Hydrogen cation
- Formula: H+
- Molecular weight: 1.00739
- IUPAC Standard InChIKey: GPRLSGONYQIRFK-UHFFFAOYSA-N
- CAS Registry Number: 12408-02-5
- Chemical structure:
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- 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 1375
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, 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 |
---|---|---|---|---|---|
S°gas,1 bar | 26.040 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in March, 1982 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: John E. Bartmess
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 372. ± 1. | kcal/mol | AVG | N/A | Average of 6 out of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 365.67 ± 0.18 | kcal/mol | H-TS | Blondel, Delsart, et al., 2001 | gas phase; Given: 3.4011895(25) eV, or 27432.446(19) cm-1, or 78.433266(577) kcal/mol |
ΔrG° | 365.53 | kcal/mol | H-TS | Martin and Hepburn, 2000 | gas phase; Given: 371.334±0.003 kcal/mol (corr to 298K with data from Wagman, Evans, et al., 1982).H(0K)=370.422±0.003 |
ΔrG° | 365.67 ± 0.18 | kcal/mol | H-TS | Blondel, Cacciani, et al., 1989 | gas phase; Reported: 3.401190±0.000004 eV. acidity includes 0.9 kcal 0 to 298 K correction. |
ΔrG° | 365.5 ± 2.0 | kcal/mol | IMRE | Bierbaum, Schmidt, et al., 1981 | gas phase |
ΔrG° | 359.40 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; FeCl3-; ; ΔS(EA)=5.0 |
By formula: C6H5O- + H+ = C6H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 349. ± 2. | kcal/mol | AVG | N/A | Average of 6 out of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 342.3 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; Shiner, Vorner, et al., 1986: tautomer acidities ΔHacid(ortho) = 343.9±3.1 kcal, para = 340.1±2 kcal. However, Capponi, Gut, et al., 1999 based on aq. soln. results, imply 18 and 14 kcal/mol difference.; value altered from reference due to change in acidity scale |
ΔrG° | 340.8 ± 1.9 | kcal/mol | CIDC | Angel and Ervin, 2004 | gas phase |
ΔrG° | 343.4 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase |
ΔrG° | >341.5 ± 1.8 | kcal/mol | H-TS | Richardson, Stephenson, et al., 1975 | gas phase |
C2H- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 379. ± 5. | kcal/mol | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 370. ± 5. | kcal/mol | AVG | N/A | Average of 7 values; Individual data points |
CF3O- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 329.8 ± 2.0 | kcal/mol | G+TS | Huey, Dunlea, et al., 1996 | gas phase; Agrees with G2 calculation: Segovia and Ventura, 1997, Burk, Koppel, et al., 2000, Chyall and Squires, 1996 |
ΔrH° | 347.5 ± 1.9 | kcal/mol | G+TS | Taft, Koppel, et al., 1990 | gas phase; In conflict with Huey, Dunlea, et al., 1996. Bracketing here may be for CF3O- + AH -> CF2=O + HF + A-. |
ΔrH° | <341.9 ± 1.8 | kcal/mol | D-EA | Huey, Dunlea, et al., 1996 | gas phase; EA > NO3 |
ΔrH° | 335.83 | kcal/mol | Acid | Larson and McMahon, 1983 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 323.0 ± 1.6 | kcal/mol | IMRB | Huey, Dunlea, et al., 1996 | gas phase; Agrees with G2 calculation: Segovia and Ventura, 1997, Burk, Koppel, et al., 2000, Chyall and Squires, 1996 |
ΔrG° | 340.7 ± 1.5 | kcal/mol | IMRB | Taft, Koppel, et al., 1990 | gas phase; In conflict with Huey, Dunlea, et al., 1996. Bracketing here may be for CF3O- + AH -> CF2=O + HF + A-. |
ΔrG° | 329.0 ± 1.2 | kcal/mol | H-TS | Larson and McMahon, 1983 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable. |
CH3O- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 382. ± 2. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 376.02 ± 0.62 | kcal/mol | H-TS | Nee, Osterwalder, et al., 2006 | gas phase |
ΔrG° | 376.04 ± 0.55 | kcal/mol | H-TS | Osborn, Leahy, et al., 1998 | gas phase |
ΔrG° | 374.0 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; The acidity is 1.2 kcal/mol stronger than that from the D-EA cycle, due to the multi-compound fit for the acidity scale.; value altered from reference due to change in acidity scale |
ΔrG° | 374.6 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
ΔrG° | 375.10 ± 0.60 | kcal/mol | TDEq | Meot-ner and Sieck, 1986 | gas phase; Experimental entropy: 21.5 eu, 0.6 less than H2O |
HS- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 351.4 ± 0.7 | kcal/mol | AVG | N/A | Average of 6 out of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 344.4 ± 3.0 | kcal/mol | H-TS | Rempala and Ervin, 2000 | gas phase |
ΔrG° | 344.8 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 344.90 ± 0.10 | kcal/mol | H-TS | Shiell, Hu, et al., 1900 | gas phase; 0K:350.125±0.009 kcal/mol, corr to 298K from Gurvich, Veyts, et al., With EA( Breyer, Frey, et al., 1981)BDE(0K)=89.97±0.05 |
ΔrG° | 345.6 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase |
