Ethanol

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Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Ion clustering data, 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:
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
ΔfH°gas-234. ± 2.kJ/molAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
ΔcH°gas-1366.3 ± 0.4kJ/molCmRossini, 1932Flame Calorimetry; Corresponding ΔfHºgas = -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, Ion clustering data, 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 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
ΔrH°1587. ± 4.2kJ/molD-EARamond, Davico, et al., 2000gas phase; B
ΔrH°1582. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
ΔrH°1579. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrH°1586.2 ± 0.42kJ/molCIDTDeTuri and Ervin, 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°1559. ± 4.6kJ/molH-TSRamond, Davico, et al., 2000gas phase; B
ΔrG°1554. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
ΔrG°1551. ± 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
ΔrH°1587. ± 4.2kJ/molD-EARamond, Davico, et al., 2000gas phase; B
ΔrH°1582. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
ΔrH°1579. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrH°1586.2 ± 0.42kJ/molCIDTDeTuri and Ervin, 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°1559. ± 4.6kJ/molH-TSRamond, Davico, et al., 2000gas phase; B
ΔrG°1554. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
ΔrG°1551. ± 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, Gas phase ion energetics data, 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:
B - John E. Bartmess
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

Bromine anion + Ethanol = C2H6BrO-

By formula: Br- + C2H6O = C2H6BrO-

Quantity Value Units Method Reference Comment
ΔrH°58.99 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°34.3kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°37. ± 8.4kJ/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B

Bromine anion + 2Ethanol = C4H12BrO2-

By formula: Br- + 2C2H6O = C4H12BrO2-

Quantity Value Units Method Reference Comment
ΔrH°48.1 ± 2.5kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°23.9kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Bromine anion + 3Ethanol = C6H18BrO3-

By formula: Br- + 3C2H6O = C6H18BrO3-

Quantity Value Units Method Reference Comment
ΔrH°39.7 ± 1.3kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°18.3kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

CH6N+ + Ethanol = (CH6N+ • Ethanol)

By formula: CH6N+ + C2H6O = (CH6N+ • C2H6O)

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

Quantity Value Units Method Reference Comment
ΔrH°89.1kJ/molPHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°100.J/mol*KN/AMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
37.496.PHPMSMeot-Ner, 1984gas phase; Entropy change calculated or estimated; M

CN- + Ethanol = (CN- • Ethanol)

By formula: CN- + C2H6O = (CN- • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°72.8 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
ΔrH°73. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°94.1J/mol*KPHPMSMeot-ner, 1988gas phase; M
ΔrS°103.J/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
ΔrG°44.8 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B
ΔrG°41.8 ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M

MeCO2 anion + Ethanol = (MeCO2 anion • Ethanol)

By formula: C2H3O2- + C2H6O = (C2H3O2- • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°86.6 ± 4.2kJ/molN/AMeot-Ner and Sieck, 1986gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°122.J/mol*KPHPMSMeot-Ner and Sieck, 1986gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°49.8 ± 6.7kJ/molTDAsMeot-Ner and Sieck, 1986gas phase; B

C2H4NO2- + Ethanol = C4H10NO3-

By formula: C2H4NO2- + C2H6O = C4H10NO3-

Quantity Value Units Method Reference Comment
ΔrH°73.5 ± 2.1kJ/molTDAsNieckarz, Atkins, et al., 2008gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°41. ± 4.2kJ/molTDAsNieckarz, Atkins, et al., 2008gas phase; B

C2H5O+ + Ethanol = (C2H5O+ • Ethanol)

By formula: C2H5O+ + C2H6O = (C2H5O+ • C2H6O)

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

Quantity Value Units Method Reference Comment
ΔrH°123.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
ΔrS°109.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
ΔrG°90.8kJ/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

C2H5O- + Ethanol = (C2H5O- • Ethanol)

