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Acetaldehyde

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Gas 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-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

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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
Deltafliquid-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, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, 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, Kenneth Kroenlein 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
Tboil293.9 ± 0.8KAVGN/AAverage of 26 out of 28 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus150. ± 3.KAVGN/AAverage of 16 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
rhoc6.49mol/lN/ATeja and Anselme, 1990Uncertainty assigned by TRC = 0.1 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap26.12kJ/molN/AMajer and Svoboda, 1985 
Deltavap25.7kJ/molN/AWiberg, Crocker, et al., 1991DRB
Deltavap26.9kJ/molEBBull, Seregrennaja, et al., 1963Based on data from 293. - 377. K. See also Verevkin, Krasnykh, et al., 2003.; AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
25.76293.3N/AMajer and Svoboda, 1985 
26.0308.AStephenson and Malanowski, 1987Based on data from 293. - 377. K.; AC
27.6283.AStephenson and Malanowski, 1987Based on data from 272. - 294. K. See also Dykyj, 1970.; AC
26.3308.N/AKim and Kim, 1977Based on data from 293. - 345. K.; AC
27.0307.N/AColes and Popper, 1950Based on data from 273. - 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)

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

Enthalpy of fusion

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

Entropy of fusion

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

Entropy of fusion

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

Enthalpy of phase transition

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

Entropy of phase transition

DeltaStrs (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:


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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, 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- + Hydrogen cation = Acetaldehyde

By formula: C2H3O- + H+ = C2H4O

Quantity Value Units Method Reference Comment
Deltar1533.1 ± 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
Deltar1531. ± 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
Deltar1533. ± 12.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar1505. ± 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
Deltar1502. ± 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
Deltar1505. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B

C2H5O+ + Acetaldehyde = (C2H5O+ bullet Acetaldehyde)

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

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

Quantity Value Units Method Reference Comment
Deltar121.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
Deltar110.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
Deltar88.7kJ/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

C2H7O+ + Acetaldehyde = (C2H7O+ bullet Acetaldehyde)

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

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

Quantity Value Units Method Reference Comment
Deltar131.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
Deltar113.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
Deltar97.1kJ/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

C2H5O+ + Acetaldehyde = (C2H5O+ bullet Acetaldehyde)

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

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

Quantity Value Units Method Reference Comment
Deltar133.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
Deltar121.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
Deltar97.5kJ/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

C2H3O- + Hydrogen cation = Acetaldehyde

By formula: C2H3O- + H+ = C2H4O

Quantity Value Units Method Reference Comment
Deltar1645.1 ± 4.0kJ/molD-EANimlos, Soderquist, et al., 1989gas phase; B
Deltar1636. ± 8.8kJ/molG+TSDePuy, Bierbaum, et al., 1985gas phase; B
Deltar1619. ± 33.kJ/molCIDTGraul and Squires, 1990gas phase; B
Deltar<1598.3kJ/molCIDTGraul and Squires, 1988gas phase; B
Quantity Value Units Method Reference Comment
Deltar1613. ± 4.6kJ/molH-TSNimlos, Soderquist, et al., 1989gas phase; B
Deltar1604. ± 8.4kJ/molIMRBDePuy, Bierbaum, et al., 1985gas phase; B
Deltar<1565.9 ± 2.5kJ/molH-TSGraul and Squires, 1988gas phase; B

Chlorine anion + Acetaldehyde = (Chlorine anion bullet Acetaldehyde)

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

Quantity Value Units Method Reference Comment
Deltar60.2 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar90.8J/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
Deltar33. ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M

MeCO2 anion + Acetaldehyde = (MeCO2 anion bullet Acetaldehyde)

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
Deltar68.2 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar90.8J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar41. ± 8.4kJ/molTDAsMeot-ner, 1988gas phase; B

