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Ethyl Acetate

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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, Ion clustering data, IR Spectrum, 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
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-106.46 ± 0.20kcal/molCmWiberg, Crocker, et al., 1991ALS
Deltafgas-106.3 ± 0.1kcal/molCmWiberg and Waldron, 1991Heat of hydrolysis; ALS
Deltafgas-106.1kcal/molN/AFenwick, Harrop, et al., 1978Value computed using «DELTA»fHliquid° value of -478.8±0.7 kj/mol from Fenwick, Harrop, et al., 1978 and «DELTA»vapH° value of 35.1 kj/mol from Wiberg and Waldron, 1991.; DRB
Deltafgas-106.8kcal/molN/AButwill and Rockenfeller, 1970Value computed using «DELTA»fHliquid° value of -482.0±4.0 kj/mol from Butwill and Rockenfeller, 1970 and «DELTA»vapH° value of 35.1 kj/mol from Wiberg and Waldron, 1991.; DRB
Quantity Value Units Method Reference Comment
gas86.699cal/mol*KN/AStull D.R., 1969The value of 377.02 J/mol*K was determined from equilibrium study [ Vvedenskii A.A., 1949]. The S(298.15 K)=365.6 J/mol*K was calculated from data for related compounds by difference method [ Dorofeeva O.V., 1997]. Please also see Parks G.S., 1933.; GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
30.072360.Connett J.E., 1976GT
31.324380.
32.557400.
34.130425.
35.724450.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
27.161298.15Stull D.R., 1969Selected values were based on extrapolation of heat capacity data [ Bennewitz K., 1938, Jatkar S.K.K., 1939] to high temperatures.; GT
27.239300.
32.839400.
38.700500.
43.650600.
47.689700.
51.011800.
53.750900.
56.0491000.

