Water

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes

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

Quantity Value Units Method Reference Comment
ΔfH°gas-57.7978 ± 0.0096kcal/molReviewCox, Wagman, et al., 1984CODATA Review value
ΔfH°gas-57.799kcal/molReviewChase, 1998Data last reviewed in March, 1979
Quantity Value Units Method Reference Comment
S°gas,1 bar45.1326 ± 0.0024cal/mol*KReviewCox, Wagman, et al., 1984CODATA Review value
S°gas,1 bar45.134cal/mol*KReviewChase, 1998Data last reviewed in March, 1979

Gas Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 500. to 1700.1700. to 6000.
A 7.19216110.02970
B 1.6330112.060720
C 1.623670-0.358456
D -0.6057550.023451
E 0.019632-2.666740
F -59.96200-65.05251
G 53.3930952.52890
H -57.79790-57.79790
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in March, 1979 Data last reviewed in March, 1979

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes

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

Quantity Value Units Method Reference Comment
ΔfH°liquid-68.3150 ± 0.0096kcal/molReviewCox, Wagman, et al., 1984CODATA Review value
ΔfH°liquid-68.315kcal/molReviewChase, 1998Data last reviewed in March, 1979
Quantity Value Units Method Reference Comment
S°liquid16.72 ± 0.007cal/mol*KReviewCox, Wagman, et al., 1984CODATA Review value
Quantity Value Units Method Reference Comment
S°liquid,1 bar16.72cal/mol*KReviewChase, 1998Data last reviewed in March, 1979

Liquid Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. to 500.
A -48.66300
B 364.0750
C -763.9610
D 591.4089
E 0.921445
F -61.31640
G -116.8060
H -68.31511
ReferenceChase, 1998
Comment Data last reviewed in March, 1979

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Vibrational and/or electronic energy levels, Gas Chromatography, 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

Quantity Value Units Method Reference Comment
Tboil373.17 ± 0.04KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Ptriple0.0060atmN/ASato, Watanabe, et al., 1991Uncertainty assigned by TRC = 1.×10-7 atm; TRC
Quantity Value Units Method Reference Comment
Tc647. ± 2.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Pc217.75atmN/ASato, Watanabe, et al., 1991Uncertainty assigned by TRC = 0.05 atm; TRC
Pc217.72atmN/ABrunner, 1990Uncertainty assigned by TRC = 0.12 atm; TRC
Pc217.58atmN/AMorita, Sato, et al., 1989Uncertainty assigned by TRC = 0.25 atm; based on analysis of their obs. PVT and vapor pressure data some other data from literature; TRC
Pc217.75atmN/AAleksandrov, 1986Uncertainty assigned by TRC = 0.30 atm; TRC
Pc217.75atmN/ASifner, 1985Uncertainty assigned by TRC = 0.0001 atm; TRC
Quantity Value Units Method Reference Comment
ρc17.9mol/lN/ASato, Watanabe, et al., 1991Uncertainty assigned by TRC = 0.2 mol/l; TRC
ρc17.91mol/lN/AMorita, Sato, et al., 1989Uncertainty assigned by TRC = 0.083 mol/l; based on analysis of obs. PVT and vapor pressure data; TRC
ρc17.9mol/lN/AAleksandrov, 1986Uncertainty assigned by TRC = 0.2 mol/l; TRC
ρc17.9mol/lN/ASifner, 1985Uncertainty assigned by TRC = 0.2 mol/l; TRC

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
379. to 573.3.55388643.748-198.043Liu and Lindsay, 1970Coefficents calculated by NIST from author's data.
273. to 303.5.396501838.675-31.737Bridgeman and Aldrich, 1964Coefficents calculated by NIST from author's data.
304. to 333.5.198181733.926-39.485Bridgeman and Aldrich, 1964Coefficents calculated by NIST from author's data.
334. to 363.5.07111659.793-45.854Bridgeman and Aldrich, 1964Coefficents calculated by NIST from author's data.
344. to 373.5.077831663.125-45.622Bridgeman and Aldrich, 1964Coefficents calculated by NIST from author's data.
293. to 343.6.203922354.7317.559Gubkov, Fermor, et al., 1964Coefficents calculated by NIST from author's data.
255.9 to 373.4.64861435.264-64.848Stull, 1947Coefficents calculated by NIST from author's data.

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, Vibrational and/or electronic energy levels, Gas Chromatography, 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
MS - José A. Martinho Simões

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.

