abdoul-Carime, et al., 1994 | EA: 0.36 meV. Dipole-bound state.; B |
Ionization energy determinations
Appearance energy determinations
De-protonation reactions
C2H3O- + =
By formula: C2H3O- + H+ = C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 366.42 ± 0.81 | kcal/mol | D-EA | Mead, Lykke, et al., 1984 | gas phase; Uncertainty: 6 millical/mol (0.26 micro-eV).Dipolebound state at ca. 14.3 cal/mol (5 cm-1); B |
ΔrH° | 365.8 ± 2.2 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas 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 |
ΔrH° | 366.5 ± 2.9 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 359.6 ± 1.2 | kcal/mol | H-TS | Mead, Lykke, et al., 1984 | gas phase; Uncertainty: 6 millical/mol (0.26 micro-eV).Dipolebound state at ca. 14.3 cal/mol (5 cm-1); B |
ΔrG° | 359.0 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas 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 |
ΔrG° | 359.7 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
C2H3O- + =
By formula: C2H3O- + H+ = C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 393.19 ± 0.96 | kcal/mol | D-EA | Nimlos, Soderquist, et al., 1989 | gas phase; B |
ΔrH° | 391.0 ± 2.1 | kcal/mol | G+TS | DePuy, Bierbaum, et al., 1985 | gas phase; B |
ΔrH° | 387.0 ± 8.0 | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | <382.00 | kcal/mol | CIDT | Graul and Squires, 1988 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 385.4 ± 1.1 | kcal/mol | H-TS | Nimlos, Soderquist, et al., 1989 | gas phase; B |
ΔrG° | 383.3 ± 2.0 | kcal/mol | IMRB | DePuy, Bierbaum, et al., 1985 | gas phase; B |
ΔrG° | <374.25 ± 0.60 | kcal/mol | H-TS | Graul and Squires, 1988 | gas phase; B |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
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
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, UV/Visible 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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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 |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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.
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
Source | Fillet and Letort, 1956 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 12511 |
Instrument | Beckman DU |
Melting point | - 123 |
Boiling point | 20.1 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 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, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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.
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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]
Fillet and Letort, 1956
Fillet, P.; Letort, M.,
J. Chim. Phis., 1956, 53, 8. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid EA Electron affinity IE (evaluated) Recommended ionization energy S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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