Ethanol

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Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
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
Δfgas-234. ± 2.kJ/molAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Δcgas-1366.3 ± 0.4kJ/molCmRossini, 1932Flame Calorimetry; Corresponding Δfgas = -278.20 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
37.1250.Thermodynamics Research Center, 1997p=1 bar. Recommended entropies and heat capacities are in close agreement with other statistically calculated values [ Zhuravlev E.Z., 1959, Chermin H.A.G., 1961, Green J.H.S., 1961, Green J.H.S., 1961, 2, Chao J., 1986, Gurvich, Veyts, et al., 1989]. Please also see Chao J., 1986, 2.; GT
41.70100.
46.94150.
52.02200.
61.46273.15
65.21 ± 0.14298.15
65.49300.
81.22400.
95.78500.
108.24600.
118.83700.
127.92800.
135.81900.
142.681000.
148.681100.
153.921200.
158.491300.
162.501400.
166.011500.
173.01750.
178.22000.
182.02250.
184.92500.
187.2750.
189.3000.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
51.38 ± 0.50200.Stromsoe E., 1970Experimental data [ Bennewitz K., 1938, Eucken A., 1948, Barrow G.M., 1952, Sinke G.C., 1953, Halford J.O., 1957] are collected in ref. [ Green J.H.S., 1961]. Ideal gas heat capacities are given by [ Stromsoe E., 1970] as a linear function Cp=f1*(a+bT). This expression approximates the experimental values with the average deviation of 1.09 J/mol*K. The accuracy of the experimental heat capacities [ Stromsoe E., 1970] is estimated as less than 0.3%. Please also see Green J.H.S., 1961, Counsell J.F., 1970.; GT
62.30 ± 0.54279.
62.09 ± 0.42280.
73.15350.01
75.7 ± 1.1356.55
74.57360.00
76.4 ± 1.1361.75
75.52367.9
76.00370.01
77.7 ± 1.1371.85
77.46380.00
79.8 ± 1.1387.25
80.0 ± 1.1388.85
80.40400.08
82.01410.16
83.39422.
84.10425.09
85.9 ± 1.1433.25
87.99437.
87.3 ± 1.1443.35
87.65450.08
91.11475.12
91.21476.
92.2 ± 1.1480.45
99.4 ± 1.1534.35
101.3 ± 1.1548.75
104.5 ± 1.1572.25
107.0 ± 1.1591.25

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry 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 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 C2H6O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.48 ± 0.07eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)776.4kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity746.kJ/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
779.4 ± 0.8Tabrizchi and Shooshtari, 2003T = 403-453K; Authors report only relative PAs. Absolute values are referenced here to PA(CH3COOC2H5) = 835.7 kJ/mol as listed in Hunter and Lias, 1998, although average PA(CH3COOC2H5) from the literature sources in Hunter and Lias, 1998 is 831.0 kJ/mol; MM