Hydrogen + Acetaldehyde = Ethanol

By formula: H2 + C2H4O = C2H6O

Quantity Value Units Method Reference Comment
Deltar-81.3 ± 1.4kJ/molChydWiberg, Crocker, et al., 1991liquid phase; solvent: Triglyme; ALS
Deltar-69.08 ± 0.42kJ/molChydDolliver, Gresham, et al., 1938gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -70.1 ± 0.4 kJ/mol; At 355 °K; ALS

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

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

Quantity Value Units Method Reference Comment
Deltar158. ± 4.2kJ/molN/ARamond, Davico, et al., 2000gas phase; B
Deltar165. ± 9.2kJ/molTherBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

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

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

Quantity Value Units Method Reference Comment
Deltar164.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

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

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

Quantity Value Units Method Reference Comment
Deltar173.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

3Acetaldehyde = Paraldehyde

By formula: 3C2H4O = C6H12O3

Quantity Value Units Method Reference Comment
Deltar-87. ± 6.kJ/molCmKrasnov, Ozherel'eva, et al., 1983liquid phase; solvent: Nonaqueous; Trimerization; ALS
Deltar-98.1kJ/molEqkBusfield, Lee, et al., 1973gas phase; ALS

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

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

Quantity Value Units Method Reference Comment
Deltar260. ± 20.kJ/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Ethane, 1,1-dimethoxy- + Water = 2Methyl Alcohol + Acetaldehyde

By formula: C4H10O2 + H2O = 2CH4O + C2H4O

Quantity Value Units Method Reference Comment
Deltar36.07 ± 0.063kJ/molCmWiberg, 1980liquid phase; solvent: Water; Hydrolysis; ALS

1,1-Dimethoxyethane + Water = 2Methyl Alcohol + Acetaldehyde

By formula: C4H10O2 + H2O = 2CH4O + C2H4O

Quantity Value Units Method Reference Comment
Deltar35.7 ± 0.3kJ/molCmBirley and Skinner, 1970liquid phase; Heat of hydrolysis; ALS

Ethane, 1,2-dimethoxy- + Water = 2Methyl Alcohol + Acetaldehyde

By formula: C4H10O2 + H2O = 2CH4O + C2H4O

Quantity Value Units Method Reference Comment
Deltar35.9 ± 0.8kJ/molEqkWiberg, Morgan, et al., 1994liquid phase; ALS

2Methyl Alcohol + Acetaldehyde = Ethane, 1,2-dimethoxy- + Water

By formula: 2CH4O + C2H4O = C4H10O2 + H2O

Quantity Value Units Method Reference Comment
Deltar-62. ± 1.kJ/molCmWiberg, Morgan, et al., 1994gas phase; ALS

Acetaldehyde + Iodine = Hydrogen iodide + Acetyl iodide

By formula: C2H4O + I2 = HI + C2H3IO

Quantity Value Units Method Reference Comment
Deltar3. ± 2.kJ/molEqkWalsh and Benson, 1966gas phase; ALS

Water + Acetaldehyde, phenylhydrazone = Hydrazine, phenyl- + Acetaldehyde

By formula: H2O + C8H10N2 = C6H8N2 + C2H4O

Quantity Value Units Method Reference Comment
Deltar-61.1kJ/molCmLandrieu, 1905solid phase; ALS

Paraldehyde = 3Acetaldehyde

By formula: C6H12O3 = 3C2H4O

Quantity Value Units Method Reference Comment
Deltar98.1kJ/molEqkBusfield, Lee, et al., 1973gas phase; At 292-313 K; ALS

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

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

Quantity Value Units Method Reference Comment
Deltar113. ± 3.kJ/molCIDTArmentrout and Rodgers, 2000RCD

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

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

Quantity Value Units Method Reference Comment
Deltar182. ± 19.kJ/molRAKHo, Yang, et al., 1997RCD

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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, 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, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, 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
Deltar1533.1 ± 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
Deltar1531. ± 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
Deltar1533. ± 12.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar1505. ± 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
Deltar1502. ± 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
Deltar1505. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B