By formula: C2H5O- + C2H6O = (C2H5O- • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°115. ± 4.2kJ/molTDEqMeot-Ner and Sieck, 1986gas phase; B,M
ΔrH°118. ± 10.kJ/molN/ACaldwell, Rozeboom, et al., 1984gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M
Quantity Value Units Method Reference Comment
ΔrS°112.J/mol*KPHPMSMeot-Ner and Sieck, 1986gas phase; M
ΔrS°123.J/mol*KN/ACaldwell, Rozeboom, et al., 1984gas phase; switching reaction(CH3O-)CH3OH; Entropy change calculated or estimated; re-evaluated using Meot-Ner(Mautner), 1986 and Paul and Kebarle, 1990; M
Quantity Value Units Method Reference Comment
ΔrG°82.0 ± 6.7kJ/molTDEqMeot-Ner and Sieck, 1986gas phase; B
ΔrG°79.5 ± 6.7kJ/molIMRECaldwell, Rozeboom, et al., 1984gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M
ΔrG°84.1kJ/molICRMcIver, Scott, et al., 1973gas phase; switching reaction(CH3O-)CH3OH, Entropy change calculated or estimated; Meot-Ner (Mautner), 1992; M

C2H6FO- + 2Ethanol = C4H12FO2-

By formula: C2H6FO- + 2C2H6O = C4H12FO2-

Quantity Value Units Method Reference Comment
ΔrH°86.2 ± 1.3kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°50.63kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

C2H7O+ + Ethanol = (C2H7O+ • Ethanol)

By formula: C2H7O+ + C2H6O = (C2H7O+ • C2H6O)

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

Quantity Value Units Method Reference Comment
ΔrH°134.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
ΔrH°135.kJ/molICRBomse and Beauchamp, 1981gas 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
ΔrS°119.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
ΔrS°119.J/mol*KN/ABomse and Beauchamp, 1981gas 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
ΔrG°98.3kJ/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
ΔrG°99.2kJ/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C3H7O- + Ethanol = (C3H7O- • Ethanol)

By formula: C3H7O- + C2H6O = (C3H7O- • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°115. ± 12.kJ/molN/ACaldwell, Rozeboom, et al., 1984gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M
Quantity Value Units Method Reference Comment
ΔrS°123.J/mol*KN/ACaldwell, Rozeboom, et al., 1984gas phase; switching reaction(CH3O-)CH3OH, Entropy change calculated or estimated; re-evaluated using Meot-Ner(Mautner), 1986 and Paul and Kebarle, 1990; M
Quantity Value Units Method Reference Comment
ΔrG°78.2 ± 8.4kJ/molIMRECaldwell, Rozeboom, et al., 1984gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M

C3H9O+ + Ethanol = (C3H9O+ • Ethanol)

By formula: C3H9O+ + C2H6O = (C3H9O+ • C2H6O)

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

Quantity Value Units Method Reference Comment
ΔrH°128.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
ΔrS°120.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
ΔrG°92.0kJ/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

C3H9O+ + Ethanol = (C3H9O+ • Ethanol)

By formula: C3H9O+ + C2H6O = (C3H9O+ • C2H6O)

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

Quantity Value Units Method Reference Comment
ΔrH°133.kJ/molICRBomse and Beauchamp, 1981gas 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
ΔrS°118.J/mol*KN/ABomse and Beauchamp, 1981gas 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
ΔrG°98.3kJ/molICRBomse and Beauchamp, 1981gas phase; switching reaction((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C3H9Si+ + Ethanol = (C3H9Si+ • Ethanol)

By formula: C3H9Si+ + C2H6O = (C3H9Si+ • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°176.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder(CH3)3Si+))H2O, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°127.J/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder(CH3)3Si+))H2O, Entropy change calculated or estimated; M

Free energy of reaction

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

C3H9Sn+ + Ethanol = (C3H9Sn+ • Ethanol)

By formula: C3H9Sn+ + C2H6O = (C3H9Sn+ • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°146.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°135.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
74.9525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C4H9O- + Ethanol = (C4H9O- • Ethanol)

By formula: C4H9O- + C2H6O = (C4H9O- • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°111. ± 12.kJ/molN/ACaldwell, Rozeboom, et al., 1984gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M
Quantity Value Units Method Reference Comment
ΔrS°123.J/mol*KN/ACaldwell, Rozeboom, et al., 1984gas phase; switching reaction(CH3O-)CH3OH, Entropy change calculated or estimated; re-evaluated using Meot-Ner(Mautner), 1986 and Paul and Kebarle, 1990; M
Quantity Value Units Method Reference Comment
ΔrG°74.9 ± 8.4kJ/molIMRECaldwell, Rozeboom, et al., 1984gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B,M