Reactions 1 to 50

Chlorine anion + Water = (Chlorine anion • Water)

By formula: Cl- + H2O = (Cl- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°15. ± 5.kcal/molAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°19. ± 3.cal/mol*KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrG°9. ± 4.kcal/molAVGN/AAverage of 9 values; Individual data points

(Hydronium cation • 2Water) + Water = (Hydronium cation • 3Water)

By formula: (H3O+ • 2H2O) + H2O = (H3O+ • 3H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°17.3 ± 0.9kcal/molAVGN/AAverage of 9 out of 16 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°28. ± 2.cal/mol*KAVGN/AAverage of 6 out of 9 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrG°9.4kcal/molFABierbaum, Golde, et al., 1976gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
9.1300.HPMSArifov, Pozharov, et al., 1971gas phase; M
9.2296.SAMSPuckett and Teague, 1971gas phase; M
8.4300.PHPMSGood, Durden, et al., 1970gas phase; M
8.3307.PHPMSGood, Durden, et al., 1970, 2gas phase; M

CH2OH+ + Water = (CH2OH+ • Water)

By formula: CH3O+ + H2O = (CH3O+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°28.5kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; switching reaction(H3O+)H2O; Davidson, Sunner J., et al., 1979, Lias, Liebman, et al., 1984; M
ΔrH°27.9kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2O)2H+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Yamdagni and Kebarle, 1976, Wolf, Staley, et al., 1977; M
ΔrH°28.5kcal/molICRBerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrH°28.6kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrH°28.7kcal/molFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrS°26.9cal/mol*KN/ABerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrS°26.9cal/mol*KN/ABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrS°26.8cal/mol*KFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrG°20.4kcal/molICRBerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrG°20.5kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M

Hydronium cation + Water = (Hydronium cation • Water)

By formula: H3O+ + H2O = (H3O+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°32. ± 2.kcal/molAVGN/AAverage of 7 out of 14 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°28. ± 7.cal/mol*KAVGN/AAverage of 5 out of 7 values; Individual data points

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
8.1300.HPMSArifov, Pozharov, et al., 1971gas phase; M

(Hydronium cation • Water) + Water = (Hydronium cation • 2Water)

By formula: (H3O+ • H2O) + H2O = (H3O+ • 2H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°20. ± 1.kcal/molAVGN/AAverage of 7 out of 14 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°22. ± 4.cal/mol*KAVGN/AAverage of 5 out of 7 values; Individual data points

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
8.6300.HPMSArifov, Pozharov, et al., 1971gas phase; M

(Hydronium cation • 3Water) + Water = (Hydronium cation • 4Water)

By formula: (H3O+ • 3H2O) + H2O = (H3O+ • 4H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°13. ± 4.kcal/molAVGN/AAverage of 6 out of 9 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°24. ± 5.cal/mol*KAVGN/AAverage of 5 out of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrG°5.5kcal/molFABierbaum, Golde, et al., 1976gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
5.8293.ES/HPMSKlassen, Blades, et al., 1995gas phase; M
5.4296.SAMSPuckett and Teague, 1971gas phase; M
5.0300.PHPMSGood, Durden, et al., 1970gas phase; M
5.0307.PHPMSGood, Durden, et al., 1970, 2gas phase; M
7.0300.HPMSArifov, Pozharov, et al., 1971gas phase; M

NO3 anion + Water = (NO3 anion • Water)

By formula: NO3- + H2O = (NO3- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°14.60 ± 0.20kcal/molN/ALee, Keesee, et al., 1980gas phase; B,M
ΔrH°14.1 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°12.40kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
ΔrH°14.8kcal/molATMArnold and Qiu, 1984gas phase; Entropy change calculated or estimated; M
ΔrH°19.2kcal/molFABohringer, Fahey, et al., 1984gas phase; switching reaction(NO3-)H2O; Lee, Keesee, et al., 1980; M
Quantity Value Units Method Reference Comment
ΔrS°25.0cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
ΔrS°25.cal/mol*KN/AArnold and Qiu, 1984gas phase; Entropy change calculated or estimated; M
ΔrS°21.3cal/mol*KFABohringer, Fahey, et al., 1984gas phase; switching reaction(NO3-)H2O; Lee, Keesee, et al., 1980; M
ΔrS°19.1cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.20 ± 0.30kcal/molTDAsLee, Keesee, et al., 1980gas phase; B
ΔrG°7.10 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°7.30 ± 0.10kcal/molTDAsBanic and Iribarne, 1985gas phase; B
ΔrG°6.70kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
8.8250.ATMArnold and Qiu, 1984gas phase; Entropy change calculated or estimated; M
6.8296.FAFehsenfeld and Ferguson, 1974gas phase; M
7.0300.SAMSPayzant, Cunningham, et al., 1972gas phase; M

Nitrogen oxide anion + Water = (Nitrogen oxide anion • Water)

