Water

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

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

Quantity Value Units Method Reference Comment
Δfgas-57.7978 ± 0.0096kcal/molReviewCox, Wagman, et al., 1984CODATA Review value
Δfgas-57.799kcal/molReviewChase, 1998Data last reviewed in March, 1979
Quantity Value Units Method Reference Comment
gas,1 bar45.1326 ± 0.0024cal/mol*KReviewCox, Wagman, et al., 1984CODATA Review value
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. - 1700.1700. - 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, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

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

Quantity Value Units Method Reference Comment
Δfliquid-68.3150 ± 0.0096kcal/molReviewCox, Wagman, et al., 1984CODATA Review value
Δfliquid-68.315kcal/molReviewChase, 1998Data last reviewed in March, 1979
Quantity Value Units Method Reference Comment
liquid16.72 ± 0.007cal/mol*KReviewCox, Wagman, et al., 1984CODATA Review value
Quantity Value Units Method Reference Comment
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. - 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, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

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

Data compiled as indicated in comments:
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. - 573.3.55388643.748-198.043Liu and Lindsay, 1970Coefficents calculated by NIST from author's data.
273. - 303.5.396501838.675-31.737Bridgeman and Aldrich, 1964Coefficents calculated by NIST from author's data.
304. - 333.5.198181733.926-39.485Bridgeman and Aldrich, 1964Coefficents calculated by NIST from author's data.
334. - 363.5.07111659.793-45.854Bridgeman and Aldrich, 1964Coefficents calculated by NIST from author's data.
344. - 373.5.077831663.125-45.622Bridgeman and Aldrich, 1964Coefficents calculated by NIST from author's data.
293. - 343.6.203922354.7317.559Gubkov, Fermor, et al., 1964Coefficents calculated by NIST from author's data.
255.9 - 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, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

