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Acetic acid, methyl ester

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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), Vibrational and/or electronic energy levels, References, Notes

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

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-410.0kJ/molCcrHall and Baldt, 1971ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
55.78100.Chao J., 1986p=1 bar. Recommended Cp(T) values are in close agreement with those calculated by [ Vay P.-M., 1971]. S(T) values calculated by [ Vay P.-M., 1971] are 4.6-4.8 J/mol*K lower than those of [ Chao J., 1986].; GT
63.27150.
70.02200.
81.56273.15
86.03 ± 0.12298.15
86.37300.
105.31400.
123.40500.
139.25600.
152.84700.
164.47800.
174.46900.
183.061000.
190.471100.
196.871200.
202.391300.
207.181400.
211.341500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
92.58335.0Connett J.E., 1976GT
95.46350.0
100.39375.0
105.31400.0
109.98425.0
114.63450.0

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-445.89kJ/molCcrHall and Baldt, 1971ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1583.kJ/molCcbSeno, Tsuchiya, et al., 1975Corresponding «DELTA»fliquid = -455.2 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1592.2 ± 0.67kJ/molCcrHall and Baldt, 1971Corresponding «DELTA»fliquid = -445.85 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
140.2288.58Okamoto, Oguni, et al., 1992T = 13 to 290 K. Unsmoothed experimental datum.; DH
141.34298.15Pintos, Bravo, et al., 1988DH
140.6298.15Costas and Patterson, 1985T = 283.15, 298.15, 313.15 K.; DH
140.56298.15Costas and Patterson, 1985, 2T = 283.15, 298.15, 313.15 K.; DH
123.7297.Hall and Baldt, 1971DH

Phase change 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:
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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil330.0 ± 0.9KAVGN/AAverage of 50 out of 55 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus175.15KN/ATimmermans and Hennaut-Roland, 1955Uncertainty assigned by TRC = 0.3 K; TRC
Tfus175.1KN/ATimmermans, 1911Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Ttriple174.90KN/AOkamoto, Oguni, et al., 1992, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC
Quantity Value Units Method Reference Comment
Tc510. ± 30.KAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Pc47.50barN/AAmbrose, Ellender, et al., 1981Uncertainty assigned by TRC = 0.0474 bar; Visual; TRC
Pc46.94barN/AYoung, 1910Uncertainty assigned by TRC = 0.8106 bar; TRC
Pc46.943barN/AYoung and Thomas, 1893Uncertainty assigned by TRC = 0.40 bar; TRC
Pc48.17barN/ANadezhdin, 1887Uncertainty assigned by TRC = 1.0132 bar; TRC
Pc58.40barN/ASajots, 1879Uncertainty assigned by TRC = 6.0795 bar; TRC
Quantity Value Units Method Reference Comment
rhoc4.394mol/lN/AYoung and Thomas, 1893Uncertainty assigned by TRC = 0.05 mol/l; TRC
rhoc4.32mol/lN/ANadezhdin, 1887Uncertainty assigned by TRC = 0.08 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap33. ± 4.kJ/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
30.32330.1N/AMajer and Svoboda, 1985 
34.1275.AStephenson and Malanowski, 1987Based on data from 260. - 351. K.; AC
33.4289.AStephenson and Malanowski, 1987Based on data from 274. - 329. K. See also Polák and Mertl, 1965 and Dykyj, 1970.; AC
31.8323.DTAMeyer, Awe, et al., 1980Based on data from 308. - 338. K.; AC
29.5 ± 0.1343.CSvoboda, Uchytilová, et al., 1980AC
32.2 ± 0.1304.CSvoboda, Veselý, et al., 1977AC
31.6 ± 0.1313.CSvoboda, Veselý, et al., 1977AC
30.5 ± 0.1328.CSvoboda, Veselý, et al., 1977AC
30.3 ± 0.1331.CSvoboda, Veselý, et al., 1977AC
32.5295.N/AConnett, Counsell, et al., 1976AC
30.2330.N/AConnett, Counsell, et al., 1976AC
34.5296.BGBaldt and Hall, 1971Based on data from 273. - 318. K.; AC

Enthalpy of vaporization

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

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Temperature (K) A (kJ/mol) beta Tc (K) Reference Comment
296. - 343.48.510.2757506.8Majer and Svoboda, 1985 

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
274.91 - 328.994.203641164.426-52.69Polák and Mertl, 1965Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
7.486174.897Okamoto, Oguni, et al., 1992DH
7.49174.9Okamoto, Oguni, et al., 1992AC

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), Vibrational and/or electronic energy levels, References, Notes

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

Data compiled as indicated in comments:
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
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

C3H7O2+ + Acetic acid, methyl ester = (C3H7O2+ bullet Acetic acid, methyl ester)

By formula: C3H7O2+ + C3H6O2 = (C3H7O2+ bullet C3H6O2)

