Water
- Formula: H2O
- Molecular weight: 18.0153
- IUPAC Standard InChIKey: XLYOFNOQVPJJNP-UHFFFAOYSA-N
- CAS Registry Number: 7732-18-5
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Isotopologues:
- Other names: Water vapor; Distilled water; Ice; H2O; Dihydrogen oxide; steam; Tritiotope
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Condensed phase thermochemistry data
- Reaction thermochemistry data: reactions 51 to 100, reactions 101 to 150, reactions 151 to 200, reactions 201 to 250, reactions 251 to 300, reactions 301 to 350, reactions 351 to 400, reactions 401 to 450, reactions 451 to 500, reactions 501 to 550, reactions 551 to 600, reactions 601 to 650, reactions 651 to 700, reactions 701 to 750, reactions 751 to 800, reactions 801 to 850, reactions 851 to 900, reactions 901 to 950, reactions 951 to 1000, reactions 1001 to 1050, reactions 1051 to 1100, reactions 1101 to 1150, reactions 1151 to 1200, reactions 1201 to 1250, reactions 1251 to 1300, reactions 1301 to 1350, reactions 1351 to 1360
- Ion clustering data
- IR Spectrum
- Vibrational and/or electronic energy levels
- Fluid Properties
- Data at other public NIST sites:
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Gas phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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 ± 0.0096 | kcal/mol | Review | Cox, Wagman, et al., 1984 | CODATA Review value |
ΔfH°gas | -57.799 | kcal/mol | Review | Chase, 1998 | Data last reviewed in March, 1979 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 45.1326 ± 0.0024 | cal/mol*K | Review | Cox, Wagman, et al., 1984 | CODATA Review value |
S°gas,1 bar | 45.134 | cal/mol*K | Review | Chase, 1998 | Data 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 | 7.192161 | 10.02970 |
B | 1.633011 | 2.060720 |
C | 1.623670 | -0.358456 |
D | -0.605755 | 0.023451 |
E | 0.019632 | -2.666740 |
F | -59.96200 | -65.05251 |
G | 53.39309 | 52.52890 |
H | -57.79790 | -57.79790 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in March, 1979 | Data last reviewed in March, 1979 |
Phase change data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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 |
---|---|---|---|---|---|
Tboil | 373.17 ± 0.04 | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ptriple | 0.0060 | atm | N/A | Sato, Watanabe, et al., 1991 | Uncertainty assigned by TRC = 1.×10-7 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 647. ± 2. | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 217.75 | atm | N/A | Sato, Watanabe, et al., 1991 | Uncertainty assigned by TRC = 0.05 atm; TRC |
Pc | 217.72 | atm | N/A | Brunner, 1990 | Uncertainty assigned by TRC = 0.12 atm; TRC |
Pc | 217.58 | atm | N/A | Morita, Sato, et al., 1989 | Uncertainty assigned by TRC = 0.25 atm; based on analysis of their obs. PVT and vapor pressure data some other data from literature; TRC |
Pc | 217.75 | atm | N/A | Aleksandrov, 1986 | Uncertainty assigned by TRC = 0.30 atm; TRC |
Pc | 217.75 | atm | N/A | Sifner, 1985 | Uncertainty assigned by TRC = 0.0001 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 17.9 | mol/l | N/A | Sato, Watanabe, et al., 1991 | Uncertainty assigned by TRC = 0.2 mol/l; TRC |
ρc | 17.91 | mol/l | N/A | Morita, Sato, et al., 1989 | Uncertainty assigned by TRC = 0.083 mol/l; based on analysis of obs. PVT and vapor pressure data; TRC |
ρc | 17.9 | mol/l | N/A | Aleksandrov, 1986 | Uncertainty assigned by TRC = 0.2 mol/l; TRC |
ρc | 17.9 | mol/l | N/A | Sifner, 1985 | Uncertainty 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. | 3.55388 | 643.748 | -198.043 | Liu and Lindsay, 1970 | Coefficents calculated by NIST from author's data. |
273. to 303. | 5.39650 | 1838.675 | -31.737 | Bridgeman and Aldrich, 1964 | Coefficents calculated by NIST from author's data. |
304. to 333. | 5.19818 | 1733.926 | -39.485 | Bridgeman and Aldrich, 1964 | Coefficents calculated by NIST from author's data. |
334. to 363. | 5.0711 | 1659.793 | -45.854 | Bridgeman and Aldrich, 1964 | Coefficents calculated by NIST from author's data. |
344. to 373. | 5.07783 | 1663.125 | -45.622 | Bridgeman and Aldrich, 1964 | Coefficents calculated by NIST from author's data. |
293. to 343. | 6.20392 | 2354.731 | 7.559 | Gubkov, Fermor, et al., 1964 | Coefficents calculated by NIST from author's data. |
255.9 to 373. | 4.6486 | 1435.264 | -64.848 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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
By formula: Cl- + H2O = (Cl- • H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15. ± 5. | kcal/mol | AVG | N/A | Average of 11 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19. ± 3. | cal/mol*K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9. ± 4. | kcal/mol | AVG | N/A | Average of 9 values; Individual data points |
By formula: (H3O+ • 2H2O) + H2O = (H3O+ • 3H2O)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.3 ± 0.9 | kcal/mol | AVG | N/A | Average of 9 out of 16 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. ± 2. | cal/mol*K | AVG | N/A | Average of 6 out of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.4 | kcal/mol | FA | Bierbaum, Golde, et al., 1976 | gas phase; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
9.1 | 300. | HPMS | Arifov, Pozharov, et al., 1971 | gas phase; M |
9.2 | 296. | SAMS | Puckett and Teague, 1971 | gas phase; M |
8.4 | 300. | PHPMS | Good, Durden, et al., 1970 | gas phase; M |
8.3 | 307. | PHPMS | Good, Durden, et al., 1970, 2 | gas phase; M |
By formula: CH3O+ + H2O = (CH3O+ • H2O)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.5 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1984 | gas phase; switching reaction(H3O+)H2O; Davidson, Sunner J., et al., 1979, Lias, Liebman, et al., 1984; M |