C2H3O- + Hydrogen cation = Acetaldehyde

By formula: C2H3O- + H+ = C2H4O

Quantity Value Units Method Reference Comment
Deltar1645.1 ± 4.0kJ/molD-EANimlos, Soderquist, et al., 1989gas phase; B
Deltar1636. ± 8.8kJ/molG+TSDePuy, Bierbaum, et al., 1985gas phase; B
Deltar1619. ± 33.kJ/molCIDTGraul and Squires, 1990gas phase; B
Deltar<1598.3kJ/molCIDTGraul and Squires, 1988gas phase; B
Quantity Value Units Method Reference Comment
Deltar1613. ± 4.6kJ/molH-TSNimlos, Soderquist, et al., 1989gas phase; B
Deltar1604. ± 8.4kJ/molIMRBDePuy, Bierbaum, et al., 1985gas phase; B
Deltar<1565.9 ± 2.5kJ/molH-TSGraul and Squires, 1988gas phase; B

Ion clustering 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:
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+) bullet Acetaldehyde)

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

Quantity Value Units Method Reference Comment
Deltar182. ± 19.kJ/molRAKHo, Yang, et al., 1997RCD

MeCO2 anion + Acetaldehyde = (MeCO2 anion bullet Acetaldehyde)

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

Bond type: Hydrogen bonds of deprotonated acids to ketones/

Quantity Value Units Method Reference Comment
Deltar68.2 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar90.8J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar41. ± 8.4kJ/molTDAsMeot-ner, 1988gas phase; B

C2H5O+ + Acetaldehyde = (C2H5O+ bullet Acetaldehyde)

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

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

Quantity Value Units Method Reference Comment
Deltar133.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
Deltar121.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
Deltar97.5kJ/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+ bullet Acetaldehyde)

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

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

Quantity Value Units Method Reference Comment
Deltar121.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
Deltar110.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
Deltar88.7kJ/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- bullet 4294967295Acetaldehyde) + Acetaldehyde = C2H5O-

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

Quantity Value Units Method Reference Comment
Deltar158. ± 4.2kJ/molN/ARamond, Davico, et al., 2000gas phase; B
Deltar165. ± 9.2kJ/molTherBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

C2H7O+ + Acetaldehyde = (C2H7O+ bullet Acetaldehyde)

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

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

Quantity Value Units Method Reference Comment
Deltar131.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
Deltar113.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
Deltar97.1kJ/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 bullet Acetaldehyde)

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

Quantity Value Units Method Reference Comment
Deltar60.2 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar90.8J/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
Deltar33. ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M

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

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

Quantity Value Units Method Reference Comment
Deltar173.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+) bullet Acetaldehyde)

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

Quantity Value Units Method Reference Comment
Deltar260. ± 20.kJ/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

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

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

Quantity Value Units Method Reference Comment
Deltar164.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+) bullet Acetaldehyde)

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

Quantity Value Units Method Reference Comment
Deltar113. ± 3.kJ/molCIDTArmentrout and Rodgers, 2000RCD

IR Spectrum

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Data compiled by: Coblentz Society, Inc.


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, Ion clustering data, IR Spectrum, UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, 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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Mass spectrum
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Additional Data

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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.


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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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 sigma = 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: «nu»150 ()A), «nu»148 ()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

Gas Chromatography

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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, NIST Free Links, 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

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-1110.360.88Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-120.364.0Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-130.362.6Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-140.361.6Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-150.360.37Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-160.360.5Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-170.360.64Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-190.360.37Héberger, Görgényi, et al., 200250. m/0.32 mm/1.05 «mu»m
CapillaryHP-1110.361.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-150.360.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-170.361.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryHP-190.360.Héberger and Görgényi, 199950. m/0.32 mm/1.05 «mu»m, N2
CapillaryOV-3170.410.Buttery, Ling, et al., 1983Column length: 150. m; Column diameter: 0.64 mm
PackedSE-30100.369.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedSE-30150.367.Haken, Nguyen, et al., 1979Celatom AW silanized; Column length: 3.7 m
PackedSqualane50.346.Mira and Sanchez, 1970Chromosorb G
PackedApiezon L70.343.von Kováts, 1958Celite (40:60 Gewichtsverhaltnis)