By formula: NO2- + H2O = (NO2- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°16. ± 4.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°20.3cal/mol*KPHPMSSieck, 1985gas phase; M
ΔrS°20.0cal/mol*KFABohringer, Fahey, et al., 1984gas phase; switching reaction(NO2-)H2O; Lee, Keesee, et al., 1980; M
ΔrS°23.8cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
ΔrS°21.cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°8.50 ± 0.20kcal/molTDAsSieck, 1985gas phase; B
ΔrG°8.50 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°8.1 ± 5.8kcal/molEndoPaulson and Dale, 1982gas phase; B
ΔrG°8.10 ± 0.20kcal/molTDAsLee, Keesee, et al., 1980gas phase; B
ΔrG°8.00kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
8.0296.FAFehsenfeld and Ferguson, 1974gas phase; M
8.4300.SAMSPayzant, Cunningham, et al., 1972gas phase; M

(Sodium ion (1+) • 3Water) + Water = (Sodium ion (1+) • 4Water)

By formula: (Na+ • 3H2O) + H2O = (Na+ • 4H2O)

Quantity Value Units Method Reference Comment
ΔrH°13.1 ± 0.9kcal/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°24. ± 3.cal/mol*KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrG°6.1kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
13.1 (+1.4,-0.) CIDDalleska, Tjelta, et al., 1994gas phase; guided ion beam CID, Na+ (3s0); M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
6.6293.ES/HPMSKlassen, Blades, et al., 1995gas phase; M
6.4300.HPMSBlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M

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

By formula: (Cl- • 2H2O) + H2O = (Cl- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12. ± 2.kcal/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°22.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°22.4cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°23.2cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.0 ± 0.5kcal/molAVGN/AAverage of 6 values; Individual data points

Iodide + Water = (Iodide • Water)

By formula: I- + H2O = (I- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°10.4 ± 0.7kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°15.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°19.3cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°16.3cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.5 ± 0.3kcal/molAVGN/AAverage of 6 values; Individual data points

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
5.3300.HPMSBanic and Iribarne, 1985gas phase; electric fields; M

(Iodide • Water) + Water = (Iodide • 2Water)

By formula: (I- • H2O) + H2O = (I- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°9.90 ± 0.20kcal/molTDAsKeesee and Castleman, 1980gas phase; B,M
ΔrH°9.50kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°9.50 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°9.8 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°9.8 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°17.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°20.3cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°19.0cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°4.0 ± 0.5kcal/molAVGN/AAverage of 6 values; Individual data points

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.1300.HPMSBanic and Iribarne, 1985gas phase; electric fields; M

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

By formula: (Cl- • H2O) + H2O = (Cl- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°13. ± 1.kcal/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°21.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°20.5cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°20.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°6.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
ΔrG°6.50kcal/molTDAsKeesee and Castleman, 1980gas phase; B
ΔrG°6.5 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°6.50kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°6.7kcal/molFAFehsenfeld and Ferguson, 1974gas phase; M

(CH2OH+ • Water) + Water = (CH2OH+ • 2Water)

By formula: (CH3O+ • H2O) + H2O = (CH3O+ • 2H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°21.5kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; M
ΔrH°19.9kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)2H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrH°19.8kcal/molFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)2H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrS°27.0cal/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase; M
ΔrS°26.2cal/mol*KN/ABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)2H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrS°26.3cal/mol*KFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)2H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrG°12.1kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)2H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M

(CH2OH+ • 2Water) + Water = (CH2OH+ • 3Water)

By formula: (CH3O+ • 2H2O) + H2O = (CH3O+ • 3H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°17.6kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; M
ΔrH°16.9kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)3H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrH°17.0kcal/molFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrS°25.5cal/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase; M
ΔrS°26.0cal/mol*KN/ABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)3H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrS°26.0cal/mol*KFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrG°9.1kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)3H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M

(Hydronium cation • 4Water) + Water = (Hydronium cation • 5Water)

By formula: (H3O+ • 4H2O) + H2O = (H3O+ • 5H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12. ± 2.kcal/molAVGN/AAverage of 5 out of 8 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°24. ± 4.cal/mol*KAVGN/AAverage of 4 out of 6 values; Individual data points

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.5293.ES/HPMSKlassen, Blades, et al., 1995gas phase; M

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

By formula: (Na+ • H2O) + H2O = (Na+ • 2H2O)

Quantity Value Units Method Reference Comment
ΔrH°19. ± 2.kcal/molAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°22.2cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
ΔrS°23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
19.6 (+1.4,-0.) CIDDalleska, Tjelta, et al., 1994gas phase; guided ion beam CID, Na+ (3s0); M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
10.0300.HPMSBlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M

(Sodium ion (1+) • 2Water) + Water = (Sodium ion (1+) • 3Water)

By formula: (Na+ • 2H2O) + H2O = (Na+ • 3H2O)