ΔrG° | 342.30 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; MnO2-(t); ; ΔS(EA)=5.4 |
H2P- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 363.8 ± 1.5 | kcal/mol | D-EA | Ervin and Lineberger, 2005 | gas phase; High level calcns( Curtiss, Raghavachari, et al., 1991, Ricca and Bauschlicher, 1998) give DH ca. 84 |
ΔrH° | 370.8 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; The D-EA cycle does not close by 7 kcal/mol. The reason for this discrepancy is not known; value altered from reference due to change in acidity scale |
ΔrH° | 364.3 ± 4.6 | kcal/mol | EIAE | Halmann and Platzner, 1969 | gas phase |
ΔrH° | <366.6 ± 4.6 | kcal/mol | EIAE | Ebinghaus, Kraus, et al., 1964 | gas phase |
ΔrH° | 365.60 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; MnF5-(q); ; ΔS(EA)=2.9 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 356.4 ± 1.6 | kcal/mol | H-TS | Ervin and Lineberger, 2005 | gas phase; High level calcns( Curtiss, Raghavachari, et al., 1991, Ricca and Bauschlicher, 1998) give DH ca. 84 |
ΔrG° | 363.4 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; The D-EA cycle does not close by 7 kcal/mol. The reason for this discrepancy is not known; value altered from reference due to change in acidity scale |
ΔrG° | 358.70 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; MnF5-(q); ; ΔS(EA)=2.9 |
C6H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 401.22 ± 0.50 | kcal/mol | G+TS | Davico, Bierbaum, et al., 1995 | gas phase; Revised per Ervin and DeTuro, 2002 change in NH3 acidity. Alecu, Gao, et al., 2007 using thermal methods, agrees with this BDE: 112.8±0.6; value altered from reference due to change in acidity scale |
ΔrH° | 401.16 ± 0.21 | kcal/mol | D-EA | Gunion, Gilles, et al., 1992 | gas phase |
ΔrH° | 400.7 ± 2.5 | kcal/mol | TDEq | Meot-ner and Sieck, 1986 | gas phase |
ΔrH° | 401. ± 10. | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase |
ΔrH° | 398.0 ± 5.6 | kcal/mol | G+TS | Bohme and Young, 1971 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 392.40 ± 0.40 | kcal/mol | IMRE | Davico, Bierbaum, et al., 1995 | gas phase; Revised per Ervin and DeTuro, 2002 change in NH3 acidity. Alecu, Gao, et al., 2007 using thermal methods, agrees with this BDE: 112.8±0.6; value altered from reference due to change in acidity scale |
ΔrG° | 390.9 ± 2.0 | kcal/mol | TDEq | Meot-ner and Sieck, 1986 | gas phase |
ΔrG° | 390.1 ± 6.5 | kcal/mol | IMRB | Bartmess and McIver Jr., 1979 | gas phase |
ΔrG° | 389.2 ± 5.5 | kcal/mol | IMRB | Bohme and Young, 1971 | gas phase |
H3Si- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 373.9 ± 2.1 | kcal/mol | G+TS | Gal, Decouzon, et al., 2001 | gas phase |
ΔrH° | 372.9 ± 2.1 | kcal/mol | G+TS | Wetzel, Salomon, et al., 1989 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 372.80 ± 0.84 | kcal/mol | D-EA | Nimlos and Ellison, 1986 | gas phase |
ΔrH° | 372.0 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 373.90 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; MnS-(t); ; ΔS(EA)=5.7 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 365.7 ± 2.0 | kcal/mol | IMRE | Gal, Decouzon, et al., 2001 | gas phase |
ΔrG° | 364.7 ± 2.0 | kcal/mol | IMRE | Wetzel, Salomon, et al., 1989 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 364.58 ± 0.94 | kcal/mol | H-TS | Nimlos and Ellison, 1986 | gas phase |
ΔrG° | 363.8 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 366.40 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; MnS-(t); ; ΔS(EA)=5.7 |
C6H4F- + =
By formula: C6H4F- + H+ = C6H5F
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 386.8 ± 2.1 | kcal/mol | G+TS | Buker, Nibbering, et al., 1997 | gas phase |
ΔrH° | 387.3 ± 2.1 | kcal/mol | G+TS | Andrade and Riveros, 1996 | gas phase |
ΔrH° | 387.2 ± 2.5 | kcal/mol | TDEq | Meot-ner and Kafafi, 1988 | gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho. |
ΔrH° | 387.2 ± 2.5 | kcal/mol | Bran | Wenthold and Squires, 1995, 2 | gas phase; By HO- cleavage of substituted silanes |
ΔrH° | 387.2 ± 5.4 | kcal/mol | G+TS | Briscese and Riveros, 1975 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 378.6 ± 2.0 | kcal/mol | IMRE | Buker, Nibbering, et al., 1997 | gas phase |
ΔrG° | 379.1 ± 2.0 | kcal/mol | IMRE | Andrade and Riveros, 1996 | gas phase |
ΔrG° | 378.9 ± 2.0 | kcal/mol | TDEq | Meot-ner and Kafafi, 1988 | gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho. |
ΔrG° | 379.0 ± 2.6 | kcal/mol | H-TS | Wenthold and Squires, 1995, 2 | gas phase; By HO- cleavage of substituted silanes |
ΔrG° | 379.0 ± 5.3 | kcal/mol | IMRB | Briscese and Riveros, 1975 | gas phase |
FO3S- + =
By formula: FO3S- + H+ = HFO3S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 307.1 ± 2.6 | kcal/mol | G+TS | Viggiano, Henchman, et al., 1992 | gas phase |
ΔrH° | 311.11 | kcal/mol | Acid | Larson and McMahon, 1985 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable. |