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

Quantity Value Units Method Reference Comment
Deltar122.kJ/molPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar124.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
Deltar141.J/mol*KPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar129.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
Deltar85.8kJ/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

C3H5O2- + Hydrogen cation = Acetic acid, methyl ester

By formula: C3H5O2- + H+ = C3H6O2

Quantity Value Units Method Reference Comment
Deltar1556. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar1556. ± 15.kJ/molD-EAZimmerman, Reed, et al., 1977gas phase; B
Deltar1573. ± 15.kJ/molEIAEPariat and Allan, 1991gas phase; From CH3CO2Me; B
Quantity Value Units Method Reference Comment
Deltar1528. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

C3H9Sn+ + Acetic acid, methyl ester = (C3H9Sn+ bullet Acetic acid, methyl ester)

By formula: C3H9Sn+ + C3H6O2 = (C3H9Sn+ bullet C3H6O2)

Quantity Value Units Method Reference Comment
Deltar161.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar136.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
89.1525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Ethane, 1,1,1-trimethoxy- + Water = 2Methyl Alcohol + Acetic acid, methyl ester

By formula: C5H12O3 + H2O = 2CH4O + C3H6O2

Quantity Value Units Method Reference Comment
Deltar-26.89 ± 0.03kJ/molCmWiberg, Martin, et al., 1985liquid phase; solvent: Aqueous dioxane; ALS
Deltar-27.046 ± 0.030kJ/molCmWiberg and Squires, 1979liquid phase; solvent: Water; Hydrolysis; ALS

CH6N+ + Acetic acid, methyl ester = (CH6N+ bullet Acetic acid, methyl ester)

By formula: CH6N+ + C3H6O2 = (CH6N+ bullet C3H6O2)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
Deltar98.3kJ/molPHPMSMeot-Ner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar104.J/mol*KPHPMSMeot-Ner, 1984gas phase; M

Nitric oxide anion + Acetic acid, methyl ester = (Nitric oxide anion bullet Acetic acid, methyl ester)

By formula: NO- + C3H6O2 = (NO- bullet C3H6O2)

Quantity Value Units Method Reference Comment
Deltar167.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+) + Acetic acid, methyl ester = (Lithium ion (1+) bullet Acetic acid, methyl ester)

By formula: Li+ + C3H6O2 = (Li+ bullet C3H6O2)

Quantity Value Units Method Reference Comment
Deltar180.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

Sodium ion (1+) + Acetic acid, methyl ester = (Sodium ion (1+) bullet Acetic acid, methyl ester)

By formula: Na+ + C3H6O2 = (Na+ bullet C3H6O2)

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
97.5298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

Water + Acetic acid, methyl ester = Acetic acid + Methyl Alcohol

By formula: H2O + C3H6O2 = C2H4O2 + CH4O

Quantity Value Units Method Reference Comment
Deltar4.39kJ/molCmCoon and Daniels, 1933liquid phase; solvent: in HCl; ALS

Ketene + Methyl Alcohol = Acetic acid, methyl ester

By formula: C2H2O + CH4O = C3H6O2

Quantity Value Units Method Reference Comment
Deltar-154.5kJ/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), Vibrational and/or electronic energy levels, References, Notes

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

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = 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
7.85000.MN/A
8.6 MButtery, Ling, et al., 1969
11. MN/A

Gas phase ion energetics 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 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 C3H6O2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.25 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)821.6kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity790.7kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.2PECannington and Ham, 1985LBLHLM
10.25PITraeger, McLouglin, et al., 1982LBLHLM
10.25 ± 0.05PEBenoit, Harrison, et al., 1977LLK
10.33PESweigart and Turner, 1972LLK
10.27 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
10.5PECannington and Ham, 1985Vertical value; LBLHLM
10.25PEBenoit and Harrison, 1977Vertical value; LLK
11.0PERao, 1975Vertical value; LLK
10.59PESustmann and Trill, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHO+13.95 ± 0.08?EIBrion and Dunning, 1963RDSH
CH2+20.8?EIKing and Long, 1958RDSH
CH3+13.07 ± 0.10?EIBrion and Dunning, 1963RDSH
CH3O+12.52 ± 0.10?EIBrion and Dunning, 1963RDSH
C2H2O+11.81 ± 0.15?EIFriedland and Strakna, 1956RDSH
C2H3O+11.05CH3OPITraeger, McLouglin, et al., 1982LBLHLM
C2H3O+10.9 ± 0.1CH3OEIBurgers and Holmes, 1982LBLHLM
C2H3O+10.94?EIHolmes and Lossing, 1979LLK
C2H3O+11.37 ± 0.05CH3OEIHaney and Franklin, 1969RDSH
C2H3O2+11.32 ± 0.05CH3EIBlanchette, Holmes, et al., 1986LBLHLM
C2H3O2+12.35 ± 0.03CH3EIBriggs and Shannon, 1969RDSH