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

Data compiled as indicated in comments:
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
Δr15. ± 5.kcal/molAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Δr19. ± 3.cal/mol*KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Δr9. ± 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
Δr17.3 ± 0.9kcal/molAVGN/AAverage of 9 out of 16 values; Individual data points
Quantity Value Units Method Reference Comment
Δr28. ± 2.cal/mol*KAVGN/AAverage of 6 out of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Δr9.4kcal/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
Δr28.5kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; switching reaction(H3O+)H2O; Davidson, Sunner J., et al., 1979, Lias, Liebman, et al., 1984; M
Δr27.9kcal/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
Δr28.5kcal/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
Δr28.6kcal/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
Δr28.7kcal/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
Δr26.9cal/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
Δr26.9cal/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
Δr26.8cal/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
Δr20.4kcal/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
Δr20.5kcal/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
Δr32. ± 2.kcal/molAVGN/AAverage of 7 out of 14 values; Individual data points
Quantity Value Units Method Reference Comment
Δr28. ± 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
Δr20. ± 1.kcal/molAVGN/AAverage of 7 out of 14 values; Individual data points
Quantity Value Units Method Reference Comment
Δr22. ± 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
Δr13. ± 4.kcal/molAVGN/AAverage of 6 out of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Δr24. ± 5.cal/mol*KAVGN/AAverage of 5 out of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Δr5.5kcal/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
Δr14.60 ± 0.20kcal/molN/ALee, Keesee, et al., 1980gas phase; B,M
Δr14.1 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
Δr12.40kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
Δr14.8kcal/molATMArnold and Qiu, 1984gas phase; Entropy change calculated or estimated; M
Δr19.2kcal/molFABohringer, Fahey, et al., 1984gas phase; switching reaction(NO3-)H2O; Lee, Keesee, et al., 1980; M
Quantity Value Units Method Reference Comment
Δr25.0cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
Δr25.cal/mol*KN/AArnold and Qiu, 1984gas phase; Entropy change calculated or estimated; M
Δr21.3cal/mol*KFABohringer, Fahey, et al., 1984gas phase; switching reaction(NO3-)H2O; Lee, Keesee, et al., 1980; M
Δr19.1cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
Δr7.20 ± 0.30kcal/molTDAsLee, Keesee, et al., 1980gas phase; B
Δr7.10 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
Δr7.30 ± 0.10kcal/molTDAsBanic and Iribarne, 1985gas phase; B
Δr6.70kcal/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
Δr16. ± 4.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δr20.3cal/mol*KPHPMSSieck, 1985gas phase; M
Δr20.0cal/mol*KFABohringer, Fahey, et al., 1984gas phase; switching reaction(NO2-)H2O; Lee, Keesee, et al., 1980; M
Δr23.8cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
Δr21.cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
Δr8.50 ± 0.20kcal/molTDAsSieck, 1985gas phase; B
Δr8.50 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
Δr8.1 ± 5.8kcal/molEndoPaulson and Dale, 1982gas phase; B
Δr8.10 ± 0.20kcal/molTDAsLee, Keesee, et al., 1980gas phase; B
Δr8.00kcal/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
Δr13.1 ± 0.9kcal/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Δr24. ± 3.cal/mol*KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δr6.1kcal/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
Δr12. ± 2.kcal/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Δr22.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr22.4cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
Δr23.2cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
Δr5.0 ± 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
Δr10.4 ± 0.7kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δr15.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr19.3cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
Δr16.3cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
Δr5.5 ± 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
Δr9.90 ± 0.20kcal/molTDAsKeesee and Castleman, 1980gas phase; B,M
Δr9.50kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
Δr9.50 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr9.8 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr9.8 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
Δr17.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr20.3cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
Δr19.0cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
Δr4.0 ± 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
Δr13. ± 1.kcal/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Δr21.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr20.5cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
Δr20.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
Δr6.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
Δr6.50kcal/molTDAsKeesee and Castleman, 1980gas phase; B
Δr6.5 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr6.50kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
Δr6.7kcal/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
Δr21.5kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; M
Δr19.9kcal/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
Δr19.8kcal/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
Δr27.0cal/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase; M
Δr26.2cal/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
Δr26.3cal/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
Δr12.1kcal/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
Δr17.6kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; M
Δr16.9kcal/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
Δr17.0kcal/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
Δr25.5cal/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase; M
Δr26.0cal/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
Δr26.0cal/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
Δr9.1kcal/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
Δr12. ± 2.kcal/molAVGN/AAverage of 5 out of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Δr24. ± 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
Δr19. ± 2.kcal/molAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Δr22.2cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
Δr23.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
Δr14.9kcal/molHPMSTang, Lian, et al., 1976gas phase; M
Δr15.8kcal/molHPMSDzidic and Kebarle, 1970gas phase; M
Δr16.7 ± 1.4kcal/molCIDTRodgers and Armentrout, 2000RCD
Δr16.1kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M
Δr16. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr20.8cal/mol*KHPMSTang, Lian, et al., 1976gas phase; M
Δr21.9cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
Δr22.0cal/mol*KES/HPMSBlades, Klassen, et al., 1996gas phase; M
Δr23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr9.5kcal/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
Δr10.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
Δr9.70kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
Δr10.6 ± 0.3kcal/molPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr10.90 ± 0.70kcal/molTDAsKeesee and Castleman, 1980gas phase; B,M
Δr11.1 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr24.8cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