ΔrH° | <313.6 ± 2.0 | kcal/mol | EIAE | Adams, Smith, et al., 1986 | gas phase; From FSO3H (AP 0eV) |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 300.0 ± 2.5 | kcal/mol | IMRB | Viggiano, Henchman, et al., 1992 | gas phase |
ΔrG° | 304.02 ± 0.30 | kcal/mol | H-TS | Larson and McMahon, 1985 | gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable. |
ΔrG° | <306.5 ± 3.0 | kcal/mol | H-TS | Adams, Smith, et al., 1986 | gas phase; From FSO3H (AP 0eV) |
C3H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 410. ± 3. | kcal/mol | AVG | N/A | Average of 5 out of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 401. ± 3. | kcal/mol | AVG | N/A | Average of 3 out of 6 values; Individual data points |
HO4S- + =
By formula: HO4S- + H+ = H2O4S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 309.6 ± 5.4 | kcal/mol | D-EA | Wang, Nicholas, et al., 2000 | gas phase; Lit BDE seems too weak. This plus Viggiano, Henchman, et al., 1992 gives BDE=106 |
ΔrH° | 309.6 ± 2.6 | kcal/mol | G+TS | Viggiano, Henchman, et al., 1992 | gas phase |
ΔrH° | 316.80 | kcal/mol | Latt | House Jr. and Kemper, 1987 | gas phase; From lattice energy of NH4HSO4, with new PA(NH3) |
ΔrH° | <315.40 | kcal/mol | G+TS | Vigiano, Perry, et al., 1980 | gas phase; I- + H2SO4 ->. |
ΔrH° | <313.6 ± 2.0 | kcal/mol | EIAE | Adams, Smith, et al., 1986 | gas phase; From H2SO4 (AP 0eV) |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 302.3 ± 5.5 | kcal/mol | H-TS | Wang, Nicholas, et al., 2000 | gas phase; Lit BDE seems too weak. This plus Viggiano, Henchman, et al., 1992 gives BDE=106 |
ΔrG° | 302.3 ± 2.5 | kcal/mol | IMRB | Viggiano, Henchman, et al., 1992 | gas phase |
ΔrG° | <308.00 | kcal/mol | IMRB | Vigiano, Perry, et al., 1980 | gas phase; I- + H2SO4 ->. |
ΔrG° | <306.2 ± 2.3 | kcal/mol | H-TS | Adams, Smith, et al., 1986 | gas phase; From H2SO4 (AP 0eV) |
F2N- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 371.0 ± 2.1 | kcal/mol | G+TS | Koppel, Taft, et al., 1994 | gas phase; Exptl, not interpolated dHf(F2NH) from Gurvich, Veyts, et al., is used. It agrees far better with MO calns |
ΔrH° | 360.0 ± 2.1 | kcal/mol | IMRE | Koppel, Pikver, et al., 1981 | gas phase; This acidity disagrees with the authors' later( Koppel, Taft, et al., 1994) value by 10 kcal/mol, but agrees with G3(MP2) computations much better.The acidity of HNF2 is not well known therefore. |
ΔrH° | 365.7 ± 3.5 | kcal/mol | D-EA | Ruckhaberle, Lehmann, et al., 1997 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 363.3 ± 2.0 | kcal/mol | IMRE | Koppel, Taft, et al., 1994 | gas phase; Exptl, not interpolated dHf(F2NH) from Gurvich, Veyts, et al., is used. It agrees far better with MO calns |
ΔrG° | 352.2 ± 2.0 | kcal/mol | H-TS | Koppel, Pikver, et al., 1981 | gas phase; This acidity disagrees with the authors' later( Koppel, Taft, et al., 1994) value by 10 kcal/mol, but agrees with G3(MP2) computations much better.The acidity of HNF2 is not well known therefore. |
C6H7Si- + =
By formula: C6H7Si- + H+ = C6H8Si
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 369.2 ± 2.1 | kcal/mol | G+TS | Gal, Decouzon, et al., 2001 | gas phase |
ΔrH° | 368.1 ± 2.1 | kcal/mol | G+TS | Wetzel, Salomon, et al., 1989 | gas phase; 1.2 kcal/mol stronger than tBuCH(iPr)OH; value altered from reference due to change in acidity scale |
ΔrH° | 368.7 ± 3.0 | kcal/mol | D-EA | Wetzel, Salomon, et al., 1989 | gas phase; D-EA cycle give BDE=87.7±2.2 kcal/mol |
ΔrH° | 370.7 ± 4.1 | kcal/mol | G+TS | Damrauer, Kass, et al., 1988 | gas phase; Between HF and acetone |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 362.1 ± 2.0 | kcal/mol | IMRE | Gal, Decouzon, et al., 2001 | gas phase |
ΔrG° | 361.0 ± 2.0 | kcal/mol | IMRE | Wetzel, Salomon, et al., 1989 | gas phase; 1.2 kcal/mol stronger than tBuCH(iPr)OH; value altered from reference due to change in acidity scale |
ΔrG° | 361.5 ± 3.1 | kcal/mol | H-TS | Wetzel, Salomon, et al., 1989 | gas phase; D-EA cycle give BDE=87.7±2.2 kcal/mol |
ΔrG° | 363.6 ± 4.0 | kcal/mol | IMRB | Damrauer, Kass, et al., 1988 | gas phase; Between HF and acetone |
CF3- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 378.0 ± 1.4 | kcal/mol | D-EA | Deyerl, Alconcel, et al., 2001 | gas phase; Adiabatic EA, from vibrational structure of spectrum |
ΔrH° | 377.0 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give ΔHacid=379.9, ΔGacid=372.0; value altered from reference due to change in acidity scale |
ΔrH° | 376.0 ± 4.5 | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 370.3 ± 1.5 | kcal/mol | H-TS | Deyerl, Alconcel, et al., 2001 | gas phase; Adiabatic EA, from vibrational structure of spectrum |
ΔrG° | 369.2 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; Paulino and Squires, 1991 suggests that this acidity may be too weak by ca. 5 kcal/mol. However, G2 calcn(JEB) give ΔHacid=379.9, ΔGacid=372.0; value altered from reference due to change in acidity scale |