De-protonation reactions

C3H5O2- + Hydrogen cation = Acetic acid, methyl ester

By formula: C3H5O2- + H+ = C3H6O2

Quantity Value Units Method Reference Comment
Deltar1556. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar1556. ± 15.kJ/molD-EAZimmerman, Reed, et al., 1977gas phase; B
Deltar1573. ± 15.kJ/molEIAEPariat and Allan, 1991gas phase; From CH3CO2Me; B
Quantity Value Units Method Reference Comment
Deltar1528. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; 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), Vibrational and/or electronic energy levels, References, Notes

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

Data compiled as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar

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

CH6N+ + Acetic acid, methyl ester = (CH6N+ bullet Acetic acid, methyl ester)

By formula: CH6N+ + C3H6O2 = (CH6N+ bullet C3H6O2)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
Deltar98.3kJ/molPHPMSMeot-Ner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Deltar104.J/mol*KPHPMSMeot-Ner, 1984gas phase; M

C3H7O2+ + Acetic acid, methyl ester = (C3H7O2+ bullet Acetic acid, methyl ester)

By formula: C3H7O2+ + C3H6O2 = (C3H7O2+ bullet C3H6O2)

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

Quantity Value Units Method Reference Comment
Deltar122.kJ/molPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar124.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
Deltar141.J/mol*KPHPMSSzulejko and McMahon, 1991gas phase; M
Deltar129.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
Deltar85.8kJ/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

C3H9Sn+ + Acetic acid, methyl ester = (C3H9Sn+ bullet Acetic acid, methyl ester)

By formula: C3H9Sn+ + C3H6O2 = (C3H9Sn+ bullet C3H6O2)

Quantity Value Units Method Reference Comment
Deltar161.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar136.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
89.1525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Lithium ion (1+) + Acetic acid, methyl ester = (Lithium ion (1+) bullet Acetic acid, methyl ester)

By formula: Li+ + C3H6O2 = (Li+ bullet C3H6O2)

Quantity Value Units Method Reference Comment
Deltar180.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M

Nitric oxide anion + Acetic acid, methyl ester = (Nitric oxide anion bullet Acetic acid, methyl ester)

By formula: NO- + C3H6O2 = (NO- bullet C3H6O2)

Quantity Value Units Method Reference Comment
Deltar167.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+) + Acetic acid, methyl ester = (Sodium ion (1+) bullet Acetic acid, methyl ester)

By formula: Na+ + C3H6O2 = (Na+ bullet C3H6O2)

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
97.5298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

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), Vibrational and/or electronic energy levels, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

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


Mass spectrum (electron ionization)

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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 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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 291292

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.


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), 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(O) d-str 3035  D 3035 M gas 3028 liq.
a' 2 CH3(C) d-str 3031  E SF(«nu»2 )of 3OCD3
a' 3 CH3(O) s-str 2966  D 2966 S gas 2954 p liq.
a' 4 CH3(C) s-str 2964  E 2942 p liq. SF(«nu»4 )of 3OCD3
a' 5 C=O str 1771  C 1771 VS gas 1738 p liq.
a' 6 CH3(O) d-deform 1460  E 1460 W sh solid solid OV(«nu»20)
a' 7 CH3(O) s-deform 1440  D 1440 M gas
a' 8 CH3(C) d-deform 1430  E SF(«nu»8 )of 3OCD3
a' 9 CH3(C) s-deform 1375  D 1375 S gas 1372 p liq.
a' 10 C-O str 1248  C 1248 VS gas 1254 liq.
a' 11 CH3(O) rock 1159  E 1159 VW liq.
a' 12 O-CH3 str 1060  C 1060 S gas 1044 liq.
a' 13 CH3(C) rock 980  C 980 W gas 980 p liq.
a' 14 CC str 844  C 844 M gas 844 p liq.
a' 15 C=O ip-bend 639  C 639 M gas 640 p liq.
a' 16 CCO deform 429  C 429 M gas 433 p liq.
a 17 COC deform 303  D 303 M gas 303 p liq.
a 18 CH3(O) d-str 3005  D 3005 M gas 3002 liq.
a 19 CH3(C) d-str 2994  D 2994 W gas
a 20 CH3(O) d-deform 1460  E 1460 W sh solid solid 1449 dp liq. OV(«nu»6)
a 21 CH3(C) d-deform 1430  E 1430 W gas
a 22 CH3(O) rock 1187  D 1187 W gas 1187 liq.
a 23 CH3(C) rock 1036  E 1036 W sln.
a 24 C=O op-bend 607  D 607 M gas 610 dp liq.
a 25 C-O torsion 187  D 187 W gas
a 26 C-C torsion 136  E 136 VW liq.
a 27 O-CH3 torsion 110  E 110 VW liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
shShoulder
pPolarized
dpDepolarized
OCFrequency estimated from an overtone or a combination tone indicated in the parentheses.
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
OVOverlapped by band indicated in parentheses.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Notes

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

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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), Vibrational and/or electronic energy levels, References