Condensed phase thermochemistry data

Go To: Top, Gas 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), 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
Deltafliquid-114.86 ± 0.19kcal/molCmWiberg, Crocker, et al., 1991ALS
Deltafliquid-114.69 ± 0.11kcal/molCmWiberg and Waldron, 1991Heat of hydrolysis; ALS
Deltafliquid-114.44 ± 0.17kcal/molCcbFenwick, Harrop, et al., 1978ALS
Deltafliquid-115.20 ± 0.95kcal/molCcbButwill and Rockenfeller, 1970ALS
Quantity Value Units Method Reference Comment
Deltacliquid-535.02 ± 0.11kcal/molCcbFenwick, Harrop, et al., 1978Corresponding «DELTA»fliquid = -114.44 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-534.27 ± 0.94kcal/molCcbButwill and Rockenfeller, 1970Corresponding «DELTA»fliquid = -115.19 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-539.1kcal/molCcbRoth and Muller, 1929Corresponding «DELTA»fliquid = -110.4 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-536.9kcal/molCcbGuinchant, 1918Corresponding «DELTA»fliquid = -112.6 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid62.00cal/mol*KN/AParks, Huffman, et al., 1933Extrapolation below 90 K, 62.80 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
40.378298.15Pintos, Bravo, et al., 1988DH
40.772298.32Zabransky, Hynek, et al., 1987T = 294 to 340 K. Unsmoothed experimental datum.; DH
40.464298.15Jimenez, Romani, et al., 1986DH
40.406298.15Baluja, Bravo, et al., 1985DH
40.54298.15Costas and Patterson, 1985T = 283.15, 298.15, 313.15 K.; DH
40.54298.15Costas and Patterson, 1985, 2DH
40.01298.15Fuchs, 1979DH
40.51298.1Roux, Perron, et al., 1978T = 283 to 313 K.; DH
40.349303.61Zhdanov, 1945T = 5 to 46°C. Value is unsmoothed experimental datum.; DH
37.69290.Kurnakov and Voskresenskaya, 1936DH
40.440293.6Parks, Huffman, et al., 1933T = 92 to 294 K. Value is unsmoothed experimental datum.; 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, Ion clustering data, IR Spectrum, 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
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
Tboil350.2 ± 0.2KAVGN/AAverage of 59 out of 73 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus190. ± 1.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple189.3KN/AWilhoit, Chao, et al., 1985Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple189.3KN/AParks, Huffman, et al., 1933, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc530. ± 20.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Pc38.31atmN/AAmbrose, Ellender, et al., 1981Uncertainty assigned by TRC = 0.0382 atm; Visual; TRC
Pc37.80atmN/AYoung, 1910Uncertainty assigned by TRC = 0.8000 atm; TRC
Pc38.013atmN/AYoung and Thomas, 1893Uncertainty assigned by TRC = 0.39 atm; TRC
Pc39.65atmN/ANadezhdin, 1887Uncertainty assigned by TRC = 2.0000 atm; TRC
Pc42.24atmN/ASajots, 1879Uncertainty assigned by TRC = 4.000 atm; TRC
Quantity Value Units Method Reference Comment
rhoc3.492mol/lN/AYoung, 1910Uncertainty assigned by TRC = 0.06 mol/l; TRC
rhoc3.497mol/lN/AYoung and Thomas, 1893Uncertainty assigned by TRC = 0.05 mol/l; TRC
rhoc3.397mol/lN/ANadezhdin, 1887Uncertainty assigned by TRC = 0.06 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap8.3 ± 0.4kcal/molAVGN/AAverage of 9 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.634350.3N/AMajer and Svoboda, 1985 
8.15315.N/AHernández and Ortega, 1997Based on data from 300. - 390. K.; AC
8.53303.AStephenson and Malanowski, 1987Based on data from 288. - 351. K. See also Polák and Mertl, 1965 and Dykyj, 1971.; AC
8.77286.N/AAmbrose, Ellender, et al., 1981, 2Based on data from 271. - 373. K. See also Boublik, Fried, et al., 1984.; AC
8.27 ± 0.02313.CSvoboda, Uchytilová, et al., 1980AC
7.50 ± 0.02343.CSvoboda, Uchytilová, et al., 1980AC
8.08 ± 0.02326.CSvoboda, Veselý, et al., 1977AC
7.98 ± 0.02331.CSvoboda, Veselý, et al., 1977AC
7.74 ± 0.02344.CSvoboda, Veselý, et al., 1977AC
7.62 ± 0.02351.CSvoboda, Veselý, et al., 1977AC
7.41 ± 0.02363.CSvoboda, Veselý, et al., 1977AC
8.13320.N/AConnett, Counsell, et al., 1976AC
7.62350.N/AConnett, Counsell, et al., 1976AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
298. - 363.12.970.2982523.2Majer and Svoboda, 1985 

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
288.73 - 348.984.222381245.702-55.189Polák and Mertl, 1965Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.505189.3Acree, 1991AC
2.5050189.3Parks, Huffman, et al., 1933DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
13.21189.3Parks, Huffman, et al., 1933DH

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), 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

C3H9Si+ + Ethyl Acetate = (C3H9Si+ bullet Ethyl Acetate)

By formula: C3H9Si+ + C4H8O2 = (C3H9Si+ bullet C4H8O2)

Quantity Value Units Method Reference Comment
Deltar48.7kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar31.4cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
34.0468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated; M

C3H9Sn+ + Ethyl Acetate = (C3H9Sn+ bullet Ethyl Acetate)

By formula: C3H9Sn+ + C4H8O2 = (C3H9Sn+ bullet C4H8O2)

Quantity Value Units Method Reference Comment
Deltar40.2kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar33.cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
22.9525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C4H7O2- + Hydrogen cation = Ethyl Acetate

By formula: C4H7O2- + H+ = C4H8O2

Quantity Value Units Method Reference Comment
Deltar371.7 ± 4.1kcal/molG+TSHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B
Deltar368.9 ± 1.2kcal/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Deltar365.0 ± 4.0kcal/molIMREHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B

C4H9O2+ + Ethyl Acetate = (C4H9O2+ bullet Ethyl Acetate)

By formula: C4H9O2+ + C4H8O2 = (C4H9O2+ bullet C4H8O2)

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

Quantity Value Units Method Reference Comment
Deltar29.2kcal/molPHPMSSzulejko and McMahon, 1991gas phase; M
Quantity Value Units Method Reference Comment
Deltar34.6cal/mol*KPHPMSSzulejko and McMahon, 1991gas phase; M