Quantity Value Units Method Reference Comment
ΔrH°14.9kcal/molHPMSTang, Lian, et al., 1976gas phase; M
ΔrH°15.8kcal/molHPMSDzidic and Kebarle, 1970gas phase; M
ΔrH°16.7 ± 1.4kcal/molCIDTRodgers and Armentrout, 2000RCD
ΔrH°16.1kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M
ΔrH°16. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°20.8cal/mol*KHPMSTang, Lian, et al., 1976gas phase; M
ΔrS°21.9cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
ΔrS°22.0cal/mol*KES/HPMSBlades, Klassen, et al., 1996gas phase; M
ΔrS°23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°9.5kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
16.8 (+1.4,-0.) CIDDalleska, Tjelta, et al., 1994gas phase; guided ion beam CID, Na+ (3s0); M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
9.4300.HPMSBlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M

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

By formula: (Cl- • 3H2O) + H2O = (Cl- • 4H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°10.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
ΔrH°9.70kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°10.6 ± 0.3kcal/molPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrH°10.90 ± 0.70kcal/molTDAsKeesee and Castleman, 1980gas phase; B,M
ΔrH°11.1 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°22.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°24.8cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°25.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3.8 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
ΔrG°3.50kcal/molTDAsKeesee and Castleman, 1980gas phase; B
ΔrG°3.40kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°4.0 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

(Nitrogen oxide anion • Water) + Water = (Nitrogen oxide anion • 2Water)

By formula: (NO2- • H2O) + H2O = (NO2- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°13.0 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°12.9 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
ΔrH°12.9 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrH°13.6kcal/molHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°26.4cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
ΔrS°23.7cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°6.00 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°5.8 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°5.80kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°6.1 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
5.9296.FAFehsenfeld and Ferguson, 1974gas phase; M
5.8300.SAMSPayzant, Cunningham, et al., 1972gas phase; M

(NH4+ • Water) + Water = (NH4+ • 2Water)

By formula: (H4N+ • H2O) + H2O = (H4N+ • 2H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°17.4kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; ΔrH?, Entropy change is questionable, appear out of line; M
ΔrH°13.7kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; Entropy change calculated or estimated; ΔrH of 12.4 kcal/mol from plot is too small; M
ΔrH°14.7kcal/molPHPMSPayzant, Cunningham, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°28.6cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; ΔrH?, Entropy change is questionable, appear out of line; M
ΔrS°22.0cal/mol*KN/AMeot-Ner (Mautner), 1984gas phase; Entropy change calculated or estimated; ΔrH of 12.4 kcal/mol from plot is too small; M
ΔrS°21.9cal/mol*KPHPMSPayzant, Cunningham, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°8.8kcal/molHPMSBanic and Iribarne, 1985gas phase; electric fields; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.6414.PHPMSMeot-Ner (Mautner), 1984gas phase; Entropy change calculated or estimated; ΔrH of 12.4 kcal/mol from plot is too small; M

C16H34OP2Ru (solution) + Diphenylamine (solution) = C28H43NP2Ru (solution) + Water (solution)

By formula: C16H34OP2Ru (solution) + C12H11N (solution) = C28H43NP2Ru (solution) + H2O (solution)

Quantity Value Units Method Reference Comment
ΔrH°1.2 ± 0.1kcal/molEqSBryndza, Fong, et al., 1987solvent: Tetrahydrofuran; In a series of reactions involving similar ruthenium complexes, the reaction enthalpy was identified with the reaction Gibbs energy, since the entropy values are expected to be small Bryndza, Fong, et al., 1987. For this reaction, however a van't Hoff plot could be used. Temperature range: 293-328 K; MS
ΔrH°4.71kcal/molEqSBryndza, Fong, et al., 1987solvent: Benzene; The reaction enthalpy was identified with the reaction Gibbs energy, since the the entropy is expected to be small Bryndza, Fong, et al., 1987; MS

MeCO2 anion + Water = (MeCO2 anion • Water)

By formula: C2H3O2- + H2O = (C2H3O2- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°16.40 ± 0.80kcal/molTDAsWincel, 2008gas phase; B
ΔrH°15.9 ± 1.0kcal/molN/AMeot-ner, Elmore, et al., 1999gas phase; B
ΔrH°16.0 ± 1.0kcal/molN/AMeot-Ner and Sieck, 1986gas phase; B,M
ΔrH°16.4 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°15.8kcal/molPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°20.3cal/mol*KPHPMSMeot-ner, 1988gas phase; M
ΔrS°22.5cal/mol*KPHPMSMeot-Ner and Sieck, 1986gas phase; ion given as C2H3COO- in paper by error; M
Quantity Value Units Method Reference Comment
ΔrG°9.0 ± 1.4kcal/molN/AWincel, 2008gas phase; B
ΔrG°9.52kcal/molTDAsMeot-ner, Elmore, et al., 1999gas phase; B
ΔrG°9.3 ± 1.6kcal/molTDAsMeot-Ner and Sieck, 1986gas phase; B
ΔrG°9.40 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M

(Iodide • 2Water) + Water = (Iodide • 3Water)