C4H12FO2- + 3Ethanol = C6H18FO3-

By formula: C4H12FO2- + 3C2H6O = C6H18FO3-

Quantity Value Units Method Reference Comment
ΔrH°65.27 ± 0.42kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°34.0kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

C5H11O- + Ethanol = (C5H11O- • Ethanol)

By formula: C5H11O- + C2H6O = (C5H11O- • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°110. ± 12.kJ/molN/ACaldwell, Rozeboom, et al., 1984gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
ΔrG°73.6 ± 8.4kJ/molIMRECaldwell, Rozeboom, et al., 1984gas phase; Reanchored to average data from Paul and Kebarle, 1990 and Meot-ner and Sieck, 1986.; value altered from reference due to change in acidity scale; B

phenoxide anion + Ethanol = (phenoxide anion • Ethanol)

By formula: C6H5O- + C2H6O = (C6H5O- • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°80.8kJ/molPHPMSMeot-Ner and Sieck, 1986gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°113.J/mol*KPHPMSMeot-Ner and Sieck, 1986gas phase; M

phenoxide anion + Ethanol = C8H11O2-

By formula: C6H5O- + C2H6O = C8H11O2-

Quantity Value Units Method Reference Comment
ΔrH°80.8 ± 4.2kJ/molN/AMeot-Ner and Sieck, 1986gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°46.9 ± 6.7kJ/molTDAsMeot-Ner and Sieck, 1986gas phase; B

Chlorine anion + Ethanol = (Chlorine anion • Ethanol)

By formula: Cl- + C2H6O = (Cl- • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°74.9 ± 1.7kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°73.6 ± 2.1kJ/molTDAsHiraoka, 1987gas phase; B,B,M
ΔrH°72.4 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°99.2J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
ΔrS°96.7J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
ΔrG°44.56kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°43.9 ± 8.4kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B
ΔrG°43.9 ± 8.4kJ/molTDAsHiraoka, 1987gas phase; B
ΔrG°43.5 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
41.8295.ICRRiveros, 1974gas phase; switching reaction(Cl-)CH3OH; Riveros, Breda, et al., 1973; M

(Chlorine anion • Ethanol) + Ethanol = (Chlorine anion • 2Ethanol)

By formula: (Cl- • C2H6O) + C2H6O = (Cl- • 2C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°64.02 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°67.4 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°108.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°30.7kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°35. ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 2Ethanol) + Ethanol = (Chlorine anion • 3Ethanol)

By formula: (Cl- • 2C2H6O) + C2H6O = (Cl- • 3C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°58.2 ± 2.9kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°53.6 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°108.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°21.6kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°21. ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 3Ethanol) + Ethanol = (Chlorine anion • 4Ethanol)

By formula: (Cl- • 3C2H6O) + C2H6O = (Cl- • 4C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°50.2 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°123.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°13. ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 4Ethanol) + Ethanol = (Chlorine anion • 5Ethanol)

By formula: (Cl- • 4C2H6O) + C2H6O = (Cl- • 5C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°48.1 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°128.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°9.6 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 5Ethanol) + Ethanol = (Chlorine anion • 6Ethanol)

By formula: (Cl- • 5C2H6O) + C2H6O = (Cl- • 6C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°46.4 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°130.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.5 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 6Ethanol) + Ethanol = (Chlorine anion • 7Ethanol)

By formula: (Cl- • 6C2H6O) + C2H6O = (Cl- • 7C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°41. ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°113.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.1 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 7Ethanol) + Ethanol = (Chlorine anion • 8Ethanol)

By formula: (Cl- • 7C2H6O) + C2H6O = (Cl- • 8C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°38. ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°105.J/mol*KPHPMSHiraoka and Mizuse, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°6.7 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; B

(Chlorine anion • 8Ethanol) + Ethanol = (Chlorine anion • 9Ethanol)

By formula: (Cl- • 8C2H6O) + C2H6O = (Cl- • 9C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°38. ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B,M
Quantity Value Units Method Reference Comment
ΔrS°100.J/mol*KN/AHiraoka and Mizuse, 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°6.3 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B