Nitric oxide anion + Ethyl Acetate = (Nitric oxide anion bullet Ethyl Acetate)

By formula: NO- + C4H8O2 = (NO- bullet C4H8O2)

Quantity Value Units Method Reference Comment
Deltar41.5kcal/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

Acetic acid ethenyl ester + Hydrogen = Ethyl Acetate

By formula: C4H6O2 + H2 = C4H8O2

Quantity Value Units Method Reference Comment
Deltar-30.9 ± 1.1kcal/molChydVilcu and Perisanu, 1980liquid phase; ALS
Deltar-31.12 ± 0.06kcal/molChydDolliver, Gresham, et al., 1938gas phase; At 355 °K; ALS

Acetylimidazole diethyl acetal + Water = Ethyl Acetate + 1H-Imidazole + Ethanol

By formula: C9H16N2O2 + H2O = C4H8O2 + C3H4N2 + C2H6O

Quantity Value Units Method Reference Comment
Deltar-10.68 ± 0.16kcal/molCmGuthrie and Pike, 1987liquid phase; Heat of hydrolysis; ALS

Ethyl Acetate + Water = Ethanol + Acetic acid

By formula: C4H8O2 + H2O = C2H6O + C2H4O2

Quantity Value Units Method Reference Comment
Deltar0.89 ± 0.04kcal/molCmWadso, 1958liquid phase; Heat of hydrolysis; ALS

Ethanol + Acetic acid = Ethyl Acetate + Water

By formula: C2H6O + C2H4O2 = C4H8O2 + H2O

Quantity Value Units Method Reference Comment
Deltar3.97 ± 0.08kcal/molEqkHalford and Brundage, 1942gas phase; At 313 K; ALS

Hydrogen + Ethyl Acetate = 2Ethanol

By formula: H2 + C4H8O2 = 2C2H6O

Quantity Value Units Method Reference Comment
Deltar-17.92 ± 0.13kcal/molCmWiberg, Crocker, et al., 1991liquid phase; ALS

Ketene + Ethanol = Ethyl Acetate

By formula: C2H2O + C2H6O = C4H8O2

Quantity Value Units Method Reference Comment
Deltar-36.44kcal/molCmRice and Greenberg, 1934gas phase; ALS

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), 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
8.9 QN/ASeveral references are given in the list of Henry's law constants but not assigned to specific species.
6.4 XN/A 
4.75700.XN/A 
5.95300.MN/A 
7.6 MN/A 

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), 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
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
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 C4H8O2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.01 ± 0.05eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)199.7kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity192.3kcal/molN/AHunter and Lias, 1998HL

Gas basicity at 298K

Gas basicity (review) (kcal/mol) Reference Comment
191.2 ± 0.05Decouzon, Gal, et al., 1996T = 338K; MM