ΔrH° | 27.9 | kcal/mol | ICR | Larson and McMahon, 1982 | gas 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° | 28.5 | kcal/mol | ICR | Berman and Beauchamp, 1980 | gas 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° | 28.6 | kcal/mol | FA | Bohme, Mackay, et al., 1979 | gas 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° | 28.7 | kcal/mol | FA | Fehsenfeld, Dotan, et al., 1978 | gas 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° | 26.9 | cal/mol*K | N/A | Berman and Beauchamp, 1980 | gas 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° | 26.9 | cal/mol*K | N/A | Bohme, Mackay, et al., 1979 | gas 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° | 26.8 | cal/mol*K | FA | Fehsenfeld, Dotan, et al., 1978 | gas 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° | 20.4 | kcal/mol | ICR | Berman and Beauchamp, 1980 | gas 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° | 20.5 | kcal/mol | FA | Bohme, Mackay, et al., 1979 | gas 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 |
By formula: H3O+ + H2O = (H3O+ • H2O)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32. ± 2. | kcal/mol | AVG | N/A | Average of 7 out of 14 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. ± 7. | cal/mol*K | AVG | N/A | Average of 5 out of 7 values; Individual data points |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
8.1 | 300. | HPMS | Arifov, Pozharov, et al., 1971 | gas phase; M |
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/mol | AVG | N/A | Average of 7 out of 14 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. ± 4. | cal/mol*K | AVG | N/A | Average of 5 out of 7 values; Individual data points |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
8.6 | 300. | HPMS | Arifov, Pozharov, et al., 1971 | gas phase; M |
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/mol | AVG | N/A | Average of 6 out of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24. ± 5. | cal/mol*K | AVG | N/A | Average of 5 out of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.5 | kcal/mol | FA | Bierbaum, Golde, et al., 1976 | gas phase; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
5.8 | 293. | ES/HPMS | Klassen, Blades, et al., 1995 | gas phase; M |
5.4 | 296. | SAMS | Puckett and Teague, 1971 | gas phase; M |
5.0 | 300. | PHPMS | Good, Durden, et al., 1970 | gas phase; M |
5.0 | 307. | PHPMS | Good, Durden, et al., 1970, 2 | gas phase; M |
7.0 | 300. | HPMS | Arifov, Pozharov, et al., 1971 | gas phase; M |
By formula: NO3- + H2O = (NO3- • H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.60 ± 0.20 | kcal/mol | N/A | Lee, Keesee, et al., 1980 | gas phase; B,M |
ΔrH° | 14.1 ± 1.5 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B |
ΔrH° | 12.40 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B,M |
ΔrH° | 14.8 | kcal/mol | ATM | Arnold and Qiu, 1984 | gas phase; Entropy change calculated or estimated; M |
ΔrH° | 19.2 | kcal/mol | FA | Bohringer, Fahey, et al., 1984 | gas phase; switching reaction(NO3-)H2O; Lee, Keesee, et al., 1980; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.0 | cal/mol*K | HPMS | Lee, Keesee, et al., 1980 | gas phase; M |
ΔrS° | 25. | cal/mol*K | N/A | Arnold and Qiu, 1984 | gas phase; Entropy change calculated or estimated; M |
ΔrS° | 21.3 | cal/mol*K | FA | Bohringer, Fahey, et al., 1984 | gas phase; switching reaction(NO3-)H2O; Lee, Keesee, et al., 1980; M |
ΔrS° | 19.1 | cal/mol*K | HPMS | Payzant, Yamdagni, et al., 1971 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.20 ± 0.30 | kcal/mol | TDAs | Lee, Keesee, et al., 1980 | gas phase; B |
ΔrG° | 7.10 ± 0.30 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M |
ΔrG° | 7.30 ± 0.10 | kcal/mol | TDAs | Banic and Iribarne, 1985 | gas phase; B |
ΔrG° | 6.70 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
8.8 | 250. | ATM | Arnold and Qiu, 1984 | gas phase; Entropy change calculated or estimated; M |
6.8 | 296. | FA | Fehsenfeld and Ferguson, 1974 | gas phase; M |
7.0 | 300. | SAMS | Payzant, Cunningham, et al., 1972 | gas phase; M |
By formula: NO2- + H2O = (NO2- • H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16. ± 4. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.3 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
ΔrS° | 20.0 | cal/mol*K | FA | Bohringer, Fahey, et al., 1984 | gas phase; switching reaction(NO2-)H2O; Lee, Keesee, et al., 1980; M |
ΔrS° | 23.8 | cal/mol*K | HPMS | Lee, Keesee, et al., 1980 | gas phase; M |
ΔrS° | 21. | cal/mol*K | HPMS | Payzant, Yamdagni, et al., 1971 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.50 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
ΔrG° | 8.50 ± 0.30 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M |
ΔrG° | 8.1 ± 5.8 | kcal/mol | Endo | Paulson and Dale, 1982 | gas phase; B |
ΔrG° | 8.10 ± 0.20 | kcal/mol | TDAs | Lee, Keesee, et al., 1980 | gas phase; B |
ΔrG° | 8.00 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
8.0 | 296. | FA | Fehsenfeld and Ferguson, 1974 | gas phase; M |
8.4 | 300. | SAMS | Payzant, Cunningham, et al., 1972 | gas phase; M |
By formula: (Na+ • 3H2O) + H2O = (Na+ • 4H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.1 ± 0.9 | kcal/mol | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24. ± 3. | cal/mol*K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.1 | kcal/mol | ES/HPMS | Blades, Klassen, et al., 1996 | gas phase; M |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13.1 (+1.4,-0.) | CID | Dalleska, Tjelta, et al., 1994 | gas phase; guided ion beam CID, Na+ (3s0); M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.6 | 293. | ES/HPMS | Klassen, Blades, et al., 1995 | gas phase; M |
6.4 | 300. | HPMS | Blades, Jayaweera, et al., 1990 | gas phase; electrospray, Entropy change calculated or estimated; M |