By formula: (I- • 2H2O) + H2O = (I- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°9.30 ± 0.30kcal/molTDAsKeesee and Castleman, 1980gas phase; B,M
ΔrH°8.5 ± 2.3kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°9.20 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°9.4 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°9.4 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°20.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°21.0cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°21.3cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3.00kcal/molTDAsKeesee and Castleman, 1980gas phase; B
ΔrG°3.10 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°3.3 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

C2H5NaO (cr) + 0.5(Sulfuric Acid • 1100Water) (solution) = Ethanol (solution) + 0.5sodium sulphate (solution)

By formula: C2H5NaO (cr) + 0.5(H2O4S • 1100H2O) (solution) = C2H6O (solution) + 0.5Na2O4S (solution)

Quantity Value Units Method Reference Comment
ΔrH°-28.30 ± 0.91kcal/molRSCBlanchard, Joly, et al., 1974solvent: Sulphuric acid aqueous solution; The reaction enthalpy relies on -2.53 kcal/mol for the enthalpy of solution of EtOH(l) and on 9.97±0.04 for the enthalpy of solution of Na2SO4(cr) Blanchard, Joly, et al., 1974. A value of -117.3 ± 1.4 kcal/mol was derived in Blanchard, Joly, et al., 1974 for the enthalpy of formation. However, this value is affected by a calculation error. Also, the authors have not accounted for the acid dilution (this correction could not be made in the present database, due to lack of information). These problems were also noted in the data compilations Tel'noi and Rabinovich, 1980 and Wagman, Evans W.H., et al., 1982, where the values quoted for the enthalpy of formation, which rely on the experimental data reported in Blanchard, Joly, et al., 1974, are -98.0 ± 1.0 kcal/mol and -98.90 kcal/mol, respectively. See also comments in Liebman, Martinho Simões, et al., 1995; MS

Potassium ion (1+) + Water = (Potassium ion (1+) • Water)

By formula: K+ + H2O = (K+ • H2O)

Quantity Value Units Method Reference Comment
ΔrH°16.9kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
ΔrH°16. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrH°19.4 ± 2.5kcal/molMSBurdett and Hayhurst, 1982gas phase; flame source, about 1600 K; M
ΔrH°17.9kcal/molHPMSSearles and Kebarle, 1969gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°19.9cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M
ΔrS°23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrS°21.3cal/mol*KMSBurdett and Hayhurst, 1982gas phase; flame source, about 1600 K; M
ΔrS°21.6cal/mol*KHPMSSearles and Kebarle, 1969gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
9.0300.HPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
0.4840.MSChupka, 1959gas phase; Knudsen cell, 840+-50K; M

(Bromine anion • Water) + Water = (Bromine anion • 2Water)

By formula: (Br- • H2O) + H2O = (Br- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°11.60 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°12.20kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°12.3 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°12.3 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°18.0cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°22.9cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°6.2 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°5.4 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°5.40kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°5.7 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

CN- + Water = (CN- • Water)

By formula: CN- + H2O = (CN- • H2O)

Quantity Value Units Method Reference Comment
ΔrH°12.70 ± 0.80kcal/molTDAsLarson, Szulejko, et al., 1988gas phase; B,M
ΔrH°14.6 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,B,M,M
ΔrH°13.80kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
ΔrH°14.6kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
Quantity Value Units Method Reference Comment
ΔrS°19.6cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
ΔrS°18.cal/mol*KPHPMSLarson, Szulejko, et al., 1988gas phase; M
ΔrS°19.6cal/mol*KPHPMSMeot-ner, 1988gas phase; M
ΔrS°19.6cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
ΔrS°19.8cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.30 ± 0.20kcal/molTDAsLarson, Szulejko, et al., 1988gas phase; B
ΔrG°8.7 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B
ΔrG°8.7 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B
ΔrG°7.90kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B

(Bromine anion • 2Water) + Water = (Bromine anion • 3Water)

By formula: (Br- • 2H2O) + H2O = (Br- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°11.40 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°6.90kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°11.5 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°11.5 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°22.5cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°24.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°4.7 ± 1.1kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°4.1 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°4.10kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°4.4 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

(Nitrogen oxide anion • 2Water) + Water = (Nitrogen oxide anion • 3Water)

By formula: (NO2- • 2H2O) + H2O = (NO2- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°11.5 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°10.4 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
ΔrH°10.4 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrH°11.7kcal/molHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°25.8cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
ΔrS°21.2cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°4.50 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°4.0 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°4.10kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°4.5 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

Bromine anion + Water = (Bromine anion • Water)

By formula: Br- + H2O = (Br- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12.70kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°11.70 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°12.60kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
ΔrH°12.7kcal/molHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°14.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°18.4cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
ΔrS°19.8cal/mol*KMSBurdett and Hayhurst, 1982gas phase; FLAME SOURCE, 1600 K; M
Quantity Value Units Method Reference Comment
ΔrG°7.30 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°7.0 ± 2.8kcal/molTDAsBurdett and Hayhurst, 1982gas phase; B
ΔrG°7.0 ± 2.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B