Δr25.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
Δr3.8 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
Δr3.50kcal/molTDAsKeesee and Castleman, 1980gas phase; B
Δr3.40kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
Δr4.0 ± 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
Δr13.0 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
Δr12.9 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
Δr12.9 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
Δr13.6kcal/molHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Δr26.4cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
Δr23.7cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
Δr6.00 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
Δr5.8 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr5.80kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
Δr6.1 ± 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
Δr17.4kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; ΔrH?, Entropy change is questionable, appear out of line; M
Δr13.7kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; Entropy change calculated or estimated; ΔrH of 12.4 kcal/mol from plot is too small; M
Δr14.7kcal/molPHPMSPayzant, Cunningham, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr28.6cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; ΔrH?, Entropy change is questionable, appear out of line; M
Δr22.0cal/mol*KN/AMeot-Ner (Mautner), 1984gas phase; Entropy change calculated or estimated; ΔrH of 12.4 kcal/mol from plot is too small; M
Δr21.9cal/mol*KPHPMSPayzant, Cunningham, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr8.8kcal/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
Δr1.2 ± 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
Δr4.71kcal/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
Δr16.40 ± 0.80kcal/molTDAsWincel, 2008gas phase; B
Δr15.9 ± 1.0kcal/molN/AMeot-ner, Elmore, et al., 1999gas phase; B
Δr16.0 ± 1.0kcal/molN/AMeot-Ner and Sieck, 1986gas phase; B,M
Δr16.4 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
Δr15.8kcal/molPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr20.3cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Δr22.5cal/mol*KPHPMSMeot-Ner and Sieck, 1986gas phase; ion given as C2H3COO- in paper by error; M
Quantity Value Units Method Reference Comment
Δr9.0 ± 1.4kcal/molN/AWincel, 2008gas phase; B
Δr9.52kcal/molTDAsMeot-ner, Elmore, et al., 1999gas phase; B
Δr9.3 ± 1.6kcal/molTDAsMeot-Ner and Sieck, 1986gas phase; B
Δr9.40 ± 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
Δr9.30 ± 0.30kcal/molTDAsKeesee and Castleman, 1980gas phase; B,M
Δr8.5 ± 2.3kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
Δr9.20 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr9.4 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr9.4 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
Δr20.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr21.0cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
Δr21.3cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
Δr3.00kcal/molTDAsKeesee and Castleman, 1980gas phase; B
Δr3.10 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr3.3 ± 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
Δr-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
Δr16.9kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Δr16. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
Δr19.4 ± 2.5kcal/molMSBurdett and Hayhurst, 1982gas phase; flame source, about 1600 K; M
Δr17.9kcal/molHPMSSearles and Kebarle, 1969gas phase; M
Quantity Value Units Method Reference Comment
Δr19.9cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M
Δr23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
Δr21.3cal/mol*KMSBurdett and Hayhurst, 1982gas phase; flame source, about 1600 K; M
Δr21.6cal/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
Δr11.60 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr12.20kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
Δr12.3 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr12.3 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
Δr18.0cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr22.9cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
Δr6.2 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr5.4 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr5.40kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
Δr5.7 ± 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
Δr12.70 ± 0.80kcal/molTDAsLarson, Szulejko, et al., 1988gas phase; B,M
Δr14.6 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,B,M,M
Δr13.80kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
Δr14.6kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
Quantity Value Units Method Reference Comment
Δr19.6cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
Δr18.cal/mol*KPHPMSLarson, Szulejko, et al., 1988gas phase; M
Δr19.6cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Δr19.6cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Δr19.8cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
Δr7.30 ± 0.20kcal/molTDAsLarson, Szulejko, et al., 1988gas phase; B
Δr8.7 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B
Δr8.7 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B
Δr7.90kcal/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
Δr11.40 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr6.90kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
Δr11.5 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr11.5 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.5cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr24.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
Δr4.7 ± 1.1kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr4.1 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr4.10kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
Δr4.4 ± 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
Δr11.5 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
Δr10.4 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
Δr10.4 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
Δr11.7kcal/molHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Δr25.8cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
Δr21.2cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
Δr4.50 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
Δr4.0 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr4.10kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
Δr4.5 ± 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
Δr12.70kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
Δr11.70 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr12.60kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Δr12.7kcal/molHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr14.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr18.4cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Δr19.8cal/mol*KMSBurdett and Hayhurst, 1982gas phase; FLAME SOURCE, 1600 K; M
Quantity Value Units Method Reference Comment
Δr7.30 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr7.0 ± 2.8kcal/molTDAsBurdett and Hayhurst, 1982gas phase; B
Δr7.0 ± 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
Δr27.4kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
Δr29.6kcal/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
Δr24.2cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
Δr28.8cal/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
Δr27.0 ± 0.9kcal/molAVGN/AAverage of 3 out of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Δr28.1cal/mol*KPHPMSPaul and Kebarle, 1990gas phase; M
Δr21.8cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; deuterated; M
Δr20.8cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Δr19.1cal/mol*KPHPMSArshadi and Kebarle, 1970gas phase; deuterated; M