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/mol | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.3 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 22.4 | cal/mol*K | HPMS | Keesee and Castleman, 1980 | gas phase; M |
ΔrS° | 23.2 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.0 ± 0.5 | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
By formula: I- + H2O = (I- • H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.4 ± 0.7 | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 15.3 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 19.3 | cal/mol*K | HPMS | Keesee and Castleman, 1980 | gas phase; M |
ΔrS° | 16.3 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.5 ± 0.3 | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
5.3 | 300. | HPMS | Banic and Iribarne, 1985 | gas phase; electric fields; M |
By formula: (I- • H2O) + H2O = (I- • 2H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.90 ± 0.20 | kcal/mol | TDAs | Keesee and Castleman, 1980 | gas phase; B,M |
ΔrH° | 9.50 | kcal/mol | N/A | Markovich, Pollack, et al., 1994 | gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B |
ΔrH° | 9.50 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 9.8 ± 1.0 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrH° | 9.8 ± 1.0 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.6 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 20.3 | cal/mol*K | HPMS | Keesee and Castleman, 1980 | gas phase; M |
ΔrS° | 19.0 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.0 ± 0.5 | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.1 | 300. | HPMS | Banic and Iribarne, 1985 | gas phase; electric fields; M |
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/mol | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.4 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 20.5 | cal/mol*K | HPMS | Keesee and Castleman, 1980 | gas phase; M |
ΔrS° | 20.8 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.6 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
ΔrG° | 6.50 | kcal/mol | TDAs | Keesee and Castleman, 1980 | gas phase; B |
ΔrG° | 6.5 ± 1.4 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrG° | 6.50 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
ΔrG° | 6.7 | kcal/mol | FA | Fehsenfeld and Ferguson, 1974 | gas phase; M |
By formula: (CH3O+ • H2O) + H2O = (CH3O+ • 2H2O)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 21.5 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1984 | gas phase; M |
ΔrH° | 19.9 | kcal/mol | FA | Bohme, Mackay, et al., 1979 | gas 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° | 19.8 | kcal/mol | FA | Fehsenfeld, Dotan, et al., 1978 | gas 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° | 27.0 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1984 | gas phase; M |
ΔrS° | 26.2 | cal/mol*K | N/A | Bohme, Mackay, et al., 1979 | gas 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° | 26.3 | cal/mol*K | FA | Fehsenfeld, Dotan, et al., 1978 | gas 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° | 12.1 | kcal/mol | FA | Bohme, Mackay, et al., 1979 | gas 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 |
By formula: (CH3O+ • 2H2O) + H2O = (CH3O+ • 3H2O)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.6 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1984 | gas phase; M |
ΔrH° | 16.9 | kcal/mol | FA | Bohme, Mackay, et al., 1979 | gas 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° | 17.0 | kcal/mol | FA | Fehsenfeld, Dotan, et al., 1978 | gas 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° | 25.5 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1984 | gas phase; M |
ΔrS° | 26.0 | cal/mol*K | N/A | Bohme, Mackay, et al., 1979 | gas 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° | 26.0 | cal/mol*K | FA | Fehsenfeld, Dotan, et al., 1978 | gas 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° | 9.1 | kcal/mol | FA | Bohme, Mackay, et al., 1979 | gas 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 |
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/mol | AVG | N/A | Average of 5 out of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24. ± 4. | cal/mol*K | AVG | N/A | Average of 4 out of 6 values; Individual data points |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.5 | 293. | ES/HPMS | Klassen, Blades, et al., 1995 | gas phase; M |
By formula: (Na+ • H2O) + H2O = (Na+ • 2H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 19. ± 2. | kcal/mol | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.2 | cal/mol*K | HPMS | Dzidic and Kebarle, 1970 | gas phase; M |
ΔrS° | 23. | cal/mol*K | N/A | Blades, Jayaweera, et al., 1990 | gas phase; electrospray, Entropy change calculated or estimated; M |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
19.6 (+1.4,-0.) | CID | Dalleska, Tjelta, et al., 1994 | gas phase; guided ion beam CID, Na+ (3s0); M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
10.0 | 300. | HPMS | Blades, Jayaweera, et al., 1990 | gas phase; electrospray, Entropy change calculated or estimated; M |
By formula: (Na+ • 2H2O) + H2O = (Na+ • 3H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.9 | kcal/mol | HPMS | Tang, Lian, et al., 1976 | gas phase; M |
ΔrH° | 15.8 | kcal/mol | HPMS | Dzidic and Kebarle, 1970 | gas phase; M |
ΔrH° | 16.7 ± 1.4 | kcal/mol | CIDT | Rodgers and Armentrout, 2000 | RCD |
ΔrH° | 16.1 | kcal/mol | ES/HPMS | Blades, Klassen, et al., 1996 | gas phase; M |
ΔrH° | 16. ± 3. | kcal/mol | HPMS | Blades, Jayaweera, et al., 1990 | gas phase; electrospray, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.8 | cal/mol*K | HPMS | Tang, Lian, et al., 1976 | gas phase; M |
ΔrS° | 21.9 | cal/mol*K | HPMS | Dzidic and Kebarle, 1970 | gas phase; M |
ΔrS° | 22.0 | cal/mol*K | ES/HPMS | Blades, Klassen, et al., 1996 | gas phase; M |