Ionization energy determinations

IE (eV) Method Reference Comment
10.01 ± 0.05PIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982LBLHLM
10.0 ± 0.1CEMSJalonen, Tedder, et al., 1980LLK
10.16EIHolmes and Lossing, 1980LLK
9.90 ± 0.05PEBenoit, Harrison, et al., 1977LLK
10.24PESweigart and Turner, 1972LLK
10.11 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
10.09 ± 0.02PIWatanabe, 1957RDSH
10.45PEJones, Modelli, et al., 1994Vertical value; LL
9.90PEBenoit and Harrison, 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+13.94 ± 0.08?EIBrion and Dunning, 1963RDSH
C2H3+15.32 ± 0.20?EIFriedland and Strakna, 1956RDSH
C2H3O+11.0 ± 0.15C2H5OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C2H3O+11.7 ± 0.3C2H5OCEMSJalonen, Tedder, et al., 1980LLK
C2H3O+11.75 ± 0.07C2H5OEIBrion and Dunning, 1963RDSH
C2H3O2+11.74C2H5EIHolmes, Lossing, et al., 1991LL
C2H4O2+11.2 ± 0.1C2H4EIGodbole and Kebarle, 1962RDSH
C2H5+11.3 ± 0.1C2H3O2PIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C2H5+11.7 ± 0.3CH3COOCEMSJalonen, Tedder, et al., 1980LLK
C2H5+12.1?EITsuda and Hamill, 1966RDSH
C2H5O+10.7 ± 0.1C2H3OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C2H5O+10.7 ± 0.2CH3COCEMSJalonen, Tedder, et al., 1980LLK
C2H5O+10.8 ± 0.1CH3COEIMunson and Franklin, 1964RDSH
C2H5O2+10.62 ± 0.05C2H3EIHolmes and Lossing, 1984LBLHLM
C2H5O2+10.67 ± 0.08C2H3PIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C2H5O2+11.0 ± 0.1C2H3CEMSJalonen, Tedder, et al., 1980LLK
C2H5O2+10.6 ± 0.1C2H3EIBenoit, Harrison, et al., 1977LLK
C2H5O2+10.8 ± 0.1?EIHarrison and Jones, 1965RDSH
C3H5O2+10.6 ± 0.1CH3PIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C3H5O2+11.0 ± 0.1CH3EIGodbole and Kebarle, 1962RDSH
C4H6O+10.3 ± 0.1H2OPIPECOFraser-Monteiro, Fraser-Monteiro, et al., 1982T = 298K; LBLHLM
C4H6O+10.32 ± 0.05H2OEIHolmes, Burgers, et al., 1981LLK
C4H6O+10.45H2OEIBernecker and Long, 1961RDSH

De-protonation reactions

C4H7O2- + Hydrogen cation = Ethyl Acetate

By formula: C4H7O2- + H+ = C4H8O2

Quantity Value Units Method Reference Comment
Deltar371.7 ± 4.1kcal/molG+TSHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B
Deltar368.9 ± 1.2kcal/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Deltar365.0 ± 4.0kcal/molIMREHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B

Ion clustering data

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), 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: 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

C3H9Si+ + Ethyl Acetate = (C3H9Si+ bullet Ethyl Acetate)

By formula: C3H9Si+ + C4H8O2 = (C3H9Si+ bullet C4H8O2)

Quantity Value Units Method Reference Comment
Deltar48.7kcal/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar31.4cal/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
34.0468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)H2O, Entropy change calculated or estimated

C3H9Sn+ + Ethyl Acetate = (C3H9Sn+ bullet Ethyl Acetate)

By formula: C3H9Sn+ + C4H8O2 = (C3H9Sn+ bullet C4H8O2)

Quantity Value Units Method Reference Comment
Deltar40.2kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar33.cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
22.9525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated

C4H9O2+ + Ethyl Acetate = (C4H9O2+ bullet Ethyl Acetate)

By formula: C4H9O2+ + C4H8O2 = (C4H9O2+ bullet C4H8O2)

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

Quantity Value Units Method Reference Comment
Deltar29.2kcal/molPHPMSSzulejko and McMahon, 1991gas phase
Quantity Value Units Method Reference Comment
Deltar34.6cal/mol*KPHPMSSzulejko and McMahon, 1991gas phase

Nitric oxide anion + Ethyl Acetate = (Nitric oxide anion bullet Ethyl Acetate)

By formula: NO- + C4H8O2 = (NO- bullet C4H8O2)

Quantity Value Units Method Reference Comment
Deltar41.5kcal/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978

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, Ion clustering data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty


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, 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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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), 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]

Wiberg and Waldron, 1991
Wiberg, K.B.; Waldron, R.F., Lactones. 2. Enthalpies of hydrolysis, reduction, and formation of the C4-C13 monocyclic lactones. strain energies and conformations, J. Am. Chem. Soc., 1991, 113, 7697-7705. [all data]

Fenwick, Harrop, et al., 1978
Fenwick, J.O.; Harrop, D.; Head, A.J., Thermodynamic properties of organic oxygen compounds. 46. Enthalpies of formation of ethyl acetate and 1-hexanoix acid, J. Chem. Thermodyn., 1978, 10, 687-690. [all data]

Butwill and Rockenfeller, 1970
Butwill, M.E.; Rockenfeller, J.D., Heats of combustion and formation of ethyl acetate and isopropyl acetate, Thermochim. Acta, 1970, 1, 289-295. [all data]