CH2N+ + Water = (CH2N+ • Water)

By formula: CH2N+ + H2O = (CH2N+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°27.4kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
ΔrH°29.6kcal/molICRBerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrS°24.2cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
ΔrS°28.8cal/mol*KN/ABerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
21.0300.ICRBerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M

Hydroxyl anion + Water = (Hydroxyl anion • Water)

By formula: HO- + H2O = (HO- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°27.0 ± 0.9kcal/molAVGN/AAverage of 3 out of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°28.1cal/mol*KPHPMSPaul and Kebarle, 1990gas phase; M
ΔrS°21.8cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; deuterated; M
ΔrS°20.8cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
ΔrS°19.1cal/mol*KPHPMSArshadi and Kebarle, 1970gas phase; deuterated; M

HO- + Water = (HO- • Water)

By formula: HO- + H2O = (HO- • H2O)

Quantity Value Units Method Reference Comment
ΔrH°28. ± 7.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrG°19.2 ± 1.0kcal/molTDAsPaul and Kebarle, 1990gas phase; B
ΔrG°20.1 ± 1.6kcal/molTDEqMeot-Ner and Sieck, 1986gas phase; B
ΔrG°20.0 ± 1.4kcal/molTDAsMeot-Ner (Mautner) and Speller, 1986gas phase; B
ΔrG°18.60kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B

(Fluorine anion • Water) + Water = (Fluorine anion • 2Water)

By formula: (F- • H2O) + H2O = (F- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°19.20 ± 0.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Stated electron affinity is the Vertical Detachment Energy; B,M
ΔrH°16.6 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°16.6 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°22.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°18.7cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°12.5 ± 1.6kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Stated electron affinity is the Vertical Detachment Energy; B
ΔrG°11.0 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°11.00kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B

(MeCO2 anion • 2Water) + Water = (MeCO2 anion • 3Water)

By formula: (C2H3O2- • 2H2O) + H2O = (C2H3O2- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°11.8 ± 1.0kcal/molN/AMeot-ner, Elmore, et al., 1999gas phase; B
ΔrH°12.2 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°11.8kcal/molPHPMSMeot-ner, 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°20.cal/mol*KN/AMeot-ner, 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°5.84kcal/molTDAsMeot-ner, Elmore, et al., 1999gas phase; B
ΔrG°5.20 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°5.9kcal/molPHPMSMeot-ner, 1988gas phase; Entropy change calculated or estimated; M

(Bromine anion • 3Water) + Water = (Bromine anion • 4Water)

By formula: (Br- • 3H2O) + H2O = (Br- • 4H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°11.00 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°6.2 ± 2.3kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°10.9 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°26.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°26.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3.10 ± 0.70kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°2.90kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°3.3 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

O3P- + Water = (O3P- • Water)

By formula: O3P- + H2O = (O3P- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12.90 ± 0.30kcal/molTDAsKeesee and Castleman Jr., 1989gas phase; Not (HO)2PO2-. See also Blades, Ho, et al., 1996 : (HO)2PO2- -> PO3- + HOH, Eact ca. 55 kcal/mol.; B,M,M
ΔrH°12.6kcal/molES/HPMSBlades, Ho, et al., 1996, 2gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°20.8cal/mol*KES/HPMSBlades, Ho, et al., 1996, 2gas phase; M
ΔrS°22.2cal/mol*KHPMSKeesee and Castleman Jr., 1989gas phase; M
ΔrS°20.8cal/mol*KHPMSKeesee and Castleman Jr., 1989gas phase; deuterated; M
Quantity Value Units Method Reference Comment
ΔrG°6.3 ± 1.2kcal/molTDAsKeesee and Castleman Jr., 1989gas phase; Not (HO)2PO2-. See also Blades, Ho, et al., 1996 : (HO)2PO2- -> PO3- + HOH, Eact ca. 55 kcal/mol.; B
ΔrG°6.4kcal/molES/HPMSBlades, Ho, et al., 1996, 2gas phase; M

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

By formula: Na+ + H2O = (Na+ • H2O)

Quantity Value Units Method Reference Comment
ΔrH°24.0kcal/molHPMSDzidic and Kebarle, 1970gas phase; M
ΔrH°21.0 ± 1.4kcal/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
ΔrH°19.6 ± 1.4kcal/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
ΔrH°22.7 ± 1.9kcal/molCIDTRodgers and Armentrout, 2000RCD
ΔrH°26.5kcal/molMSBurdett and Hayhurst, 1982gas phase; flame source, 1600 K; M
Quantity Value Units Method Reference Comment
ΔrS°21.5cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
ΔrS°22.cal/mol*KMSBurdett and Hayhurst, 1982gas phase; flame source, 1600 K; M