ΔrS° | 23. | cal/mol*K | N/A | Blades, Jayaweera, et al., 1990 | gas phase; electrospray, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.5 | kcal/mol | ES/HPMS | Blades, Klassen, et al., 1996 | gas phase; M |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
16.8 (+1.4,-0.) | CID | Dalleska, Tjelta, et al., 1994 | gas phase; guided ion beam CID, Na+ (3s0); M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
9.4 | 300. | HPMS | Blades, Jayaweera, et al., 1990 | gas phase; electrospray, Entropy change calculated or estimated; M |
By formula: (Cl- • 3H2O) + H2O = (Cl- • 4H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.6 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
ΔrH° | 9.70 | kcal/mol | N/A | Markovich, Pollack, et al., 1994 | gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B |
ΔrH° | 10.6 ± 0.3 | kcal/mol | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrH° | 10.90 ± 0.70 | kcal/mol | TDAs | Keesee and Castleman, 1980 | gas phase; B,M |
ΔrH° | 11.1 ± 1.0 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.7 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 24.8 | cal/mol*K | HPMS | Keesee and Castleman, 1980 | gas phase; M |
ΔrS° | 25.8 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3.8 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; B |
ΔrG° | 3.50 | kcal/mol | TDAs | Keesee and Castleman, 1980 | gas phase; B |
ΔrG° | 3.40 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
ΔrG° | 4.0 ± 2.0 | kcal/mol | TDAs | Kebarle, Arshadi, et al., 1968 | gas phase; B,M |
By formula: (NO2- • H2O) + H2O = (NO2- • 2H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.0 ± 1.5 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B |
ΔrH° | 12.9 ± 1.0 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B,M |
ΔrH° | 12.9 ± 1.0 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
ΔrH° | 13.6 | kcal/mol | HPMS | Lee, Keesee, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.4 | cal/mol*K | HPMS | Lee, Keesee, et al., 1980 | gas phase; M |
ΔrS° | 23.7 | cal/mol*K | HPMS | Payzant, Yamdagni, et al., 1971 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.00 ± 0.30 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M |
ΔrG° | 5.8 ± 1.4 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrG° | 5.80 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
ΔrG° | 6.1 ± 2.0 | kcal/mol | TDAs | Kebarle, Arshadi, et al., 1968 | gas phase; B,M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
5.9 | 296. | FA | Fehsenfeld and Ferguson, 1974 | gas phase; M |
5.8 | 300. | SAMS | Payzant, Cunningham, et al., 1972 | gas phase; M |
By formula: (H4N+ • H2O) + H2O = (H4N+ • 2H2O)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.4 | kcal/mol | PHPMS | Meot-Ner (Mautner) and Speller, 1986 | gas phase; ΔrH?, Entropy change is questionable, appear out of line; M |
ΔrH° | 13.7 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1984 | gas phase; Entropy change calculated or estimated; ΔrH of 12.4 kcal/mol from plot is too small; M |
ΔrH° | 14.7 | kcal/mol | PHPMS | Payzant, Cunningham, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.6 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and Speller, 1986 | gas phase; ΔrH?, Entropy change is questionable, appear out of line; M |
ΔrS° | 22.0 | cal/mol*K | N/A | Meot-Ner (Mautner), 1984 | gas phase; Entropy change calculated or estimated; ΔrH of 12.4 kcal/mol from plot is too small; M |
ΔrS° | 21.9 | cal/mol*K | PHPMS | Payzant, Cunningham, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.8 | kcal/mol | HPMS | Banic and Iribarne, 1985 | gas phase; electric fields; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.6 | 414. | PHPMS | Meot-Ner (Mautner), 1984 | gas phase; Entropy change calculated or estimated; ΔrH of 12.4 kcal/mol from plot is too small; M |
C16H34OP2Ru (solution) + (solution) = C28H43NP2Ru (solution) +
(solution)
By formula: C16H34OP2Ru (solution) + C12H11N (solution) = C28H43NP2Ru (solution) + H2O (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1.2 ± 0.1 | kcal/mol | EqS | Bryndza, Fong, et al., 1987 | solvent: 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° | 4.71 | kcal/mol | EqS | Bryndza, Fong, et al., 1987 | solvent: 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 |
By formula: C2H3O2- + H2O = (C2H3O2- • H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.40 ± 0.80 | kcal/mol | TDAs | Wincel, 2008 | gas phase; B |
ΔrH° | 15.9 ± 1.0 | kcal/mol | N/A | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrH° | 16.0 ± 1.0 | kcal/mol | N/A | Meot-Ner and Sieck, 1986 | gas phase; B,M |
ΔrH° | 16.4 ± 1.5 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B |
ΔrH° | 15.8 | kcal/mol | PHPMS | Meot-ner, 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.3 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
ΔrS° | 22.5 | cal/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; ion given as C2H3COO- in paper by error; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.0 ± 1.4 | kcal/mol | N/A | Wincel, 2008 | gas phase; B |
ΔrG° | 9.52 | kcal/mol | TDAs | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrG° | 9.3 ± 1.6 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
ΔrG° | 9.40 ± 0.30 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M |
By formula: (I- • 2H2O) + H2O = (I- • 3H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.30 ± 0.30 | kcal/mol | TDAs | Keesee and Castleman, 1980 | gas phase; B,M |
ΔrH° | 8.5 ± 2.3 | kcal/mol | N/A | Markovich, Pollack, et al., 1994 | gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B |
ΔrH° | 9.20 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 9.4 ± 1.0 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrH° | 9.4 ± 1.0 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.4 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 21.0 | cal/mol*K | HPMS | Keesee and Castleman, 1980 | gas phase; M |