Ionization energy determinations

IE (eV) Method Reference Comment
10.41 ± 0.05EIHolmes and Lossing, 1991LL
10.4PEOhno, Imai, et al., 1985LBLHLM
10.47 ± 0.07EIBowen and Maccoll, 1984LBLHLM
10.3PEOhno, Imai, et al., 1983LBLHLM
10.5EIMishchanchuk, Pokrovskii, et al., 1982LBLHLM
10.7PEVon Niessen, Bieri, et al., 1980LLK
10.49 ± 0.01PIPotapov and Sorokin, 1972LLK
10.46 ± 0.02PECocksey, Eland, et al., 1971LLK
10.65PEBaker, Betteridge, et al., 1971LLK
10.46PEDewar and Worley, 1969RDSH
10.47 ± 0.02PIRefaey and Chupka, 1968RDSH
10.48 ± 0.05PIWatanabe, Nakayama, et al., 1962RDSH
10.64PEOhno, Imai, et al., 1985Vertical value; LBLHLM
10.64PEUtsunomiya, Kobayashi, et al., 1980Vertical value; LLK
10.65PEHoppilliard and Solgadi, 1980Vertical value; LLK
10.61PEBenoit and Harrison, 1977Vertical value; LLK
10.65 ± 0.03PEPeel and Willett, 1975Vertical value; LLK
10.59PEVovna, Lopatin, et al., 1974Vertical value; LLK
10.04PESchweig and Thiel, 1974Vertical value; LLK
10.62PERobin and Kuebler, 1973Vertical value; LLK
10.64PEKatsumata, Iwai, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+22.9 ± 0.5H2+H+CH2OHEIStepanov, Perov, et al., 1988LL
CH2O+11.70CH4PIRefaey and Chupka, 1968RDSH
CH3+14.70 ± 0.10?EIHaney and Franklin, 1969RDSH
CH3O+11.25 ± 0.09CH3EIBowen and Maccoll, 1984LBLHLM
CH3O+11.40 ± 0.06CH3EISelim and Helal, 1981LLK
CH3O+11.30CH3EILossing, 1977LLK
CH3O+11.20 ± 0.05CH3PIPotapov and Sorokin, 1972LLK
CH3O+11.25CH3PIRefaey and Chupka, 1968RDSH
C2H3+14.7?EIFriedman, Long, et al., 1957RDSH
C2H3O+14.5H2+HEIFriedman, Long, et al., 1957RDSH
C2H4+12.0 ± 0.9H2OEIBowen and Maccoll, 1984LBLHLM
C2H4+12.0H2OPIRefaey and Chupka, 1968RDSH
C2H4O+~10.45H2EIHolmes, Terlouw, et al., 1976LLK
C2H5+12.7OHPIRefaey and Chupka, 1968RDSH
C2H5O+10.78 ± 0.09HEIBowen and Maccoll, 1984LBLHLM
C2H5O+10.6HEIMishchanchuk, Pokrovskii, et al., 1982LBLHLM
C2H5O+10.67HEILossing, 1977LLK
C2H5O+10.75 ± 0.03HEISolka and Russell, 1974LLK
C2H5O+10.80 ± 0.05HPIPotapov and Sorokin, 1972LLK
C2H5O+10.78 ± 0.02HPIRefaey and Chupka, 1968RDSH
C2H5O+[CH3CHOH+]10.801 ± 0.005HPIRuscic and Berkowitz, 1994T = 0K; LL
H+21.0 ± 0.5CH2+CH2OHEIStepanov, Perov, et al., 1988LL
H2O+13.06C2H4EILewis and Hamill, 1970RDSH
H3O+13.8H2+C2H3PIPECONiwa, Nishimura, et al., 1982LBLHLM
H3O+14.30 ± 0.02?EIHaney and Franklin, 1969, 2RDSH
O+21.7 ± 0.52CH3EIStepanov, Perov, et al., 1988LL

De-protonation reactions

C2H5O- + Hydrogen cation = Ethanol

By formula: C2H5O- + H+ = C2H6O

Quantity Value Units Method Reference Comment
Δr1587. ± 4.2kJ/molD-EARamond, Davico, et al., 2000gas phase; B
Δr1582. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr1579. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1586.2 ± 0.42kJ/molCIDTDeTuri and Ervin, 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr1559. ± 4.6kJ/molH-TSRamond, Davico, et al., 2000gas phase; B
Δr1554. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr1551. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

Anion protonation reactions

C2H5O- + Hydrogen cation = Ethanol

By formula: C2H5O- + H+ = C2H6O

Quantity Value Units Method Reference Comment
Δr1587. ± 4.2kJ/molD-EARamond, Davico, et al., 2000gas phase; B
Δr1582. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr1579. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1586.2 ± 0.42kJ/molCIDTDeTuri and Ervin, 1999gas phase; B
Quantity Value Units Method Reference Comment
Δr1559. ± 4.6kJ/molH-TSRamond, Davico, et al., 2000gas phase; B
Δr1554. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr1551. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

IR Spectrum

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

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


References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Notes

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

Rossini, 1932
Rossini, F.D., The heats of combustion of methyl and ethyl alcohols, J. Res. NBS, 1932, 8, 119-139. [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]

Zhuravlev E.Z., 1959
Zhuravlev E.Z., Isotopic effect on thermodynamic functions of some organic deuterocompounds in the ideal gas state, Tr. Khim. i Khim. Tekhnol., 1959, 2, 475-485. [all data]

Chermin H.A.G., 1961
Chermin H.A.G., Thermo data for petrochemicals. Part 28. Gaseous normal alcohols. The important thermo properties are presented for all the gaseous normal alcohols from methanol through n-decanol, Petrol. Refiner, 1961, 40 (4), 127-130. [all data]

Green J.H.S., 1961
Green J.H.S., Thermodynamic properties of organic oxygen compounds. Part 5. Ethyl alcohol, Trans. Faraday Soc., 1961, 57, 2132-2137. [all data]

Green J.H.S., 1961, 2
Green J.H.S., Thermodynamic properties of the normal alcohols C1-C12, J. Appl. Chem., 1961, 11, 397-404. [all data]

Chao J., 1986
Chao J., Ideal gas thermodynamic properties of simple alkanols, Int. J. Thermophys., 1986, 7, 431-442. [all data]

Gurvich, Veyts, et al., 1989
Gurvich, L.V.; Veyts, I.V.; Alcock, C.B., Thermodynamic Properties of Individual Substances, 4th ed.; Vols. 1 and 2, Hemisphere, New York, 1989. [all data]