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
22.6 (+1.8,-0.) CIDDalleska, Tjelta, et al., 1994gas phase; guided ion beam CID, Na+ (3s0); M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
15.7298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

(Potassium ion (1+) • 2Water) + Water = (Potassium ion (1+) • 3Water)

By formula: (K+ • 2H2O) + H2O = (K+ • 3H2O)

Quantity Value Units Method Reference Comment
ΔrH°13.0kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M
ΔrH°14. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrH°13.2kcal/molHPMSSearles and Kebarle, 1969gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°22.5cal/mol*KES/HPMSBlades, Klassen, et al., 1996gas phase; M
ΔrS°23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrS°23.0cal/mol*KHPMSSearles and Kebarle, 1969gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°6.3kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
6.6300.HPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M

(MeCO2 anion • Water) + Water = (MeCO2 anion • 2Water)

By formula: (C2H3O2- • H2O) + H2O = (C2H3O2- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12.9 ± 1.0kcal/molN/AMeot-ner, Elmore, et al., 1999gas phase; B
ΔrH°13.8 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°12.8kcal/molPHPMSMeot-ner, 1988gas phase; M
ΔrH°12.9kcal/molPHPMSMeot-Ner and Sieck, 1986gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°19.1cal/mol*KPHPMSMeot-ner, 1988gas phase; M
ΔrS°20.5cal/mol*KPHPMSMeot-Ner and Sieck, 1986gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.00kcal/molTDAsMeot-ner, Elmore, et al., 1999gas phase; B
ΔrG°6.80 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M

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

By formula: (Cl- • 6H2O) + H2O = (Cl- • 7H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°8.1 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B
ΔrH°6.90kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°8.1kcal/molPHPMSHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°20.cal/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°2.1 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B

Rubidium ion (1+) + Water = (Rubidium ion (1+) • Water)

By formula: Rb+ + H2O = (Rb+ • H2O)

Quantity Value Units Method Reference Comment
ΔrH°15.9kcal/molHPMSDzidic and Kebarle, 1970gas phase; M
ΔrH°16. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrH°16.0kcal/molMSBurdett and Hayhurst, 1982gas phase; flame source, about 1600 K; M
Quantity Value Units Method Reference Comment
ΔrS°21.2cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
ΔrS°23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrS°20.1cal/mol*KMSBurdett and Hayhurst, 1982gas phase; flame source, about 1600 K; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
9.4300.HPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M

(NO3 anion • Water) + Water = (NO3 anion • 2Water)

By formula: (NO3- • H2O) + H2O = (NO3- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12.2 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°14.3kcal/molHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°30.3cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.20 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°5.20 ± 0.10kcal/molTDAsBanic and Iribarne, 1985gas phase; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
5.2301.HPMSBanic and Iribarne, 1985gas phase; electric fields; M
5.0296.FAFehsenfeld and Ferguson, 1974gas phase; M

C4H6N+ + Water = (C4H6N+ • Water)

By formula: C4H6N+ + H2O = (C4H6N+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°14.0kcal/molPHPMSNicol, Sunner, et al., 1988gas phase; M
ΔrH°13.8kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
ΔrH°16.kcal/molPHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M
Quantity Value Units Method Reference Comment
ΔrS°23.3cal/mol*KPHPMSNicol, Sunner, et al., 1988gas phase; M
ΔrS°22.0cal/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
ΔrS°32.cal/mol*KN/AMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.9344.PHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M

C2H2F3O2+ + Water = (C2H2F3O2+ • Water)

By formula: C2H2F3O2+ + H2O = (C2H2F3O2+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°28.3kcal/molICRLarson and McMahon, 1982gas phase; From thermochemical cycle(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
ΔrS°23.3cal/mol*KN/ALarson and McMahon, 1982gas phase; From thermochemical cycle(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
21.4309.ICRLarson and McMahon, 1982gas phase; From thermochemical cycle(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C4H5O+ + Water = (C4H5O+ • Water)

By formula: C4H5O+ + H2O = (C4H5O+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°10.4kcal/molPHPMSNicol, Sunner, et al., 1988gas phase; M
ΔrH°10.2kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
ΔrH°16.kcal/molPHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M
Quantity Value Units Method Reference Comment
ΔrS°20.cal/mol*KPHPMSNicol, Sunner, et al., 1988gas phase; M
ΔrS°19.7cal/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
ΔrS°32.cal/mol*KN/AMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.2382.PHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M

(Fluorine anion • 2Water) + Water = (Fluorine anion • 3Water)

By formula: (F- • 2H2O) + H2O = (F- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°15.30 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°13.7 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°13.7 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°20.4cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°8.4 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°7.6 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°7.60kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B

(Hydroxyl anion • Water) + Water = (Hydroxyl anion • 2Water)