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryBP-1363.Bartley and Schwede, 1989He, 30. C @ 2. min, 2. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tend: 200. C
CapillaryBP-1380.Bartley, 1988He, 2. K/min; Column length: 50. m; Tstart: -100. C; Tend: 200. C
CapillaryOV-101363.Morales and Duque, 1987He, 2. K/min; Column length: 25. m; Column diameter: 0.31 mm; Tstart: 60. C; Tend: 200. C
CapillaryOV-101389.Ohnishi and Shibamoto, 19842. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-101363.Shibamoto, Kamiya, et al., 1981N2, 1. K/min; Column length: 80. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-101363.Shibamoto, Kamiya, et al., 1981N2, 1. K/min; Column length: 80. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-101358.Yamaguchi and Shibamoto, 1981N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-101363.Yamaguchi and Shibamoto, 1981N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax110.718.8Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax50.715.8Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax70.716.6Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
CapillaryHP-Innowax90.717.8Héberger and Görgényi, 199930. m/0.32 mm/0.5 «mu»m
PackedCarbowax 20M75.723.Goebel, 1982N2, Kieselgur (60-100 mesh); Column length: 2. m

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax714.Umano, Hagi, et al., 1994He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryCarbowax 20M690.Nishimura, Yamaguchi, et al., 19892. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C
CapillaryDB-Wax744.Umano, Shoji, et al., 1986N2, 60. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C
PackedPEG-20M690.Galt and MacLeod, 1984N2, Celite, 70. C @ 9. min, 10. K/min; Column length: 5.5 m; Tend: 175. C
CapillaryCarbowax 20M689.Shibamoto, Kamiya, et al., 1981N2, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M690.Shibamoto, Kamiya, et al., 1981N2, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M690.Yamaguchi and Shibamoto, 1981N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M692.Yamaguchi and Shibamoto, 1981N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C

Kovats' RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
PackedCarbowax 20M681.Kevei and Kozma, 1976Chromosorb; Program: not specified

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCP Sil 5 CB381.Pino, Marbot, et al., 200230. m/0.25 mm/0.25 «mu»m, H2, 60. C @ 10. min, 2. K/min, 280. C @ 40. min
CapillaryCP Sil 5 CB381.Pino, Marbot, et al., 2002, 250. m/0.32 mm/0.4 «mu»m, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
CapillaryCP Sil 5 CB381.Pino and Marbot, 200150. m/0.32 mm/0.4 «mu»m, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
CapillaryCP Sil 5 CB381.Pino, Marbot, et al., 200150. m/0.32 mm/0.4 «mu»m, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min
CapillaryDB-1359.Bartelt, 199730. m/0.32 mm/5. «mu»m, He, 35. C @ 1. min, 10. K/min; Tend: 270. C
CapillaryHP-101418.Chung, Eiserich, et al., 1993N2, 3. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 200. C