(Chlorine anion • 9Ethanol) + Ethanol = (Chlorine anion • 10Ethanol)

By formula: (Cl- • 9C2H6O) + C2H6O = (Cl- • 10C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°37. ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B,M
Quantity Value Units Method Reference Comment
ΔrS°100.J/mol*KN/AHiraoka and Mizuse, 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°5.9 ± 4.2kJ/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B

Fluorine anion + Ethanol = C2H5D6FO-

By formula: F- + C2H6O = C2H5D6FO-

Quantity Value Units Method Reference Comment
ΔrG°99.2 ± 8.4kJ/molIMREWilkinson, Szulejko, et al., 1992gas phase; Reported relative to ROH..F-, 0.5 kcal/mol weaker.; B

Fluorine anion + Ethanol = (Fluorine anion • Ethanol)

By formula: F- + C2H6O = (F- • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°135.6 ± 2.9kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°132. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M
ΔrH°136. ± 9.2kJ/molCIDTDeTuri and Ervin, 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°104.J/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
ΔrG°103.5kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°101. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; B,M

HS- + Ethanol = (HS- • Ethanol)

By formula: HS- + C2H6O = (HS- • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°68.20 ± 0.42kJ/molTDAsSieck and Meot-ner, 1989gas phase; B,M
ΔrH°67.8 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°79.5J/mol*KPHPMSSieck and Meot-ner, 1989gas phase; M
ΔrS°82.8J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°44.4 ± 1.7kJ/molTDAsSieck and Meot-ner, 1989gas phase; B
ΔrG°43.1 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B

Iodide + Ethanol = (Iodide • Ethanol)

By formula: I- + C2H6O = (I- • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°54.39 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrH°50.6 ± 4.2kJ/molTDAsCaldwell and Kebarle, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°79.1J/mol*KPHPMSCaldwell and Kebarle, 1984gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°25.6kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
ΔrG°27. ± 4.2kJ/molTDAsCaldwell and Kebarle, 1984gas phase; B
ΔrG°25. ± 8.4kJ/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B

Iodide + 2Ethanol = C4H12IO2-

By formula: I- + 2C2H6O = C4H12IO2-

Quantity Value Units Method Reference Comment
ΔrH°43.93 ± 0.84kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°18.5kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Iodide + 3Ethanol = C6H18IO3-

By formula: I- + 3C2H6O = C6H18IO3-

Quantity Value Units Method Reference Comment
ΔrH°35.1 ± 2.1kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°14.7kJ/molTDAsBogdanov, Peschke, et al., 1999gas phase; B

Lithium ion (1+) + Ethanol = (Lithium ion (1+) • Ethanol)

By formula: Li+ + C2H6O = (Li+ • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°164. ± 7.9kJ/molCIDTRodgers and Armentrout, 2000RCD

Magnesium ion (1+) + Ethanol = (Magnesium ion (1+) • Ethanol)

By formula: Mg+ + C2H6O = (Mg+ • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°260. ± 20.kJ/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Sodium ion (1+) + Ethanol = (Sodium ion (1+) • Ethanol)

By formula: Na+ + C2H6O = (Na+ • C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°110. ± 5.4kJ/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
ΔrH°102. ± 4.kJ/molCIDTArmentrout and Rodgers, 2000RCD
ΔrH°102. ± 4.kJ/molCIDTRodgers and Armentrout, 1999RCD

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
79.5298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD
0.00.CIDTRodgers and Armentrout, 1999RCD

(Sodium ion (1+) • Ethanol) + Ethanol = (Sodium ion (1+) • 2Ethanol)

By formula: (Na+ • C2H6O) + C2H6O = (Na+ • 2C2H6O)

Quantity Value Units Method Reference Comment
ΔrH°99.2 ± 6.7kJ/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
ΔrH°96.7 ± 4.6kJ/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
ΔrH°99.2 ± 6.7kJ/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
ΔrH°97.5 ± 5.9kJ/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD

Mass spectrum (electron ionization)

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

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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, 1990.
NIST MS number 118507

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References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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.

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

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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]

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Notes

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