Stull D.R., 1969
Stull D.R., Jr., The Chemical Thermodynamics of Organic Compounds. Wiley, New York, 1969. [all data]

Vvedenskii A.A., 1949
Vvedenskii A.A., Thermodynamics of the dehydrogenation reactions of alcohols. The equilibrium 2 C2H5OH = CH3COOC2H5 + 2 H2, Zh. Obshch. Khim., 1949, 19, 1094-1100. [all data]

Dorofeeva O.V., 1997
Dorofeeva O.V., Unpublished results. Thermocenter of Russian Academy of Science, Moscow, 1997. [all data]

Parks G.S., 1933
Parks G.S., Thermal data on organic compounds. XI. The heat capacities, entropies and free energies of ten compounds containing oxygen or nitrogen, J. Am. Chem. Soc., 1933, 55, 2733-2740. [all data]

Connett J.E., 1976
Connett J.E., Thermodynamic properties of organic oxygen compounds. XLIV. Vapor heat capacities and enthalpies of vaporization of methyl acetate, ethyl acetate, and propyl acetate, J. Chem. Thermodyn., 1976, 8, 1199-1203. [all data]

Bennewitz K., 1938
Bennewitz K., Molar heats of vapor organic compounds, Z. Phys. Chem. (Leipzig), 1938, B39, 126-144. [all data]

Jatkar S.K.K., 1939
Jatkar S.K.K., Supersonic velocity in gases and vapors. VI. Specific heats of the vapors of alcohols and ethyl acetate, J. Indian Inst. Sci., 1939, A22, 39-58. [all data]

Roth and Muller, 1929
Roth, W.A.; Muller, Fr., Die Zersetzungswarme der Stickstoffwasserstoffsaure, Ber., 1929, 62, 1188-1194. [all data]

Guinchant, 1918
Guinchant, M.J., Etude sur la fonction acide dans les derives metheniques et methiniques, Ann. Chem., 1918, 10, 30-84. [all data]

Parks, Huffman, et al., 1933
Parks, G.S.; Huffman, H.M.; Barmore, M., Thermal data on organic compounds. XI. The heat capacities, entropies and free energies of ten compounds containing oxygen or nitrogen. J. Am. Chem. Soc., 1933, 55, 2733-2740. [all data]

Pintos, Bravo, et al., 1988
Pintos, M.; Bravo, R.; Baluja, M.C.; Paz Andrade, M.I.; Roux-Desgranges, G.; Grolier, J.-P.E., Can. J. Chem., 1988, 1179. [all data]

Zabransky, Hynek, et al., 1987
Zabransky, M.; Hynek, V.; Finkeova-Hastabova, J.; Vesely, F., Heat capacities of six liquid esters as a function of temperature, Coll. Czech. Chem. Comm., 1987, 52, 251-256. [all data]

Jimenez, Romani, et al., 1986
Jimenez, E.; Romani, L.; Paz Andrade, M.I.; Roux-Desgranges, G.; Grolier, J.-P.E., Molar excess heat capacities and volumes for mixtures of alkanoates with cyclohexane at 25°C, J. Solution Chem., 1986, 15(11), 879-890. [all data]

Baluja, Bravo, et al., 1985
Baluja, M.C.; Bravo, R.; Pintos, M.; Paz Andrade, M.I.; Roux-Desgranges, G.; Grolier, J.-P.E., Unusual dependence on concentration of the excess heat capacities of ester solutions in alkanes, Calorim. Anal. Therm., 1985, 16, 138-144. [all data]

Costas and Patterson, 1985
Costas, M.; Patterson, D., Heat capacities of water + organic-solvent mixtures, J. Chem. Soc., Faraday Trans. 1, 1985, 81, 2381-2398. [all data]

Costas and Patterson, 1985, 2
Costas, M.; Patterson, D., Self-association of alcohols in inert solvents, J. Chem. Soc., Faraday Trans. 1, 1985, 81, 635-654. [all data]

Fuchs, 1979
Fuchs, R., Heat capacities of some liquid aliphatic, alicyclic, and aromatic esters at 298.15 K, J. Chem. Thermodyn., 1979, 11, 959-961. [all data]