HO- + Water = (HO- • Water)

By formula: HO- + H2O = (HO- • H2O)

Quantity Value Units Method Reference Comment
Δr28. ± 7.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δr19.2 ± 1.0kcal/molTDAsPaul and Kebarle, 1990gas phase; B
Δr20.1 ± 1.6kcal/molTDEqMeot-Ner and Sieck, 1986gas phase; B
Δr20.0 ± 1.4kcal/molTDAsMeot-Ner (Mautner) and Speller, 1986gas phase; B
Δr18.60kcal/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
Δr19.20 ± 0.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Stated electron affinity is the Vertical Detachment Energy; B,M
Δr16.6 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr16.6 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr18.7cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
Δr12.5 ± 1.6kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Stated electron affinity is the Vertical Detachment Energy; B
Δr11.0 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr11.00kcal/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
Δr11.8 ± 1.0kcal/molN/AMeot-ner, Elmore, et al., 1999gas phase; B
Δr12.2 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
Δr11.8kcal/molPHPMSMeot-ner, 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr20.cal/mol*KN/AMeot-ner, 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr5.84kcal/molTDAsMeot-ner, Elmore, et al., 1999gas phase; B
Δr5.20 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
Δr5.9kcal/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
Δr11.00 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr6.2 ± 2.3kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
Δr10.9 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
Δr26.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr26.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
Δr3.10 ± 0.70kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr2.90kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
Δr3.3 ± 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
Δr12.90 ± 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
Δr12.6kcal/molES/HPMSBlades, Ho, et al., 1996, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr20.8cal/mol*KES/HPMSBlades, Ho, et al., 1996, 2gas phase; M
Δr22.2cal/mol*KHPMSKeesee and Castleman Jr., 1989gas phase; M
Δr20.8cal/mol*KHPMSKeesee and Castleman Jr., 1989gas phase; deuterated; M
Quantity Value Units Method Reference Comment
Δr6.3 ± 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
Δr6.4kcal/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
Δr24.0kcal/molHPMSDzidic and Kebarle, 1970gas phase; M
Δr21.0 ± 1.4kcal/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
Δr19.6 ± 1.4kcal/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
Δr22.7 ± 1.9kcal/molCIDTRodgers and Armentrout, 2000RCD
Δr26.5kcal/molMSBurdett and Hayhurst, 1982gas phase; flame source, 1600 K; M
Quantity Value Units Method Reference Comment
Δr21.5cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
Δr22.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
Δr13.0kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M
Δr14. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
Δr13.2kcal/molHPMSSearles and Kebarle, 1969gas phase; M
Quantity Value Units Method Reference Comment
Δr22.5cal/mol*KES/HPMSBlades, Klassen, et al., 1996gas phase; M
Δr23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
Δr23.0cal/mol*KHPMSSearles and Kebarle, 1969gas phase; M
Quantity Value Units Method Reference Comment
Δr6.3kcal/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
Δr12.9 ± 1.0kcal/molN/AMeot-ner, Elmore, et al., 1999gas phase; B
Δr13.8 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
Δr12.8kcal/molPHPMSMeot-ner, 1988gas phase; M
Δr12.9kcal/molPHPMSMeot-Ner and Sieck, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr19.1cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Δr20.5cal/mol*KPHPMSMeot-Ner and Sieck, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr7.00kcal/molTDAsMeot-ner, Elmore, et al., 1999gas phase; B
Δr6.80 ± 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
Δr8.1 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B
Δr6.90kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
Δr8.1kcal/molPHPMSHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr20.cal/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr2.1 ± 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
Δr15.9kcal/molHPMSDzidic and Kebarle, 1970gas phase; M
Δr16. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
Δr16.0kcal/molMSBurdett and Hayhurst, 1982gas phase; flame source, about 1600 K; M
Quantity Value Units Method Reference Comment
Δr21.2cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
Δr23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
Δr20.1cal/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
Δr12.2 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
Δr14.3kcal/molHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Δr30.3cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
Δr5.20 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
Δr5.20 ± 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
Δr14.0kcal/molPHPMSNicol, Sunner, et al., 1988gas phase; M
Δr13.8kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Δr16.kcal/molPHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M
Quantity Value Units Method Reference Comment
Δr23.3cal/mol*KPHPMSNicol, Sunner, et al., 1988gas phase; M
Δr22.0cal/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Δr32.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
Δr28.3kcal/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
Δr23.3cal/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
Δr10.4kcal/molPHPMSNicol, Sunner, et al., 1988gas phase; M
Δr10.2kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Δr16.kcal/molPHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M
Quantity Value Units Method Reference Comment
Δr20.cal/mol*KPHPMSNicol, Sunner, et al., 1988gas phase; M
Δr19.7cal/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Δr32.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
Δr15.30 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr13.7 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr13.7 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr20.4cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
Δr8.4 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr7.6 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
Δr7.60kcal/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
Δr17.6kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; deuterated; M
Δr18.kcal/molCIDHierl and Paulson, 1984gas phase; M
Δr17.9kcal/molHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Δr16.4kcal/molPHPMSArshadi and Kebarle, 1970gas phase; deuterated; M
Δr23.kcal/molCIDDePaz, Giardini, et al., 1970gas phase; deuterated; M
Quantity Value Units Method Reference Comment
Δr21.4cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; deuterated; M
Δr21.2cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Δr19.3cal/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
Δr30.5kcal/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
Δr23.8cal/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