ΔrS° | 21.3 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3.00 | kcal/mol | TDAs | Keesee and Castleman, 1980 | gas phase; B |
ΔrG° | 3.10 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 3.3 ± 2.0 | kcal/mol | TDAs | Kebarle, Arshadi, et al., 1968 | gas phase; B,M |
C2H5NaO (cr) + 0.5( • 1100
) (solution) =
(solution) + 0.5
(solution)
By formula: C2H5NaO (cr) + 0.5(H2O4S • 1100H2O) (solution) = C2H6O (solution) + 0.5Na2O4S (solution)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -28.30 ± 0.91 | kcal/mol | RSC | Blanchard, Joly, et al., 1974 | solvent: 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 |
By formula: K+ + H2O = (K+ • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.9 | kcal/mol | HPMS | Davidson and Kebarle, 1976 | gas phase; M |
ΔrH° | 16. ± 3. | kcal/mol | HPMS | Blades, Jayaweera, et al., 1990 | gas phase; electospray, Entropy change calculated or estimated; M |
ΔrH° | 19.4 ± 2.5 | kcal/mol | MS | Burdett and Hayhurst, 1982 | gas phase; flame source, about 1600 K; M |
ΔrH° | 17.9 | kcal/mol | HPMS | Searles and Kebarle, 1969 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.9 | cal/mol*K | HPMS | Davidson and Kebarle, 1976 | gas phase; M |
ΔrS° | 23. | cal/mol*K | N/A | Blades, Jayaweera, et al., 1990 | gas phase; electospray, Entropy change calculated or estimated; M |
ΔrS° | 21.3 | cal/mol*K | MS | Burdett and Hayhurst, 1982 | gas phase; flame source, about 1600 K; M |
ΔrS° | 21.6 | cal/mol*K | HPMS | Searles and Kebarle, 1969 | gas phase; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
9.0 | 300. | HPMS | Blades, Jayaweera, et al., 1990 | gas phase; electospray, Entropy change calculated or estimated; M |
0.4 | 840. | MS | Chupka, 1959 | gas phase; Knudsen cell, 840+-50K; M |
By formula: (Br- • H2O) + H2O = (Br- • 2H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.60 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12.20 | kcal/mol | N/A | Markovich, Pollack, et al., 1994 | gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B |
ΔrH° | 12.3 ± 1.0 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrH° | 12.3 ± 1.0 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 18.0 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 22.9 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.2 ± 1.0 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 5.4 ± 1.4 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrG° | 5.40 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
ΔrG° | 5.7 ± 2.0 | kcal/mol | TDAs | Kebarle, Arshadi, et al., 1968 | gas phase; B,M |
By formula: CN- + H2O = (CN- • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.70 ± 0.80 | kcal/mol | TDAs | Larson, Szulejko, et al., 1988 | gas phase; B,M |
ΔrH° | 14.6 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,B,M,M |
ΔrH° | 13.80 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B,M |
ΔrH° | 14.6 | kcal/mol | PHPMS | Meot-Ner (Mautner) and Speller, 1989 | gas phase; n; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.6 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and Speller, 1989 | gas phase; n; M |
ΔrS° | 18. | cal/mol*K | PHPMS | Larson, Szulejko, et al., 1988 | gas phase; M |
ΔrS° | 19.6 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
ΔrS° | 19.6 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
ΔrS° | 19.8 | cal/mol*K | HPMS | Payzant, Yamdagni, et al., 1971 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.30 ± 0.20 | kcal/mol | TDAs | Larson, Szulejko, et al., 1988 | gas phase; B |
ΔrG° | 8.7 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B |
ΔrG° | 8.7 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
ΔrG° | 7.90 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
By formula: (Br- • 2H2O) + H2O = (Br- • 3H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.40 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 6.90 | kcal/mol | N/A | Markovich, Pollack, et al., 1994 | gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B |
ΔrH° | 11.5 ± 1.0 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrH° | 11.5 ± 1.0 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.5 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 24.8 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.7 ± 1.1 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 4.1 ± 1.4 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrG° | 4.10 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
ΔrG° | 4.4 ± 2.0 | kcal/mol | TDAs | Kebarle, Arshadi, et al., 1968 | gas phase; B,M |
By formula: (NO2- • 2H2O) + H2O = (NO2- • 3H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.5 ± 1.5 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B |
ΔrH° | 10.4 ± 1.0 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B,M |
ΔrH° | 10.4 ± 1.0 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
ΔrH° | 11.7 | kcal/mol | HPMS | Lee, Keesee, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.8 | cal/mol*K | HPMS | Lee, Keesee, et al., 1980 | gas phase; M |
ΔrS° | 21.2 | cal/mol*K | HPMS | Payzant, Yamdagni, et al., 1971 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.50 ± 0.30 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M |
ΔrG° | 4.0 ± 1.4 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrG° | 4.10 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
ΔrG° | 4.5 ± 2.0 | kcal/mol | TDAs | Kebarle, Arshadi, et al., 1968 | gas phase; B,M |
By formula: Br- + H2O = (Br- • H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.70 | kcal/mol | N/A | Markovich, Pollack, et al., 1994 | gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B |
ΔrH° | 11.70 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12.60 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B,M |