Roux, Perron, et al., 1978
Roux, G.; Perron, G.; Desnoyers, J.E., The heat capacities and volumes of some low molecular weight amides, ketones, esters, and ethers in water over the whole solubility range, Can. J. Chem., 1978, 56, 2808-2814. [all data]

Zhdanov, 1945
Zhdanov, A.K., On the thermal capacity of some pure liquids and azeotropic mixtures, Zhur. Obshch. Khim., 1945, 15, 895-902. [all data]

Kurnakov and Voskresenskaya, 1936
Kurnakov, N.S.; Voskresenskaya, N.K., Calorimetry of liquid binary systems, Izv. Akad. Nauk SSSR, Otdel. Mat. i Estestv. Nauk. Ser. Khim, 1936, 1936, 439-461. [all data]

Wilhoit, Chao, et al., 1985
Wilhoit, R.C.; Chao, J.; Hall, K.R., Thermodynamic Properties of Key Organic Compounds in the Carbon Range C1 to C4. Part 1. Properties of Condensed Phases, J. Phys. Chem. Ref. Data, 1985, 14, 1. [all data]

Parks, Huffman, et al., 1933, 2
Parks, G.S.; Huffman, H.M.; Barmore, M., Thermal Data on Organic Compounds. XI. The Heat Capacities, Entropies and Free Energies of Ten Compounds Containing Oxygen or Nitrogen, J. Am. Chem. Soc., 1933, 55, 7, 2733, https://doi.org/10.1021/ja01334a016 . [all data]

Ambrose, Ellender, et al., 1981
Ambrose, D.; Ellender, J.H.; Gundry, H.A.; Lee, D.A.; Townsend, R., Thermodynamic properties of organic oxygen compounds. LI. The vapour pressures of some esters and fatty acids, J. Chem. Thermodyn., 1981, 13, 795. [all data]

Young, 1910
Young, S., The Internal Heat of Vaporization constants of thirty pure substances, Sci. Proc. R. Dublin Soc., 1910, 12, 374. [all data]

Young and Thomas, 1893
Young, S.; Thomas, G.L., The vapour pressures, molecular volumes, and critical constants of ten of the lower esters, J. Chem. Soc., 1893, 63, 1191. [all data]

Nadezhdin, 1887
Nadezhdin, A., Rep. Phys., 1887, 23, 708. [all data]

Sajots, 1879
Sajots, W., Vapor Pressures of Saturated Vapors at High Temperatures., Beibl. Ann. Phys., 1879, 3, 741-3. [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]

Hernández and Ortega, 1997
Hernández, Pablo; Ortega, Juan, Vapor-Liquid Equilibria and Densities for Ethyl Esters (Ethanoate to Butanoate) and Alkan-2-ol (C 3 -C 4 ) at 101.32 kPa, J. Chem. Eng. Data, 1997, 42, 6, 1090-1100, https://doi.org/10.1021/je970077b . [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]

Polák and Mertl, 1965
Polák, J.; Mertl, I., Saturated vapour pressure of methyl acetate, ethyl acetate, n-propyl acetate, methyl propionate, and ethyl propionate, Collect. Czech. Chem. Commun., 1965, 30, 10, 3526-3528, https://doi.org/10.1135/cccc19653526 . [all data]

Dykyj, 1971
Dykyj, J., Petrochemia, 1971, 11, 2, 27. [all data]

Ambrose, Ellender, et al., 1981, 2
Ambrose, D.; Ellender, J.H.; Gundry, H.A.; Lee, D.A.; Townsend, R., Thermodynamic properties of organic oxygen compounds LI. The vapour pressures of some esters and fatty acids, The Journal of Chemical Thermodynamics, 1981, 13, 8, 795-802, https://doi.org/10.1016/0021-9614(81)90069-0 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Svoboda, Uchytilová, et al., 1980
Svoboda, Václav; Uchytilová, Vera; Majer, Vladimír; Pick, Jirí, Heats of vaporization of alkyl esters of formic, acetic and propionic acids, Collect. Czech. Chem. Commun., 1980, 45, 12, 3233-3240, https://doi.org/10.1135/cccc19803233 . [all data]