Van Den Dool and Kratz RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax714.Mahattanatawee K., Perez-Cacho P.R., et al., 200730. m/0.32 mm/0.5 «mu»m, He, 7. K/min, 240. C @ 5. min; Tstart: 40. C
CapillaryHP-Innowax689.Quijano, Linares, et al., 200760. m/0.25 mm/0.25 «mu»m, He, 50. C @ 4. min, 4. K/min, 220. C @ 10. min
CapillaryDB-Wax692.Gurbuz O., Rouseff J.M., et al., 200660. m/0.25 mm/0.25 «mu»m, He, 7. K/min, 265. C @ 5. min; Tstart: 40. C
CapillaryDB-Wax715.Malliaa, Fernandez-Garcia, et al., 200560. m/0.32 mm/1. «mu»m, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min
CapillaryDB-Wax677.Rega, Fournier, et al., 200430. m/0.32 mm/0.5 «mu»m, He, 40. C @ 5. min, 5. K/min; Tend: 240. C
CapillaryAT-Wax724.Pino, Almora, et al., 200360. m/0.32 mm/0.25 «mu»m, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min
CapillaryDB-Wax677.Rega, Fournier, et al., 200330. m/0.32 mm/0.5 «mu»m, 35. C @ 5. min, 5. K/min, 240. C @ 5. min
CapillaryZB-Wax694.Brunton, Cronin, et al., 200260. m/0.32 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 220. C
CapillaryAT-Wax669.Pino, Marbot, et al., 2002, 260. m/0.32 mm/0.25 «mu»m, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min
CapillaryDB-Wax677.Wu and Cadwallader, 200230. m/0.53 mm/1. «mu»m, He, 40. C @ 5. min, 10. K/min, 200. C @ 30. min
CapillaryDB-Wax655.Lee, Suriyaphan, et al., 200160. m/0.25 mm/0.25 «mu»m, He, 2. K/min; Tstart: 40. C; Tend: 200. C
CapillaryCP-Wax 52CB668.Liu, Yang, et al., 2001H2, 2. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 200. C
CapillaryAT-Wax669.Pino and Marbot, 200160. m/0.32 mm/0.25 «mu»m, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min
CapillaryAT-Wax669.Pino, Marbot, et al., 200160. m/0.32 mm/0.25 «mu»m, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min
CapillaryFFAP709.Ott, Fay, et al., 199730. m/0.25 mm/0.25 «mu»m, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min
CapillaryDB-Wax710.Ott, Fay, et al., 199760. m/0.53 mm/1. «mu»m, He, 20. C @ 5. min, 4. K/min, 200. C @ 10. min
CapillaryDB-Wax716.Ott, Fay, et al., 199760. m/0.53 mm/1. «mu»m, He, 20. C @ 5. min, 4. K/min, 200. C @ 10. min
CapillaryDB-Wax716.Ott, Fay, et al., 199760. m/0.53 mm/1. «mu»m, He, 20. C @ 5. min, 4. K/min, 200. C @ 10. min
CapillaryDB-Wax686.Shimoda, Peralta, et al., 199660. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 50. C; Tend: 230. C
CapillaryHP-20M714.Chung, Eiserich, et al., 1993He, 3. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 190. C
CapillaryHP-FFAP718.Chung, Eiserich, et al., 1993He, 3. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 210. C
CapillaryCP-Wax 52CB700.Yu, Wu, et al., 199350. m/0.32 mm/0.25 «mu»m, H2, 40. C @ 10. min, 1.5 K/min, 200. C @ 60. min

Van Den Dool and Kratz RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryFFAP700.Ranau, Kleeberg, et al., 200560. m/0.25 mm/0.5 «mu»m, He; Program: 50C(3min) => 3C/min => 100C => 10C/min => 220C(13.5min)
CapillaryFFAP700.Ranau and Steinhart, 200560. m/0.25 mm/0.5 «mu»m, He; Program: 50C(3min) => 3C/min => 100C => 10C/min => 220C (13.5min)
CapillaryFFAP700.Ranau and Steinhart, 200560. m/0.25 mm/0.5 «mu»m, He; Program: 50C(3min) => 3C/min => 100C => 10C/min => 220C (13.5min)
CapillaryDB-Wax727.Klesk and Qian, 200330. m/0.25 mm/0.5 «mu»m, He; Program: 40C(2min) => 2C/min => 100C => 10C/min => 230C (5min)