ΔrH° | 12.7 | kcal/mol | HPMS | Caldwell, Masucci, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 14.7 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 18.4 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
ΔrS° | 19.8 | cal/mol*K | MS | Burdett and Hayhurst, 1982 | gas phase; FLAME SOURCE, 1600 K; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.30 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 7.0 ± 2.8 | kcal/mol | TDAs | Burdett and Hayhurst, 1982 | gas phase; B |
ΔrG° | 7.0 ± 2.0 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
By formula: CH2N+ + H2O = (CH2N+ • H2O)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 27.4 | kcal/mol | PHPMS | Meot-Ner (Mautner) and Speller, 1989 | gas phase; n; M |
ΔrH° | 29.6 | kcal/mol | ICR | Berman and Beauchamp, 1980 | gas 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° | 24.2 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and Speller, 1989 | gas phase; n; M |
ΔrS° | 28.8 | cal/mol*K | N/A | Berman and Beauchamp, 1980 | gas 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 |
---|---|---|---|---|
21.0 | 300. | ICR | Berman and Beauchamp, 1980 | gas 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 |
By formula: HO- + H2O = (HO- • H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 27.0 ± 0.9 | kcal/mol | AVG | N/A | Average of 3 out of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.1 | cal/mol*K | PHPMS | Paul and Kebarle, 1990 | gas phase; M |
ΔrS° | 21.8 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and Speller, 1986 | gas phase; deuterated; M |
ΔrS° | 20.8 | cal/mol*K | HPMS | Payzant, Yamdagni, et al., 1971 | gas phase; M |
ΔrS° | 19.1 | cal/mol*K | PHPMS | Arshadi and Kebarle, 1970 | gas phase; deuterated; M |
By formula: HO- + H2O = (HO- • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28. ± 7. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 19.2 ± 1.0 | kcal/mol | TDAs | Paul and Kebarle, 1990 | gas phase; B |
ΔrG° | 20.1 ± 1.6 | kcal/mol | TDEq | Meot-Ner and Sieck, 1986 | gas phase; B |
ΔrG° | 20.0 ± 1.4 | kcal/mol | TDAs | Meot-Ner (Mautner) and Speller, 1986 | gas phase; B |
ΔrG° | 18.60 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
By formula: (F- • H2O) + H2O = (F- • 2H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 19.20 ± 0.50 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Stated electron affinity is the Vertical Detachment Energy; B,M |
ΔrH° | 16.6 ± 1.0 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrH° | 16.6 ± 1.0 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.2 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 18.7 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 12.5 ± 1.6 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Stated electron affinity is the Vertical Detachment Energy; B |
ΔrG° | 11.0 ± 1.4 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrG° | 11.00 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
By formula: (C2H3O2- • 2H2O) + H2O = (C2H3O2- • 3H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.8 ± 1.0 | kcal/mol | N/A | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrH° | 12.2 ± 1.5 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B |
ΔrH° | 11.8 | kcal/mol | PHPMS | Meot-ner, 1988 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | N/A | Meot-ner, 1988 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.84 | kcal/mol | TDAs | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrG° | 5.20 ± 0.30 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M |
ΔrG° | 5.9 | kcal/mol | PHPMS | Meot-ner, 1988 | gas phase; Entropy change calculated or estimated; M |
By formula: (Br- • 3H2O) + H2O = (Br- • 4H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.00 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 6.2 ± 2.3 | kcal/mol | N/A | Markovich, Pollack, et al., 1994 | gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B |
ΔrH° | 10.9 ± 1.0 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.2 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 26.8 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3.10 ± 0.70 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 2.90 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
ΔrG° | 3.3 ± 2.0 | kcal/mol | TDAs | Kebarle, Arshadi, et al., 1968 | gas phase; B,M |
By formula: O3P- + H2O = (O3P- • H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.90 ± 0.30 | kcal/mol | TDAs | Keesee and Castleman Jr., 1989 | gas phase; Not (HO)2PO2-. See also Blades, Ho, et al., 1996 : (HO)2PO2- -> PO3- + HOH, Eact ca. 55 kcal/mol.; B,M,M |
ΔrH° | 12.6 | kcal/mol | ES/HPMS | Blades, Ho, et al., 1996, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.8 | cal/mol*K | ES/HPMS | Blades, Ho, et al., 1996, 2 | gas phase; M |
ΔrS° | 22.2 | cal/mol*K | HPMS | Keesee and Castleman Jr., 1989 | gas phase; M |
ΔrS° | 20.8 | cal/mol*K | HPMS | Keesee and Castleman Jr., 1989 | gas phase; deuterated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.3 ± 1.2 | kcal/mol | TDAs | Keesee and Castleman Jr., 1989 | gas phase; Not (HO)2PO2-. See also Blades, Ho, et al., 1996 : (HO)2PO2- -> PO3- + HOH, Eact ca. 55 kcal/mol.; B |
ΔrG° | 6.4 | kcal/mol | ES/HPMS | Blades, Ho, et al., 1996, 2 | gas phase; M |
By formula: Na+ + H2O = (Na+ • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.0 | kcal/mol | HPMS | Dzidic and Kebarle, 1970 | gas phase; M |
ΔrH° | 21.0 ± 1.4 | kcal/mol | CIDC | Amicangelo and Armentrout, 2001 | Anchor NH3=24.41; RCD |
ΔrH° | 19.6 ± 1.4 | kcal/mol | CIDC | Amicangelo and Armentrout, 2001 | Anchor NH3=24.41; RCD |
ΔrH° | 22.7 ± 1.9 | kcal/mol | CIDT | Rodgers and Armentrout, 2000 | RCD |