C2H3O- + =
By formula: C2H3O- + H+ = C2H4O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 366.42 ± 0.81 | kcal/mol | D-EA | Mead, Lykke, et al., 1984 | gas phase; Uncertainty: 6 millical/mol (0.26 micro-eV).Dipolebound state at ca. 14.3 cal/mol (5 cm-1) |
ΔrH° | 365.8 ± 2.2 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; Acid: ethanal. The enol is 9.6 kcal/mol more acidic: Holmes and Lossing, 1982; value altered from reference due to change in acidity scale |
ΔrH° | 366.5 ± 2.9 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 359.6 ± 1.2 | kcal/mol | H-TS | Mead, Lykke, et al., 1984 | gas phase; Uncertainty: 6 millical/mol (0.26 micro-eV).Dipolebound state at ca. 14.3 cal/mol (5 cm-1) |
ΔrG° | 359.0 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; Acid: ethanal. The enol is 9.6 kcal/mol more acidic: Holmes and Lossing, 1982; value altered from reference due to change in acidity scale |
ΔrG° | 359.7 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase |
By formula: CHO2- + H+ = CH2O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 346.2 ± 1.2 | kcal/mol | D-EA | Kim, Bradforth, et al., 1995 | gas phase; dHacid(0K) = 344.67±0.62 kcal/mol |
ΔrH° | 345.3 ± 2.2 | kcal/mol | G+TS | Caldwell, Renneboog, et al., 1989 | gas phase |
ΔrH° | 345.4 ± 2.2 | kcal/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 345.2 ± 2.9 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase |
ΔrH° | 340.1 ± 4.6 | kcal/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 339.2 ± 1.5 | kcal/mol | H-TS | Kim, Bradforth, et al., 1995 | gas phase; dHacid(0K) = 344.67±0.62 kcal/mol |
ΔrG° | 338.3 ± 2.0 | kcal/mol | IMRE | Caldwell, Renneboog, et al., 1989 | gas phase |
ΔrG° | 338.4 ± 2.0 | kcal/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 338.2 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase |
H3Ge- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 358.7 ± 2.1 | kcal/mol | G+TS | Gal, Decouzon, et al., 2001 | gas phase |
ΔrH° | 358.9 ± 1.3 | kcal/mol | G+TS | Decouzon, Gal, et al., 1993 | gas phase; The neutral acid ΔHf may be ca. 4 kcal/mol too positive: G2 calculations, Mayer, Gal, et al., 1997 |
ΔrH° | >356.0 ± 2.7 | kcal/mol | D-EA | Reed and Brauman, 1974 | gas phase |
ΔrH° | 362.00 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; Fe(CO)-(q); ; ΔS(EA)=5.0 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 350.6 ± 2.0 | kcal/mol | IMRE | Gal, Decouzon, et al., 2001 | gas phase |
ΔrG° | 350.8 ± 1.2 | kcal/mol | IMRE | Decouzon, Gal, et al., 1993 | gas phase; The neutral acid ΔHf may be ca. 4 kcal/mol too positive: G2 calculations, Mayer, Gal, et al., 1997 |
ΔrG° | >347.9 ± 2.8 | kcal/mol | H-TS | Reed and Brauman, 1974 | gas phase |
ΔrG° | 353.90 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; Fe(CO)-(q); ; ΔS(EA)=5.0 |
CH5Si- + =
By formula: CH5Si- + H+ = CH6Si
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 377.4 ± 2.1 | kcal/mol | G+TS | Gal, Decouzon, et al., 2001 | gas phase |
ΔrH° | 378.0 ± 3.0 | kcal/mol | D-EA | Wetzel, Salomon, et al., 1989 | gas phase |
ΔrH° | 378.0 ± 2.1 | kcal/mol | G+TS | Wetzel, Salomon, et al., 1989 | gas phase; 0.8 kcal/mol weaker than iPrOH; value altered from reference due to change in acidity scale |
ΔrH° | 385.4 ± 4.1 | kcal/mol | G+TS | Damrauer, Kass, et al., 1988 | gas phase; Between furan and methanol. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 369.0 ± 2.0 | kcal/mol | IMRE | Gal, Decouzon, et al., 2001 | gas phase |
ΔrG° | 369.6 ± 3.1 | kcal/mol | H-TS | Wetzel, Salomon, et al., 1989 | gas phase |
ΔrG° | 369.6 ± 2.0 | kcal/mol | IMRE | Wetzel, Salomon, et al., 1989 | gas phase; 0.8 kcal/mol weaker than iPrOH; value altered from reference due to change in acidity scale |
ΔrG° | 377.0 ± 4.0 | kcal/mol | IMRB | Damrauer, Kass, et al., 1988 | gas phase; Between furan and methanol. |
C3HF6- + =
By formula: C3HF6- + H+ = C3H2F6
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 363.7 ± 4.1 | kcal/mol | G+TS | McDonald, Chowdhury, et al., 1984 | gas phase; Weaker than Koppel, Taft, et al., 1994 by 12 kcal/mol, but agree with G3MP2B3 calculations better. Between PhCOCH3, CF3CH2OH.; value altered from reference due to change in acidity scale |
ΔrH° | 351.6 ± 2.2 | kcal/mol | G+TS | Koppel, Taft, et al., 1994 | gas phase; 12 kcal/mol stronger than McDonald, Chowdhury, et al., 1984. Dissociative proton transfer to CF3CH=CF2 and HF? |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 356.0 ± 4.0 | kcal/mol | IMRB | McDonald, Chowdhury, et al., 1984 | gas phase; Weaker than Koppel, Taft, et al., 1994 by 12 kcal/mol, but agree with G3MP2B3 calculations better. Between PhCOCH3, CF3CH2OH.; value altered from reference due to change in acidity scale |