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-160.360.Amboni, Junkes, et al., 2002 
PackedSynachrom150.356.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedSynachrom150.365.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
PackedSE-30372.MHA, 9999Nitrogen, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m; Tstart: 100. C; Tend: 300. C
CapillaryVF-5 MS412.Leffingwell and Alford, 201160. m/0.32 mm/0.25 «mu»m, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryVF-5 MS412.Leffingwell and Alford, 201160. m/0.32 mm/0.25 «mu»m, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C
CapillaryOV-101360.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-1400.Buttery, Ling, et al., 199730. C @ 25. min, 4. K/min, 200. C @ 20. min; Column length: 60. m; Column diameter: 0.25 mm
CapillaryBP-1363.MacLeod, MacLeod, et al., 1988Hydrogen, 70. C @ 5. min, 3. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tend: 180. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySLB-5MS381.Risticevic, Carasek, et al., 200810. m/0.18 mm/0.18 «mu»m, Helium; Program: not specified
CapillaryNonpolar427.Staples and Zeiger, 2008Program: not specified
CapillaryMethyl Silicone372.Blunden, Aneja, et al., 200560. m/0.32 mm/1.0 «mu»m, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
CapillaryHP-1360.Junkes, Amboni, et al., 2004Program: not specified
CapillarySE-30373.Vinogradov, 2004Program: not specified
CapillarySPB-1352.Flanagan, Streete, et al., 199760. m/0.53 mm/5. «mu»m, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryDB-1342.Schuberth, 199430. m/0.25 mm/1. «mu»m, He; Program: 40C (4min) => 10C/min => 200C => 50C/min => 250C
CapillarySPB-1352.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1372.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 «mu»m, Helium; Program: not specified
CapillaryCP Sil 8 CB404.Weller and Wolf, 198940. m/0.25 mm/0.25 «mu»m, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C
CapillaryDB-1400.Takeoka, Flath, et al., 198830. m/0.25 mm/0.25 «mu»m, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C
CapillaryOV-101363.Morales and Duque, 1987He; Column length: 25. m; Column diameter: 0.31 mm; Program: not specified
CapillaryOV-101363.Shibamoto, 1987Program: not specified
CapillarySF96+Igepal410.Flath, Altieri, et al., 1984Column length: 152. m; Column diameter: 0.76 mm; Program: 25C(1min) => 5C/min => 50C (4min) => 1.25C/min => 180C
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.363.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1372.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M100.695.Yabumoto, Jennings, et al., 1977 