ΔrH° | 26.5 | kcal/mol | MS | Burdett and Hayhurst, 1982 | gas phase; flame source, 1600 K; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.5 | cal/mol*K | HPMS | Dzidic and Kebarle, 1970 | gas phase; M |
ΔrS° | 22. | cal/mol*K | MS | Burdett and Hayhurst, 1982 | gas phase; flame source, 1600 K; M |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
22.6 (+1.8,-0.) | CID | Dalleska, Tjelta, et al., 1994 | gas phase; guided ion beam CID, Na+ (3s0); M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
15.7 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
By formula: (K+ • 2H2O) + H2O = (K+ • 3H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.0 | kcal/mol | ES/HPMS | Blades, Klassen, et al., 1996 | gas phase; M |
ΔrH° | 14. ± 3. | kcal/mol | HPMS | Blades, Jayaweera, et al., 1990 | gas phase; electospray, Entropy change calculated or estimated; M |
ΔrH° | 13.2 | kcal/mol | HPMS | Searles and Kebarle, 1969 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.5 | cal/mol*K | ES/HPMS | Blades, Klassen, et al., 1996 | gas phase; M |
ΔrS° | 23. | cal/mol*K | N/A | Blades, Jayaweera, et al., 1990 | gas phase; electospray, Entropy change calculated or estimated; M |
ΔrS° | 23.0 | cal/mol*K | HPMS | Searles and Kebarle, 1969 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.3 | kcal/mol | ES/HPMS | Blades, Klassen, et al., 1996 | gas phase; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.6 | 300. | HPMS | Blades, Jayaweera, et al., 1990 | gas phase; electospray, Entropy change calculated or estimated; M |
By formula: (C2H3O2- • H2O) + H2O = (C2H3O2- • 2H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.9 ± 1.0 | kcal/mol | N/A | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrH° | 13.8 ± 1.5 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B |
ΔrH° | 12.8 | kcal/mol | PHPMS | Meot-ner, 1988 | gas phase; M |
ΔrH° | 12.9 | kcal/mol | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.1 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
ΔrS° | 20.5 | cal/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.00 | kcal/mol | TDAs | Meot-ner, Elmore, et al., 1999 | gas phase; B |
ΔrG° | 6.80 ± 0.30 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M |
By formula: (Cl- • 6H2O) + H2O = (Cl- • 7H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.1 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; Estimated entropy; single temperature measurement; B |
ΔrH° | 6.90 | kcal/mol | N/A | Markovich, Pollack, et al., 1994 | gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B |
ΔrH° | 8.1 | kcal/mol | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | N/A | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.1 ± 1.0 | kcal/mol | TDAs | Hiraoka and Mizuse, 1987 | gas phase; Estimated entropy; single temperature measurement; B |
By formula: Rb+ + H2O = (Rb+ • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.9 | kcal/mol | HPMS | Dzidic and Kebarle, 1970 | gas phase; M |
ΔrH° | 16. ± 3. | kcal/mol | HPMS | Blades, Jayaweera, et al., 1990 | gas phase; electospray, Entropy change calculated or estimated; M |
ΔrH° | 16.0 | kcal/mol | MS | Burdett and Hayhurst, 1982 | gas phase; flame source, about 1600 K; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.2 | cal/mol*K | HPMS | Dzidic and Kebarle, 1970 | gas phase; M |
ΔrS° | 23. | cal/mol*K | N/A | Blades, Jayaweera, et al., 1990 | gas phase; electospray, Entropy change calculated or estimated; M |
ΔrS° | 20.1 | cal/mol*K | MS | Burdett and Hayhurst, 1982 | gas phase; flame source, about 1600 K; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
9.4 | 300. | HPMS | Blades, Jayaweera, et al., 1990 | gas phase; electospray, Entropy change calculated or estimated; M |
By formula: (NO3- • H2O) + H2O = (NO3- • 2H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.2 ± 1.5 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B |
ΔrH° | 14.3 | kcal/mol | HPMS | Lee, Keesee, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.3 | cal/mol*K | HPMS | Lee, Keesee, et al., 1980 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.20 ± 0.30 | kcal/mol | TDAs | Blades, Klassen, et al., 1995 | gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M |
ΔrG° | 5.20 ± 0.10 | kcal/mol | TDAs | Banic and Iribarne, 1985 | gas phase; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
5.2 | 301. | HPMS | Banic and Iribarne, 1985 | gas phase; electric fields; M |
5.0 | 296. | FA | Fehsenfeld and Ferguson, 1974 | gas phase; M |
By formula: C4H6N+ + H2O = (C4H6N+ • H2O)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.0 | kcal/mol | PHPMS | Nicol, Sunner, et al., 1988 | gas phase; M |
ΔrH° | 13.8 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
ΔrH° | 16. | kcal/mol | PHPMS | Meot-Ner (Mautner), Ross, et al., 1985 | gas phase; Entropy change calculated or estimated, ΔrH<; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.3 | cal/mol*K | PHPMS | Nicol, Sunner, et al., 1988 | gas phase; M |
ΔrS° | 22.0 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
ΔrS° | 32. | cal/mol*K | N/A | Meot-Ner (Mautner), Ross, et al., 1985 | gas phase; Entropy change calculated or estimated, ΔrH<; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.9 | 344. | PHPMS | Meot-Ner (Mautner), Ross, et al., 1985 | gas phase; Entropy change calculated or estimated, ΔrH<; M |
By formula: C2H2F3O2+ + H2O = (C2H2F3O2+ • H2O)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 28.3 | kcal/mol | ICR | Larson and McMahon, 1982 | gas 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° | 23.3 | cal/mol*K | N/A | Larson and McMahon, 1982 | gas 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 |
---|---|---|---|---|
21.4 | 309. | ICR | Larson and McMahon, 1982 | gas 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 |
By formula: C4H5O+ + H2O = (C4H5O+ • H2O)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.4 | kcal/mol | PHPMS | Nicol, Sunner, et al., 1988 | gas phase; M |