Chao J., 1986, 2
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]

Stromsoe E., 1970
Stromsoe E., Heat capacity of alcohol vapors at atmospheric pressure, J. Chem. Eng. Data, 1970, 15, 286-290. [all data]

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

Eucken A., 1948
Eucken A., Rotational hindrance in ether and alcohol molecules on the basis of heat capacity determinations, Z. Elektrochem., 1948, 52, 195-204. [all data]

Barrow G.M., 1952
Barrow G.M., Heat capacity, gas imperfection, infrared spectra, and internal rotation barriers of ethyl alcohol, J. Chem. Phys., 1952, 20, 1739-1744. [all data]

Sinke G.C., 1953
Sinke G.C., The heat capacity of organic vapors. VIII. Data for some aliphatic alcohols using an improved flow calorimeter requiring only 25 ml of sample, J. Am. Chem. Soc., 1953, 75, 1815-1818. [all data]

Halford J.O., 1957
Halford J.O., Standard heat capacities of gaseous methanol, ethanol, methane and ethane at 279 K by thermal conductivity, J. Phys. Chem., 1957, 61, 1536-1539. [all data]

Counsell J.F., 1970
Counsell J.F., Thermodynamic properties of organic oxygen compounds. 24. Vapor heat capacities and enthalpies of vaporization of ethanol, 2-methyl-1-propanol, and 1-pentanol, J. Chem. Thermodyn., 1970, 2, 367-372. [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]

Tabrizchi and Shooshtari, 2003
Tabrizchi, M.; Shooshtari, S., Proton affinity measurements using ion mobility spectrometry, J. Chem. Thermodynamics, 2003, 35, 863. [all data]

Holmes and Lossing, 1991
Holmes, J.L.; Lossing, F.P., Ionization energies of homologous organic compounds and correlation with molecular size, Org. Mass Spectrom., 1991, 26, 537. [all data]

Ohno, Imai, et al., 1985
Ohno, K.; Imai, K.; Harada, Y., Variations in reactivity of lone-pair electrons due to intramolecular hydrogen bonding as observed by penning ionization electron spectroscopy, J. Am. Chem. Soc., 1985, 107, 8078. [all data]

Bowen and Maccoll, 1984
Bowen, R.D.; Maccoll, A., Low energy, low temperature mass spectra, Org. Mass Spectrom., 1984, 19, 379. [all data]

Ohno, Imai, et al., 1983
Ohno, K.; Imai, K.; Matsumoto, S.; Harada, Y., Penning ionization electron spectroscopy of C2H5X (X = NH2, OH, H, Cl, I) relative reactivity of orbital localizing on functional groups upon electrophilic attack by metastable helium atoms, J. Phys. Chem., 1983, 87, 4346. [all data]

Mishchanchuk, Pokrovskii, et al., 1982
Mishchanchuk, B.G.; Pokrovskii, V.A.; Shabel'nikov, V.P.; Korol, E.N., Mass spectrometric study of energy characteristics of methanol and ethanol ions during ionization by a strong electric field, Teor. Eksp. Khim., 1982, 18, 307. [all data]

Von Niessen, Bieri, et al., 1980
Von Niessen, W.; Bieri, G.; Asbrink, L., 30.4 nm He(II) photoelectron spectra of organic molecules. Part III. Oxo-compounds (C,H,O), J. Electron Spectrosc. Relat. Phenom., 1980, 21, 175. [all data]

Potapov and Sorokin, 1972
Potapov, V.K.; Sorokin, V.V., Kinetic energies of products of dissociative photoionization of molecules. I. Aliphatic ketones and alcohols, Khim. Vys. Energ., 1972, 6, 387. [all data]

Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J., The effect of alkyl substitution on ionisation potential, J. Chem. Soc., 1971, (B), 790. [all data]

Baker, Betteridge, et al., 1971
Baker, A.D.; Betteridge, D.; Kemp, N.R.; Kirby, R.E., Application of photoelectron spectrometry to pesticide analysis. II.Photoelectron spectra of hydroxy-, and halo-alkanes and halohydrins, Anal. Chem., 1971, 43, 375. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Refaey and Chupka, 1968
Refaey, K.M.A.; Chupka, W.A., Photoionization of the lower aliphatic alcohols with mass analysis, J. Chem. Phys., 1968, 48, 5205. [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]

Utsunomiya, Kobayashi, et al., 1980
Utsunomiya, C.; Kobayashi, T.; Nagakura, S., Photoelectron angular distribution measurements for some aliphatic alcohols, amines, halides, Bull. Chem. Soc. Jpn., 1980, 53, 1216. [all data]