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-Innowax714.Feng, Zhuang, et al., 201160. m/0.25 mm/0.25 «mu»m, Helium, 60. C @ 1. min, 3. K/min, 220. C @ 5. min
CapillaryZB-Wax712.Marin, Pozrl, et al., 200860. m/0.32 mm/0.50 «mu»m, Helium, 40. C @ 5. min, 4. K/min, 220. C @ 5. min
CapillaryDB-Wax713.Xu, Fan, et al., 200730. m/0.25 mm/0.25 «mu»m, He, 40. C @ 2. min, 4. K/min, 230. C @ 5. min
CapillaryDB-Wax713.Fan and Qian, 200530. m/0.32 mm/0.25 «mu»m, N2, 40. C @ 2. min, 4. K/min, 230. C @ 5. min
CapillaryDB-Wax690.Rizzolo, Cambiaghi, et al., 200560. m/0.53 mm/1. «mu»m, 50. C @ 10. min, 3. K/min; Tend: 180. C
CapillarySupelcowax-10712.Rochat and Chaintreau, 200560. m/0.53 mm/1. «mu»m, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
CapillarySupelcowax-10728.Rochat and Chaintreau, 200560. m/0.53 mm/1. «mu»m, He, 40. C @ 2. min, 4. K/min, 240. C @ 20. min
CapillaryDB-Wax703.Chida, Sone, et al., 200460. m/0.25 mm/0.5 «mu»m, 35. C @ 5. min, 4. K/min, 240. C @ 10. min
CapillaryTC-Wax718.Ishikawa, Ito, et al., 200460. m/0.25 mm/0.5 «mu»m, He, 40. C @ 8. min, 3. K/min; Tend: 230. C
CapillaryDB-Wax677.Fu, Yoon, et al., 200230. m/0.25 mm/0.25 «mu»m, He, 40. C @ 5. min, 8. K/min, 250. C @ 5. min
CapillarySupelcowax-10700.Girard and Durance, 200060. m/0.25 mm/0.25 «mu»m, He, 35. C @ 10. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax750.Kotseridis and Baumes, 200030. m/0.32 mm/0.5 «mu»m, H2, 60. C @ 3. min, 3. K/min, 245. C @ 20. min
CapillaryDB-Wax701.Tamura, Boonbumrung, et al., 2000Nitrogen, 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryDB-Wax704.Schlüter, Steinhart, et al., 199960. m/0.32 mm/0.25 «mu»m, He, 34. C @ 3. min, 5. K/min, 200. C @ 10. min
CapillaryDB-Wax690.Umano, Nakahara, et al., 199960. m/0.25 mm/0.25 «mu»m, He, 40. C @ 2. min, 2. K/min; Tend: 200. C
CapillarySupelcowax-10703.Campeanu, Burcea, et al., 199860. m/0.32 mm/0.5 «mu»m, H2, 35. C @ 5. min, 5. K/min, 250. C @ 20. min
CapillaryDB-Wax714.Umano, Hagi, et al., 1995He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C
CapillaryFFAP680.Vernin, Metzger, et al., 1988He, 60. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tend: 240. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M732.Lee, Chong, et al., 2012Program: not specified
CapillaryDB-Wax700.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryDB-Wax715.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryDB-Wax735.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryHP-Innowax724.Feng, Zhuang, et al., 201160. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillarySOLGel-Wax727.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 «mu»m, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
CapillarySOLGel-Wax727.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryDB-Wax659.Miyazaki, Plotto, et al., 201160. m/0.25 mm/0.50 «mu»m, Helium; Program: 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min)
CapillaryHP-Innowax707.Xiao, Dai, et al., 201160. m/0.25 mm/0.25 «mu»m, Helium; Program: 40 0C (2 min) 3 0C/min -> 150 0C 5 0C/min -> 220 0C (5 min)
CapillaryDB-Wax Etr692.Loskos, Hernandez-Orte, et al., 200760. m/0.25 mm/0.5 «mu»m, He; Program: 40C(3min) => 10C/min => 90C => 2C/min => 230C (37min)
CapillaryHP-Innowax702.Viegas and Bassoli, 200760. m/0.32 mm/0.25 «mu»m, Helium; Program: 40 0C (5 min) 4 0C/min -> 60 0C (5 min) 8 0C/min -> 250 0C (3 min)
CapillaryHP-Innowax690.Viegas and Bassoli, 200760. m/0.32 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryInnowax716.Junkes, Amboni, et al., 2004Program: not specified
CapillaryDB-Wax702.Kim. J.H., Ahn, et al., 200460. m/0.25 mm/0.25 «mu»m, Helium; Program: 60 0C (3 min) 2 0C/min -> 150 0C 4 0C/min -> 200 0C
CapillaryCarbowax 20M690.Vinogradov, 2004Program: not specified
CapillarySupelcowax-10748.Forney and Jordan, 199860. m/0.53 mm/1. «mu»m, He; Program: 40C (2min) => 16C/min => 120C => 15C/min => 240C(3min)
CapillaryCarbowax 20M690.Shibamoto, 1987Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.690.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.723.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M695.Ramsey and Flanagan, 1982Program: not specified

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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, 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]

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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]

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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]

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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]

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Stephenson and Malanowski, 1987
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Coles and Popper, 1950
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Coleman and DeVries, 1949
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Bartmess, Scott, et al., 1979
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Holmes and Lossing, 1982
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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]

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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]

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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]

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Busfield, W.K.; Lee, R.M.; Merifold, D., Gas phase equilibrium between acetaldehyde and paraldehyde, thermodynamic values for the trimerisation of acetaldehyde and the polymerisability of paraldehyde, J. Chem. Soc. Faraday Trans. 1, 1973, 69, 936-940. [all data]

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Notes

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