Svoboda, Veselý, et al., 1977
Svoboda, V.; Veselý, F.; Holub, R.; Pick, J., Heats of vaporization of alkyl acetates and propionates, Collect. Czech. Chem. Commun., 1977, 42, 3, 943-951, https://doi.org/10.1135/cccc19770943 . [all data]

Connett, Counsell, et al., 1976
Connett, J.E.; Counsell, J.F.; Lee, D.A., Thermodynamic properties of organic oxygen compounds XLIV. Vapour heat capacities and enthalpies of vaporization of methyl acetate, ethyl acetate, and propyl acetate, The Journal of Chemical Thermodynamics, 1976, 8, 12, 1199-1203, https://doi.org/10.1016/0021-9614(76)90129-4 . [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Wojtyniak and Stone, 1986
Wojtyniak, A.C.M.; Stone, A.J., A High-Pressure Mass Spectrometric Study of the Bonding of Trimethylsilylium to Oxygen and Aromatic Bases, Can. J. Chem., 1986, 74, 59. [all data]

Stone and Splinter, 1984
Stone, J.A.; Splinter, D.E., A high-pressure mass spectrometric study of the binding of (CH3)3Sn+ to lewis bases in the gas phase, Int. J. Mass Spectrom. Ion Processes, 1984, 59, 169. [all data]

Haas, Giblin, et al., 1998
Haas, G.W.; Giblin, D.E.; Gross, M.L., The Mechanism and Thermodynamics of Transesterification of Acetate-Ester Enolates in the Gas Phase, Int. J. Mass Spectrom. Ion Proc., 1998, 172, 1-2, 25, https://doi.org/10.1016/S0168-1176(97)83245-4 . [all data]

Muftakhov, Vasil'ev, et al., 1999
Muftakhov, M.V.; Vasil'ev, Y.V.; Mazunov, V.A., Determination of electron affinity of carbonyl radicals by means of negative ion mass spectrometry, Rapid Commun. Mass Spectrom., 1999, 13, 12, 1104-1108, https://doi.org/10.1002/(SICI)1097-0231(19990630)13:12<1104::AID-RCM619>3.0.CO;2-C . [all data]

Szulejko and McMahon, 1991
Szulejko, J.E.; McMahon, T.B., A Pulsed Electron Beam, Variable Temperature, High Pressure Mass Spectrometric Reevaluation of the Proton Affinity Difference Between 2-Methylpropene and Ammonia, Int. J. Mass Spectrom. Ion Proc., 1991, 109, 279, https://doi.org/10.1016/0168-1176(91)85109-Y . [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]

Vilcu and Perisanu, 1980
Vilcu, R.; Perisanu, S., The ideal gas state enthalpies of formation of some monomers, Rev. Roum. Chim., 1980, 25, 619-624. [all data]

Dolliver, Gresham, et al., 1938
Dolliver, M.A.; Gresham, T.L.; Kistiakowsky, G.B.; Smith, E.A.; Vaughan, W.E., Heats of organic reactions. VI. Heats of hydrogenation of some oxygen-containing compounds, J. Am. Chem. Soc., 1938, 60, 440-450. [all data]

Guthrie and Pike, 1987
Guthrie, J.P.; Pike, D.C., Hydration of acylimidazoles: tetrahedral intermediates in acylimidazole hydrolysis and nucleophilic attack by imidazole on esters. The question of concerted mechanisms for acyl transfers, Can. J. Chem., 1987, 65, 1951-1969. [all data]

Wadso, 1958
Wadso, I., The heats of hydrolysis of some alkyl acetates, Acta Chem. Scand., 1958, 12, 630-633. [all data]

Halford and Brundage, 1942
Halford, J.O.; Brundage, D., The vapor phase esterification equilibrium, J. Am. Chem. Soc., 1942, 64, 36-40. [all data]

Rice and Greenberg, 1934
Rice, F.O.; Greenberg, J., Ketene. III. Heat of formation and heat of reaction with alcohols, J. Am. Chem. Soc., 1934, 38, 2268-2270. [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]