Hoppilliard and Solgadi, 1980
Hoppilliard, Y.; Solgadi, D., Conformational analysis of 2-haloethanols and 2-methoxyethylhalides in a photoelectron spectrometer, Tetrahedron, 1980, 36, 377. [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]

Peel and Willett, 1975
Peel, J.B.; Willett, G.D., Photoelectron spectroscopic studies of the higher alcohols, Aust. J. Chem., 1975, 28, 2357. [all data]

Vovna, Lopatin, et al., 1974
Vovna, V.I.; Lopatin, S.N.; Pettsold, R.; Vilesov, F.I.; Akopyan, M.E., Photoelectron spectra of a number of substitution products of thiophosphoryl chloride, Opt. Spectrosc., 1974, 36, 99. [all data]

Schweig and Thiel, 1974
Schweig, A.; Thiel, W., Photoionization cross sections: He I- and He II-photoelectron spectra of homologous oxygen and sulphur compounds, Mol. Phys., 1974, 27, 265. [all data]

Robin and Kuebler, 1973
Robin, M.B.; Kuebler, N.A., Excited electronic states of the simple alcohols, J. Electron Spectrosc. Relat. Phenom., 1973, 1, 13. [all data]

Katsumata, Iwai, et al., 1973
Katsumata, S.; Iwai, T.; Kimura, K., Photoelectron spectra and sum rule consideration. Higher alkyl amines and alcohols, Bull. Chem. Soc. Jpn., 1973, 46, 3391. [all data]

Stepanov, Perov, et al., 1988
Stepanov, A.N.; Perov, A.A.; Kabanov, S.P.; Simonov, A.P., Formation of long-lived, highly excited atoms during dissociative excitation of CH3CN, CH3CH2OH, CH3COOH, HCOOH, and C4H4S molecules on electron impact, Russ. J. Phys. Chem., 1988, 22, 81. [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]

Selim and Helal, 1981
Selim, E.T.M.; Helal, A.I., Heat of formation of CH2=OH+ fragment ion, Indian J. Pure Appl. Phys., 1981, 19, 977. [all data]

Lossing, 1977
Lossing, F.P., Heats of formation of some isomeric [CnH2n+1]+ ions. Substitutional effects on ion stability, J. Am. Chem. Soc., 1977, 99, 7526. [all data]

Friedman, Long, et al., 1957
Friedman, L.; Long, F.A.; Wolfsberg, M., Study of the mass spectra of the lower aliphatic alcohols, J. Chem. Phys., 1957, 27, 613. [all data]

Holmes, Terlouw, et al., 1976
Holmes, J.L.; Terlouw, J.K.; Lossing, F.P., The thermochemistry of C2H4O+ ions, J. Phys. Chem., 1976, 80, 2860. [all data]

Solka and Russell, 1974
Solka, B.H.; Russell, M.E., Energetics of formation of some structural isomers of gaseous C2H5O+ C2H6N+ ions, J. Phys. Chem., 1974, 78, 1268. [all data]

Ruscic and Berkowitz, 1994
Ruscic, B.; Berkowitz, J., The heats of formation of some C2H5O+ isomers, relevant bond energies in ethanol and PA(CH3CHO), J. Chem. Phys., 1994, 101, 10936. [all data]

Lewis and Hamill, 1970
Lewis, D.; Hamill, W.H., Excited states of neutral molecular fragments from appearance potentials by electron impact in a mass spectrometer, J. Chem. Phys., 1970, 52, 6348. [all data]

Niwa, Nishimura, et al., 1982
Niwa, Y.; Nishimura, T.; Tsuchiya, T., Ionic dissociation of ethanol studied by photoelectron-photoion coincidence spectroscopy, Int. J. Mass Spectrom. Ion Processes, 1982, 42, 91. [all data]

Haney and Franklin, 1969, 2
Haney, M.A.; Franklin, J.L., Heats of formation of H3O+, H3S+, and NH4+ by electron impact, J. Chem. Phys., 1969, 50, 2028. [all data]

Ramond, Davico, et al., 2000
Ramond, T.M.; Davico, G.E.; Schwartz, R.L.; Lineberger, W.C., Vibronic structure of alkoxy radicals via photoelectron spectroscopy, J. Chem. Phys., 2000, 112, 3, 1158-1169, https://doi.org/10.1063/1.480767 . [all data]

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

DeTuri and Ervin, 1999
DeTuri, V.F.; Ervin, K.M., Competitive threshold collision-induced dissociation: Gas-phase acidities and bond dissociation energies for a series of alcohols, J. Phys. Chem. A, 1999, 103, 35, 6911-6920, https://doi.org/10.1021/jp991459m . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, References