ΔrG° | 343.9 ± 2.0 | kcal/mol | IMRE | Koppel, Taft, et al., 1994 | gas phase; 12 kcal/mol stronger than McDonald, Chowdhury, et al., 1984. Dissociative proton transfer to CF3CH=CF2 and HF? |
C5H9O2- + =
By formula: C5H9O2- + H+ = C5H10O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 368.0 ± 3.2 | kcal/mol | D-EA | Baer, Brinkman, et al., 1991 | gas phase; Structure: cyclic H-bonded 5-hydroxypentanal enolate |
ΔrH° | 357.6 ± 2.1 | kcal/mol | G+TS | Baer, Brinkman, et al., 1991 | gas phase; For deprotonation of neutral acetal. |
ΔrH° | 358.9 ± 3.1 | kcal/mol | G+TS | Bartmess, Hays, et al., 1981 | gas phase; Between CF3CH2OH, MeSH for deprotonation, reprotonates at ca. HOAc due to isomerization. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 351.0 ± 2.0 | kcal/mol | IMRB | Baer, Brinkman, et al., 1991 | gas phase; For deprotonation of neutral acetal. |
ΔrG° | 347.0 ± 3.0 | kcal/mol | IMRB | Baer, Brinkman, et al., 1991 | gas phase; For reprotonation of anion: structure is cyclic H-bonded cyclic enolate |
ΔrG° | 352.3 ± 3.0 | kcal/mol | IMRB | Bartmess, Hays, et al., 1981 | gas phase; Between CF3CH2OH, MeSH for deprotonation, reprotonates at ca. HOAc due to isomerization. |
H2As- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 357.5 ± 2.1 | kcal/mol | G+TS | Gal, Maria, et al., 1989 | gas phase |
ΔrH° | 357.8 ± 3.1 | kcal/mol | D-EA | Smyth and Brauman, 1972 | gas phase |
ΔrH° | 361.9 ± 6.1 | kcal/mol | G+TS | Wyatt, Holtz, et al., 1974 | gas phase; Between PH3, H2S; value altered from reference due to change in acidity scale |
ΔrH° | <359.7 ± 4.6 | kcal/mol | EIAE | Ebinghaus, Kraus, et al., 1964 | gas phase; From AsH3 |
ΔrH° | 359.00 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; CrOO-(q); ; ΔS(EA)=1.7 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 350.0 ± 2.0 | kcal/mol | IMRE | Gal, Maria, et al., 1989 | gas phase |
ΔrG° | 354.4 ± 6.0 | kcal/mol | IMRB | Wyatt, Holtz, et al., 1974 | gas phase; Between PH3, H2S; value altered from reference due to change in acidity scale |
ΔrG° | 352.20 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; CrOO-(q); ; ΔS(EA)=1.7 |
C6H13O- + =
By formula: C6H13O- + H+ = C6H14O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 371.9 ± 2.0 | kcal/mol | D-EA | Mihalick, Gatev, et al., 1996 | gas phase; Derived BDE: 103.3±2.8 kcal/mol |
ΔrH° | 371.4 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
ΔrH° | 371.1 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 365.1 ± 2.0 | kcal/mol | IMRE | Clifford, Wenthold, et al., 1998 | gas phase |
ΔrG° | 365.3 ± 2.1 | kcal/mol | H-TS | Mihalick, Gatev, et al., 1996 | gas phase; Derived BDE: 103.3±2.8 kcal/mol |
ΔrG° | 364.8 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
ΔrG° | 364.5 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
C3H3- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 380.3 ± 2.1 | kcal/mol | G+TS | Gal, Decouzon, et al., 2001 | gas phase |
ΔrH° | 381.8 ± 2.3 | kcal/mol | D-EA | Robinson, Polak, et al., 1995 | gas phase |
ΔrH° | 381.1 ± 2.1 | kcal/mol | G+TS | Robinson, Polak, et al., 1995 | gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme |
ΔrH° | 381.0 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 372.6 ± 2.0 | kcal/mol | IMRE | Gal, Decouzon, et al., 2001 | gas phase |
ΔrG° | 373.4 ± 2.0 | kcal/mol | IMRE | Robinson, Polak, et al., 1995 | gas phase; Relative to MeOH at 375.0. isomerization accounted for in kinetic scheme |
ΔrG° | 373.3 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
C7H7- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 382.33 ± 0.45 | kcal/mol | D-EA | Gunion, Gilles, et al., 1992 | gas phase; Kim, Wenthold, et al., 1999, with LN2 cooling of the ion, gives the same EA |
ΔrH° | 380.8 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 379.2 ± 2.1 | kcal/mol | G+TS | Gal, Decouzon, et al., 2001 | gas phase |
ΔrH° | 377.0 ± 3.5 | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase |
ΔrH° | 384.5 ± 7.1 | kcal/mol | G+TS | Bohme and Young, 1971 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 373.7 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 372.1 ± 2.0 | kcal/mol | IMRE | Gal, Decouzon, et al., 2001 | gas phase |
ΔrG° | 377.4 ± 7.0 | kcal/mol | IMRB | Bohme and Young, 1971 | gas phase |
C3H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 391.10 ± 0.30 | kcal/mol | G+TS | Ellison, Davico, et al., 1996 | gas phase; calculated dSacid=24.2±1.0 eu |
ΔrH° | 390.5 ± 1.0 | kcal/mol | D-EA | Wenthold, Polak, et al., 1996 | gas phase |
ΔrH° | 390.7 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 390.25 ± 0.65 | kcal/mol | G+TS | Mackay, Lien, et al., 1978 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 383.80 ± 0.10 | kcal/mol | IMRE | Ellison, Davico, et al., 1996 | gas phase; calculated dSacid=24.2±1.0 eu |