ΔrH° | 10.2 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
ΔrH° | 16. | kcal/mol | PHPMS | Meot-Ner (Mautner), Ross, et al., 1985 | gas phase; Entropy change calculated or estimated, ΔrH<; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | PHPMS | Nicol, Sunner, et al., 1988 | gas phase; M |
ΔrS° | 19.7 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase; M |
ΔrS° | 32. | cal/mol*K | N/A | Meot-Ner (Mautner), Ross, et al., 1985 | gas phase; Entropy change calculated or estimated, ΔrH<; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.2 | 382. | PHPMS | Meot-Ner (Mautner), Ross, et al., 1985 | gas phase; Entropy change calculated or estimated, ΔrH<; M |
By formula: (F- • 2H2O) + H2O = (F- • 3H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.30 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 13.7 ± 1.0 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrH° | 13.7 ± 1.0 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.9 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 20.4 | cal/mol*K | HPMS | Arshadi, Yamdagni, et al., 1970 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.4 ± 1.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 7.6 ± 1.4 | kcal/mol | TDAs | Payzant, Yamdagni, et al., 1971 | gas phase; B |
ΔrG° | 7.60 | kcal/mol | TDAs | Arshadi, Yamdagni, et al., 1970 | gas phase; B |
By formula: (HO- • H2O) + H2O = (HO- • 2H2O)
Bond type: Hydrogen bond (negative ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.6 | kcal/mol | PHPMS | Meot-Ner (Mautner) and Speller, 1986 | gas phase; deuterated; M |
ΔrH° | 18. | kcal/mol | CID | Hierl and Paulson, 1984 | gas phase; M |
ΔrH° | 17.9 | kcal/mol | HPMS | Payzant, Yamdagni, et al., 1971 | gas phase; M |
ΔrH° | 16.4 | kcal/mol | PHPMS | Arshadi and Kebarle, 1970 | gas phase; deuterated; M |
ΔrH° | 23. | kcal/mol | CID | DePaz, Giardini, et al., 1970 | gas phase; deuterated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.4 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and Speller, 1986 | gas phase; deuterated; M |
ΔrS° | 21.2 | cal/mol*K | HPMS | Payzant, Yamdagni, et al., 1971 | gas phase; M |
ΔrS° | 19.3 | cal/mol*K | PHPMS | Arshadi and Kebarle, 1970 | gas phase; deuterated; M |
By formula: C2H4F3O+ + H2O = (C2H4F3O+ • H2O)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 30.5 | kcal/mol | ICR | Larson and McMahon, 1982 | gas 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° | 23.8 | cal/mol*K | N/A | Larson and McMahon, 1982 | gas 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 |
---|---|---|---|---|
23.4 | 309. | ICR | Larson and McMahon, 1982 | gas 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 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to H2O+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 12.621 ± 0.002 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 165. | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 157.7 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
H+ | 16.95 ± 0.05 | OH | EI | Lefaivre and Marmet, 1978 | LLK |
H+ | 18.7 ± 0.05 | OH(X2P) | EI | Appell and Durup, 1973 | LLK |
H+ | 16.0 ± 0.3 | OH- | EI | Cottin, 1959 | RDSH |
H+ | 19.6 ± 0.25 | OH | EI | Cottin, 1959 | RDSH |
HO+ | 18.08 ± 0.05 | H | EI | Lefaivre and Marmet, 1978 | LLK |
HO+ | 18.115 ± 0.008 | H | PI | McCulloh, 1976 | LLK |
HO+ | 18.2 | H | EI | Morrison and Traeger, 1973 | LLK |
HO+ | 18.05 | H | PI | Dibeler, Walker, et al., 1966 | RDSH |
HO+ | 18.2 ± 0.1 | H | EI | Foner and Hudson, 1956 | RDSH |
H2+ | 20.7 ± 0.4 | O | EI | Ehrhardt and Kresling, 1967 | RDSH |
O+ | 19.0 | H2 | EI | Morrison and Traeger, 1973 | LLK |
O+ | 26.8 | 2H | EI | Morrison and Traeger, 1973 | LLK |
O+ | 19.0 ± 0.2 | H2 | EI | Ehrhardt and Kresling, 1967 | RDSH |
O+ | 26.5 ± 0.3 | 2H? | EI | Ehrhardt and Kresling, 1967 | RDSH |
O+ | 29.15 ± 0.25 | 2H? | EI | Cottin, 1959 | RDSH |
De-protonation reactions
HO- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 390.330 ± 0.010 | kcal/mol | D-EA | Smith, Kim, et al., 1997 | gas phase; Given: 14741.02(3) cm-1. dHacid(0K) = 389.11±0.014; B |
ΔrH° | 387.70 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; MnBr3-; ; ΔS(EA)=1.7; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 383.740 ± 0.060 | kcal/mol | H-TS | Smith, Kim, et al., 1997 | gas phase; Given: 14741.02(3) cm-1. dHacid(0K) = 389.11±0.014; B |
ΔrG° | 381.10 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; MnBr3-; ; ΔS(EA)=1.7; B |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
NIST MS number | 7 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Apiezon L | 130. | 317. | Landault and Guiochon, 1964 | Teflon-Haloport; Column length: 2.26 m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 319. | Zenkevich, 2005 | 25. 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 327. | Zenkevich, Korolenko, et al., 1995 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polyethylene Glycol | 1039. | Zenkevich, Korolenko, et al., 1995 | Program: not specified |
Capillary | DB-Wax | 1066. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Intermolecular Forces in Organic Clusters,
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Arnold and Qiu, 1984
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Upper Stratosphere Negative Ion Composition Measurements and Infrared Trace Gas Abundances,
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Notes
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- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy Pc Critical pressure Ptriple Triple point pressure S°gas,1 bar Entropy of gas at standard conditions (1 bar) T Temperature Tboil Boiling point Tc Critical temperature ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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