Decouzon, Gal, et al., 1996
Decouzon, M.; Gal, J.E.; Herreros, M.; Marai, P.C.; Murrell, J.; Todd, J.F.J., On the Use of the Kinetic Method for the Determination of Proton Affinities by Fourier-Transfrom Ion Cyclotron Resonance Mass Spectrometry, Rapid. Comm. Mass Spectrom., 1996, 10, 242. [all data]

Fraser-Monteiro, Fraser-Monteiro, et al., 1982
Fraser-Monteiro, L.; Fraser-Monteiro, M.L.; Butler, J.J.; Baer, T., Thermochemistry and dissociation dynamics of state-selected C4H8O2+ ions. 3. Ethyl acetate, J. Phys. Chem., 1982, 86, 752. [all data]

Jalonen, Tedder, et al., 1980
Jalonen, J.; Tedder, J.M.; Nidaud, P.H., Charge-exchange mass spectra of ethyl acetate, methyl proprionate and propyl formate, J. Chem. Soc. Faraday Trans. 2, 1980, 76, 1450. [all data]

Holmes and Lossing, 1980
Holmes, J.L.; Lossing, F.P., Gas-phase heats of formation of keto and enol ions of carbonyl compounds., J. Am. Chem. Soc., 1980, 102, 1591. [all data]

Benoit, Harrison, et al., 1977
Benoit, F.M.; Harrison, A.G.; Lossing, F.P., Hydrogen migrations in mass spectrometry III-Energetics of formation of [R'CO2H2]+ in the mass spectra of R'CO2R, Org. Mass Spectrom., 1977, 12, 78. [all data]

Sweigart and Turner, 1972
Sweigart, D.A.; Turner, D.W., Lone pair orbitals and their interactions studied by photoelectron spectroscopy. I. Carboxylic acids and their derivatives, J. Am. Chem. Soc., 1972, 94, 5592. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

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

Jones, Modelli, et al., 1994
Jones, D.; Modelli, A.; Olivato, P.R.; DalColle, M.; dePalo, M.; Distefano, G., Ab initio and electron spectroscopy study of carbonyl derivatives, J. Chem. Soc. Perkin Trans. 2, 1994, 1994, 1651. [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]

Brion and Dunning, 1963
Brion, C.E.; Dunning, W.J., Electron impact studies of simple carboxylic esters, J. Chem. Soc. Faraday Trans., 1963, 59, 647. [all data]

Friedland and Strakna, 1956
Friedland, S.S.; Strakna, R.E., Appearance potential studies. I, J. Phys. Chem., 1956, 60, 815. [all data]

Holmes, Lossing, et al., 1991
Holmes, J.L.; Lossing, F.P.; Mayer, P.M., Heats of formation of oxygen-containing organic free radicals from appearance energy measurements, J. Am. Chem. Soc., 1991, 113, 9723. [all data]

Godbole and Kebarle, 1962
Godbole, E.W.; Kebarle, P., Ionization and dissociation of deuterated ethyl and isopropyl acetates and ethyl formate under electron impact, J. Chem. Soc. Faraday Trans., 1962, 58, 1897. [all data]

Tsuda and Hamill, 1966
Tsuda, S.; Hamill, W.H., Ionization efficiency measurements by the retarding potential difference method, Advan. Mass Spectrom., 1966, 3, 249. [all data]

Munson and Franklin, 1964
Munson, M.S.B.; Franklin, J.L., Energetics of some gaseous oxygenated organic ions, J. Phys. Chem., 1964, 68, 3191. [all data]

Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P., Heats of formation of organic radicals from appearance energies, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [all data]

Harrison and Jones, 1965
Harrison, A.G.; Jones, E.G., Rearrangement reactions following electron impact on ethyl and isopropyl esters, Can. J. Chem., 1965, 43, 960. [all data]

Holmes, Burgers, et al., 1981
Holmes, J.L.; Burgers, P.C.; Terlouw, J.K., Water elimination from the keto and enol tautomers of ionised ethylacetate, Can. J. Chem., 1981, 59, 1805. [all data]

Bernecker and Long, 1961
Bernecker, R.R.; Long, F., Some organic positive ions and their parent radicals and molecules, J. Phys. Chem., 1961, 65, 1565. [all data]


Notes

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), References