ΔrG° | 383.9 ± 1.1 | kcal/mol | H-TS | Wenthold, Polak, et al., 1996 | gas phase |
ΔrG° | 384.1 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 383.60 ± 0.50 | kcal/mol | IMRE | Mackay, Lien, et al., 1978 | gas phase |
C4H9O- + =
By formula: C4H9O- + H+ = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 375.3 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
ΔrH° | 375.4 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 375.0 ± 2.9 | kcal/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 368.7 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
ΔrG° | 368.8 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 368.4 ± 2.8 | kcal/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
C4H4N- + =
By formula: C4H4N- + H+ = C4H5N
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 357.3 ± 3.0 | kcal/mol | G+TS | Luna, Mo, et al., 2006 | gas phase; Acid CH3CH=CHCN. Between MeSH, EtSH |
ΔrH° | 358.8 ± 3.1 | kcal/mol | G+TS | Chou, Dahlke, et al., 1993 | gas phase; Acid: CH2=CHCH2CN |
ΔrH° | 363.5 ± 5.1 | kcal/mol | G+TS | Dahlke and Kass, 1991 | gas phase; Between MeCHO, HCONH2. Reprotonation site uncertain. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 349.9 ± 3.0 | kcal/mol | IMRB | Luna, Mo, et al., 2006 | gas phase; Acid CH3CH=CHCN. Between MeSH, EtSH |
ΔrG° | 351.7 ± 3.0 | kcal/mol | IMRB | Chou, Dahlke, et al., 1993 | gas phase; Acid: CH2=CHCH2CN |
ΔrG° | 356.3 ± 5.0 | kcal/mol | IMRB | Dahlke and Kass, 1991 | gas phase; Between MeCHO, HCONH2. Reprotonation site uncertain. |
ΔrG° | <365.0 ± 2.0 | kcal/mol | IMRB | Dawson and Nibbering, 1980 | gas phase; Acid: CH2=CHCH2CN |
C4H9O- + =
By formula: C4H9O- + H+ = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 374.1 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
ΔrH° | 374.2 ± 2.1 | kcal/mol | G+TS | Taft, 1987 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 374.1 ± 2.8 | kcal/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 367.5 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
ΔrG° | 367.6 ± 2.0 | kcal/mol | IMRE | Taft, 1987 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 367.5 ± 2.7 | kcal/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 333.40 | kcal/mol | N/A | Martin and Hepburn, 1998 | gas phase; Given: ΔHacid(0K)=116288.7±0.6 cm-1, or 332.486±0.002 kcal/mol |
ΔrH° | 333.6 ± 2.1 | kcal/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 329.10 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; FeCC-(q); ; ΔS(EA)=5.0 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 328.10 ± 0.10 | kcal/mol | H-TS | Martin and Hepburn, 1998 | gas phase; Given: ΔHacid(0K)=116288.7±0.6 cm-1, or 332.486±0.002 kcal/mol |
ΔrG° | 328.3 ± 2.0 | kcal/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 323.70 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; FeCC-(q); ; ΔS(EA)=5.0 |
C2H5O- + =
By formula: C2H5O- + H+ = C2H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 379.2 ± 1.0 | kcal/mol | D-EA | Ramond, Davico, et al., 2000 | gas phase |
ΔrH° | 378.0 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
ΔrH° | 377.4 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 379.10 ± 0.10 | kcal/mol | CIDT | DeTuri and Ervin, 1999 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 372.6 ± 1.1 | kcal/mol | H-TS | Ramond, Davico, et al., 2000 | gas phase |
ΔrG° | 371.4 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
ΔrG° | 370.8 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
C4H9O- + =
By formula: C4H9O- + H+ = C4H10O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 374.7 ± 1.0 | kcal/mol | D-EA | Ramond, Davico, et al., 2000 | gas phase |
ΔrH° | 374.6 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 376.00 ± 0.70 | kcal/mol | CIDT | DeTuri and Ervin, 1999 | gas phase |
ΔrH° | 374.3 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 368.1 ± 1.1 | kcal/mol | H-TS | Ramond, Davico, et al., 2000 | gas phase |
ΔrG° | 368.0 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 367.7 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
C3H7O- + =
By formula: C3H7O- + H+ = C3H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 375.1 ± 1.0 | kcal/mol | D-EA | Ramond, Davico, et al., 2000 | gas phase |
ΔrH° | 375.4 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 376.7 ± 1.0 | kcal/mol | CIDT | DeTuri and Ervin, 1999 | gas phase |
ΔrH° | 375.7 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 368.5 ± 1.1 | kcal/mol | H-TS | Ramond, Davico, et al., 2000 | gas phase |
ΔrG° | 368.8 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 369.1 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
C2H3- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 407. ± 2. | kcal/mol | AVG | N/A | Average of 5 out of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 401.00 ± 0.50 | kcal/mol | IMRE | Ervin, Gronert, et al., 1990 | gas phase |