By formula: (HO- • H2O) + H2O = (HO- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°17.6kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; deuterated; M
ΔrH°18.kcal/molCIDHierl and Paulson, 1984gas phase; M
ΔrH°17.9kcal/molHPMSPayzant, Yamdagni, et al., 1971gas phase; M
ΔrH°16.4kcal/molPHPMSArshadi and Kebarle, 1970gas phase; deuterated; M
ΔrH°23.kcal/molCIDDePaz, Giardini, et al., 1970gas phase; deuterated; M
Quantity Value Units Method Reference Comment
ΔrS°21.4cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; deuterated; M
ΔrS°21.2cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
ΔrS°19.3cal/mol*KPHPMSArshadi and Kebarle, 1970gas phase; deuterated; M

C2H4F3O+ + Water = (C2H4F3O+ • Water)

By formula: C2H4F3O+ + H2O = (C2H4F3O+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°30.5kcal/molICRLarson and McMahon, 1982gas phase; switching reaction(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
ΔrS°23.8cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
23.4309.ICRLarson and McMahon, 1982gas phase; switching reaction(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas Chromatography, 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:   C2ν     Symmetry Number σ = 2
 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase
a1 1 Sym str 3657  A 3656.65 gas 3654 gas
a1 2 Bend 1595  A 1594.59 gas
b1 3 Anti str 3756  A 3755.79 gas

Source: Shimanouchi, 1972

Notes

A0~1 cm-1 uncertainty

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedApiezon L130.317.Landault and Guiochon, 1964Teflon-Haloport; Column length: 2.26 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101319.Zenkevich, 200525. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone327.Zenkevich, Korolenko, et al., 1995Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryPolyethylene Glycol1039.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillaryDB-Wax1066.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Vibrational and/or electronic energy levels, Gas Chromatography, Notes

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

Cox, Wagman, et al., 1984
Cox, J.D.; Wagman, D.D.; Medvedev, V.A., CODATA Key Values for Thermodynamics, Hemisphere Publishing Corp., New York, 1984, 1. [all data]

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Sato, Watanabe, et al., 1991
Sato, H.; Watanabe, K.; Levelt Sengers, J.M.H.; Gallagher, J.S.; Hill, P.G.; Straub, J.; Wagner, W., Sixteen Thousand Evaluated Experimental Thermodynamic Property Data for Water and Steam, J. Phys. Chem. Ref. Data, 1991, 20, 1023. [all data]

Brunner, 1990
Brunner, E., Fluid Mixtures at High Pressures. 9. Phase Separation and Critical Phenomena in 23 (n-Alkane + Water) Mixtures., J. Chem. Thermodyn., 1990, 22, 335. [all data]

Morita, Sato, et al., 1989
Morita, T.; Sato, H.; Uematsu, M.; Watanabe, K., PVT Properties and Vapor-Pressures of Ordinary Water Substance in the Critical Region, Physica A: (Amsterdam), 1989, 156, 436. [all data]

Aleksandrov, 1986
Aleksandrov, A.A., Critical Parameters of Ordinary and Heavy Water, Teploenergetika, 1986, No. 1, 74. [all data]

Sifner, 1985
Sifner, O., Recommended Values of Critical Parameters of Ordinary and Heavy Water, Chem. Listy, 1985, 79, 199. [all data]

Liu and Lindsay, 1970
Liu, C.-T.; Lindsay, W.T., Jr., Vapor Pressure of D2O from 106 to 300 ºC, J. Chem. Eng. Data, 1970, 15, 4, 510-513, https://doi.org/10.1021/je60047a015 . [all data]

Bridgeman and Aldrich, 1964
Bridgeman, O.C.; Aldrich, E.W., Vapor Pressure Tables for Water, J. Heat Transfer, 1964, 86, 2, 279-286, https://doi.org/10.1115/1.3687121 . [all data]

Gubkov, Fermor, et al., 1964
Gubkov, A.N.; Fermor, N.A.; Smirnov, N.I., Vapor Pressure of Mono-Poly Systems, Zh. Prikl. Khim. (Leningrad), 1964, 37, 2204-2210. [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Bierbaum, Golde, et al., 1976
Bierbaum, V.M.; Golde, M.F.; Kaufman, F., Flowing Afterglow Studies of Hydronium Ion Clustering Including Diffusion Effects, J. Chem. Phys., 1976, 65, 7, 2715, https://doi.org/10.1063/1.433415 . [all data]

Arifov, Pozharov, et al., 1971
Arifov, U.A.; Pozharov, S.L.; Chernov, I.G., High Energy Chem., 1971, 5, 1. [all data]

Puckett and Teague, 1971
Puckett, L.J.; Teague, A.W., Production of H3O+.nH2O from NO+ Precursor in NO - H2O Gas Mixtures, J. Chem. Phys., 1971, 54, 6, 2564, https://doi.org/10.1063/1.1675213 . [all data]

Good, Durden, et al., 1970
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Notes

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