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Methyl formate

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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
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 C2H4O2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.835eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)782.5kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity751.5kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.835TEWaterstradt, Jung, et al., 1994LL
~10.7PECannington and Ham, 1985LBLHLM
10.99PEKimura, Katsumata, et al., 1981LLK
10.85 ± 0.05PEBenoit, Harrison, et al., 1977LLK
10.85PESweigart and Turner, 1972LLK
10.815 ± 0.005PIWatanabe, Nakayama, et al., 1962RDSH
11.0PECannington and Ham, 1985Vertical value; LBLHLM
10.85PEBenoit and Harrison, 1977Vertical value; LLK
10.3PERao, 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHO+12.91 ± 0.07CH3OPIPECONishimura, Zha, et al., 1987LBLHLM
CHO+13.47 ± 0.05CH3OEIHaney and Franklin, 1969RDSH
CHO2+15.9CH3EIKing and Long, 1958RDSH
CH2+19.8?EIKing and Long, 1958RDSH
CH2O+13.6?EIKing and Long, 1958RDSH
CH3+13.27 ± 0.24HCO2PIPECONishimura, Zha, et al., 1987LBLHLM
CH3+13.71?EIHaney and Franklin, 1969RDSH
CH3O+12.23CHOEIHaney and Franklin, 1969RDSH
CH4O+11.47 ± 0.05COPIPECONishimura, Zha, et al., 1987LBLHLM
CH4O+11.5 ± 0.1COEIVanRaalte and Harrison, 1963RDSH
C2H3O2+12.3HEIKing and Long, 1958RDSH

De-protonation reactions

C2H3O2- + Hydrogen cation = Methyl formate

By formula: C2H3O2- + H+ = C2H4O2

Quantity Value Units Method Reference Comment
Deltar<1606.7kJ/molCIDTGraul and Squires, 1988gas phase; B
Deltar<1639.1 ± 3.8kJ/molG+TSDePuy, Grabowski, et al., 1985gas phase; HO- + DCO2CH3 -> (M-D)-. «DELTA»Hf(MeO- + CO) = -59.7 kcal/mol; B
Quantity Value Units Method Reference Comment
Deltar<1606.7kJ/molIMRBDePuy, Grabowski, et al., 1985gas phase; HO- + DCO2CH3 -> (M-D)-. «DELTA»Hf(MeO- + CO) = -59.7 kcal/mol; B

C2H3O2- + Hydrogen cation = Methyl formate

By formula: C2H3O2- + H+ = C2H4O2

Quantity Value Units Method Reference Comment
Deltar1637. ± 17.kJ/molG+TSDePuy, Grabowski, et al., 1985gas phase; B
Quantity Value Units Method Reference Comment
Deltar1607. ± 17.kJ/molIMRBDePuy, Grabowski, et al., 1985gas phase; B

References

Go To: Top, Gas phase ion energetics data, Notes

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

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]

Waterstradt, Jung, et al., 1994
Waterstradt, E.; Jung, R.; Belling, T.; Muller-Dethlefs, K., Zero kinetic energy (ZEKE) photoelectron spectrum and coincident mass spectra of methyl formate, Ber. Bunsen-Ges. Phys. Chem., 1994, 98, 176. [all data]

Cannington and Ham, 1985
Cannington, P.H.; Ham, N.S., He(II) photoelectron spectra of esters, J. Electron Spectrosc. Relat. Phenom., 1985, 36, 203. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [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]

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

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

Nishimura, Zha, et al., 1987
Nishimura, T.; Zha, Q.; Meisels, G.G., Unimolecular dissociation of energy-selected methyl formate ion, J. Chem. Phys., 1987, 87, 4589. [all data]

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

King and Long, 1958
King, A.B.; Long, F.A., Mass spectra of some simple esters and their interpretation by quasi-equilibrium theory, J. Chem. Phys., 1958, 29, 374. [all data]

VanRaalte and Harrison, 1963
VanRaalte, D.; Harrison, A.G., Ionization and dissociation of formate esters by electron impact, Can. J. Chem., 1963, 41, 2054. [all data]

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

DePuy, Grabowski, et al., 1985
DePuy, C.H.; Grabowski, J.J.; Bierbaum, V.M.; Ingemann, S.; Nibbering, N.M.M., Gas-phase reactions of anions with methyl formate and N,N-dimethylformamide, J. Am. Chem. Soc., 1985, 107, 1093. [all data]


Notes

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