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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

Spectrum

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Additional Data

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Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 7

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Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Data compiled by: Takehiko Shimanouchi

Symmetry:   C     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

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Notes

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

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
Good, A.; Durden, D.A.; Kebarle, P., Ion-Molecule Reactions in Pure Nitrogen and Nitrogen Containing Traces of Water at Total Pressures 0.5 - 4 torr. Kinetics of Clustering Reactions Forming H+(H2O)n, J. Chem. Phys., 1970, 52, 1, 212, https://doi.org/10.1063/1.1672667 . [all data]

Good, Durden, et al., 1970, 2
Good, A.; Durden, D.A.; Kebarle, P., Mechanism and Rate Constants of Ion-Molecule Reactions Leading to Formation of H+(H2O)n in Moist Oxygen and Air, J. Chem. Phys., 1970, 52, 1, 222, https://doi.org/10.1063/1.1672668 . [all data]

Meot-Ner (Mautner), 1984
Meot-Ner (Mautner), M., The Ionic Hydrogen Bond and Ion Solvation. 2. Hydration of Onium Ions by 1 - 7 H2O Molecules. Relations Between Monomolecular, Specific and Bulk Hydration, J. Am. Chem. Soc., 1984, 106, 5, 1265, https://doi.org/10.1021/ja00317a016 . [all data]

Davidson, Sunner J., et al., 1979
Davidson, W.R.; Sunner J.; Kebarle, P., Hydrogen Bonding of Water to Onium Ions. Hydration of Substituted Pyridinium Ions and Related Systems, J. Am. Chem. Soc., 1979, 101, 7, 1675, https://doi.org/10.1021/ja00501a005 . [all data]

Lias, Liebman, et al., 1984
Lias, S.G.; Liebman, J.F.; Levin, R.D., Evaluated gas phase basicities and proton affinities of molecules heats of formation of protonated molecules, J. Phys. Chem. Ref. Data, 1984, 13, 695. [all data]

Larson and McMahon, 1982
Larson, J.W.; McMahon, T.B., Formation, Thermochemistry, and Relative Stabilities of Proton - Bound dimers of Oxygen n - Donor Bases from Ion Cyclotron Resonance Solvent - Exchange Equilibria Measurements, J. Am. Chem. Soc., 1982, 104, 23, 6255, https://doi.org/10.1021/ja00387a016 . [all data]

Grimsrud and Kebarle, 1973
Grimsrud, E.P.; Kebarle, P., Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding, J. Am. Chem. Soc., 1973, 95, 24, 7939, https://doi.org/10.1021/ja00805a002 . [all data]

Yamdagni and Kebarle, 1976
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Notes

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