ΔrG° | 399.1 ± 2.1 | kcal/mol | H-TS | DePuy, Gronert, et al., 1989 | gas phase |
ΔrG° | 398.6 ± 4.9 | kcal/mol | H-TS | Peerboom, Rademaker, et al., 1992 | gas phase |
ΔrG° | >397.00 | kcal/mol | IMRB | Froelicher, Freiser, et al., 1986 | gas phase |
HSe- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 341.48 ± 0.70 | kcal/mol | D-EA | Stoneman and Larson, 1986 | gas phase; Wagman, Evans, et al., 1982 ΔHf(AH) = 7.1 kcal/mol |
ΔrH° | 342.7 ± 9.1 | kcal/mol | G+TS | Dixon, Holtz, et al., 1972 | gas phase; Between H2S, HCl; value altered from reference due to change in acidity scale |
ΔrH° | 340.50 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; MnO-(t); ; ΔS(EA)=5.5 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 335.19 ± 0.80 | kcal/mol | H-TS | Stoneman and Larson, 1986 | gas phase; Wagman, Evans, et al., 1982 ΔHf(AH) = 7.1 kcal/mol |
ΔrG° | 336.4 ± 9.0 | kcal/mol | IMRB | Dixon, Holtz, et al., 1972 | gas phase; Between H2S, HCl; value altered from reference due to change in acidity scale |
ΔrG° | 334.20 | kcal/mol | N/A | Check, Faust, et al., 2001 | gas phase; MnO-(t); ; ΔS(EA)=5.5 |
CHO3- + =
By formula: CHO3- + H+ = CH2O3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 350.6 ± 3.4 | kcal/mol | G+TS | Villano, Eyet, et al., 2010 | gas phase; Between HOAc, tBuSH. For less-stable (+3.3 kcal) non-H-bonded) isomer of acid |
ΔrH° | <370.6 ± 2.2 | kcal/mol | G+TS | Bowie, DePuy, et al., 1986 | gas phase; More acidic than acetone. Formed from DMF + HOO-; oxidises NO to NO2. Computations indicate HOF(A-) ca. -77, dHacid ca. 349 kcal/m |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 344.0 ± 3.3 | kcal/mol | IMRB | Villano, Eyet, et al., 2010 | gas phase; Between HOAc, tBuSH. For less-stable (+3.3 kcal) non-H-bonded) isomer of acid |
ΔrG° | <364.0 ± 2.0 | kcal/mol | IMRB | Bowie, DePuy, et al., 1986 | gas phase; More acidic than acetone. Formed from DMF + HOO-; oxidises NO to NO2. Computations indicate HOF(A-) ca. -77, dHacid ca. 349 kcal/m |
C5H7O2- + =
By formula: C5H7O2- + H+ = C5H8O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 343.8 ± 2.1 | kcal/mol | G+TS | Taft and Bordwell, 1988 | gas phase; at 330K: neutral enol/keto ratio should be 8:1 ( Strohmeier and Höhne, 1952) |
ΔrH° | 343.7 ± 2.3 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; At 500K: neutral enol/keto ratio is 1.7:1, Folkendt, Weiss-Lopez, et al., 1989. ΔH=-4.7 kcal/mol, enol favored. Carbonyls anti in anion, via calc: Irikura, 1999 |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 336.7 ± 2.0 | kcal/mol | IMRE | Taft and Bordwell, 1988 | gas phase; at 330K: neutral enol/keto ratio should be 8:1 ( Strohmeier and Höhne, 1952) |
ΔrG° | 336.6 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; At 500K: neutral enol/keto ratio is 1.7:1, Folkendt, Weiss-Lopez, et al., 1989. ΔH=-4.7 kcal/mol, enol favored. Carbonyls anti in anion, via calc: Irikura, 1999 |
C2H2N- + =
By formula: C2H2N- + H+ = C2H3N
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 372.9 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 369.0 ± 4.5 | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase |
ΔrH° | 373.3 ± 2.6 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase |
ΔrH° | 374.8 ± 2.0 | kcal/mol | D-EA | Zimmerman and Brauman, 1977 | gas phase |
ΔrH° | 366.6 ± 4.6 | kcal/mol | EIAE | Heni and Illenberger, 1986 | gas phase; From MeCN |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 365.2 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 365.6 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase |
ΔrG° | 367.2 ± 2.1 | kcal/mol | H-TS | Zimmerman and Brauman, 1977 | gas phase |
By formula: C2H3O2- + H+ = C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 348.2 ± 1.4 | kcal/mol | CIDC | Angel and Ervin, 2006 | gas phase |
ΔrH° | 348.1 ± 2.2 | kcal/mol | G+TS | Taft and Topsom, 1987 | gas phase |
ΔrH° | 348.6 ± 2.1 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase |
ΔrH° | 348.7 ± 2.2 | kcal/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 343.20 ± 0.70 | kcal/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 341.1 ± 2.0 | kcal/mol | IMRE | Taft and Topsom, 1987 | gas phase |
ΔrG° | 341.5 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase |
ΔrG° | 341.7 ± 2.0 | kcal/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
C3H3- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 380.0 ± 2.0 | kcal/mol | D-EA | Robinson, Polak, et al., 1995 | gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic. |
ΔrH° | 381.4 ± 3.1 | kcal/mol | G+TS | Robinson, Polak, et al., 1995 | gas phase; Relative to MeOH at 375.0; kinetic scheme factors in isomerization |
ΔrH° | 380.6 ± 2.1 | kcal/mol | D-EA | Oakes and Ellison, 1983 | gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 372.8 ± 3.0 | kcal/mol | IMRE | Robinson, Polak, et al., 1995 | gas phase; Relative to MeOH at 375.0; kinetic scheme factors in isomerization |
ΔrG° | 372.0 ± 2.2 | kcal/mol | H-TS | Oakes and Ellison, 1983 | gas phase; Neutral acid: allene. Propyne would be 1.0 kcal/mol less acidic. |
O3P- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 310.8 ± 4.2 | kcal/mol | D-EA | Wang and Wang, 1999 | gas phase |
ΔrH° | 310.8 ± 2.6 | kcal/mol | G+TS | Viggiano, Henchman, et al., 1992 | gas phase |
ΔrH° | 310.7 ± 3.6 | kcal/mol | Endo | Viggiano, Morris, et al., 1991 | gas phase |
ΔrH° | <316.3 ± 3.1 | kcal/mol | G+TS | Henchman, Viggiano, et al., 1985 | gas phase; The neutral thermochemistry appears to be in conflict with computational values |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 303.5 ± 4.3 | kcal/mol | H-TS | Wang and Wang, 1999 | gas phase |
ΔrG° | 303.5 ± 2.5 | kcal/mol | IMRB | Viggiano, Henchman, et al., 1992 | gas phase |
ΔrG° | <309.0 ± 3.0 | kcal/mol | IMRB | Henchman, Viggiano, et al., 1985 | gas phase; The neutral thermochemistry appears to be in conflict with computational values |
CHCl2- + =
By formula: CHCl2- + H+ = CH2Cl2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 375.7 ± 2.2 | kcal/mol | G+TS | Born, Ingemann, et al., 2000 | gas phase; D-EA from this reference yields BDE = 96.0±3.2 kcal/mol |
ΔrH° | 374.5 ± 3.1 | kcal/mol | G+TS | Bohme, Lee-Ruff, et al., 1972 | gas phase; Comparable to DMSO; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 368.0 ± 2.0 | kcal/mol | IMRE | Born, Ingemann, et al., 2000 | gas phase; D-EA from this reference yields BDE = 96.0±3.2 kcal/mol |
ΔrG° | 369.00 ± 0.70 | kcal/mol | IMRE | Poutsma, Paulino, et al., 1997 | gas phase; relative to tBuOH at ΔGacid = 369.3 |
ΔrG° | 366.8 ± 3.0 | kcal/mol | IMRB | Bohme, Lee-Ruff, et al., 1972 | gas phase; Comparable to DMSO; value altered from reference due to change in acidity scale |
C7H7O- + =
By formula: C7H7O- + H+ = C7H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 350.2 ± 2.1 | kcal/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 350.2 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 351.6 ± 2.3 | kcal/mol | G+TS | Kebarle and McMahon, 1977 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 343.4 ± 2.0 | kcal/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 343.4 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 344.7 ± 2.0 | kcal/mol | IMRE | Kebarle and McMahon, 1977 | gas phase |
By formula: C7H5O2- + H+ = C7H6O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 340.1 ± 2.2 | kcal/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
ΔrH° | 340.0 ± 2.9 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; Recalculated from data in paper; error in Table vs. ladder |
ΔrH° | 340.2 ± 2.2 | kcal/mol | G+TS | Caldwell, Renneboog, et al., 1989 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 333.0 ± 2.0 | kcal/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; value altered from reference due to change in acidity scale |
ΔrG° | 332.9 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; Recalculated from data in paper; error in Table vs. ladder |
ΔrG° | 333.1 ± 2.0 | kcal/mol | IMRE | Caldwell, Renneboog, et al., 1989 | gas phase |
C11H9- + =
By formula: C11H9- + H+ = C11H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 374.0 ± 2.1 | kcal/mol | G+TS | Bartmess and Griffiths, 1990 | gas phase; Isomer 1-methylene-1,4-dihydronaphthalene: ΔG=349.0±2.0, ΔS=27±2, ΔH=357.1 |
ΔrH° | 370.7 ± 2.5 | kcal/mol | TDEq | Meot-ner, Liebman, et al., 1988 | gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho. |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 365.8 ± 2.0 | kcal/mol | IMRE | Bartmess and Griffiths, 1990 | gas phase; Isomer 1-methylene-1,4-dihydronaphthalene: ΔG=349.0±2.0, ΔS=27±2, ΔH=357.1 |
ΔrG° | 362.4 ± 2.0 | kcal/mol | TDEq | Meot-ner, Liebman, et al., 1988 | gas phase; anchored to 88MEO scale, not the "87 acidity scale". The Kiefer, Zhang, et al., 1997 BDE is for ortho. |
C6H13O- + =
By formula: C6H13O- + H+ = C6H14O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 374.0 ± 2.1 | kcal/mol | G+TS | Higgins and Bartmess, 1998 | gas phase |
ΔrH° | 374.1 ± 3.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results. |
ΔrH° | 373.1 ± 2.8 | kcal/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 367.4 ± 2.0 | kcal/mol | IMRE | Higgins and Bartmess, 1998 | gas phase |
ΔrG° | 367.5 ± 3.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results. |
ΔrG° | 366.5 ± 2.7 | kcal/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
C7H15O- + =
By formula: C7H15O- + H+ = C7H16O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 374.6 ± 2.1 | kcal/mol | G+TS | Higgins and Bartmess, 1998 | gas phase |
ΔrH° | 373.8 ± 3.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results. |
ΔrH° | 372.5 ± 2.8 | kcal/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 368.0 ± 2.0 | kcal/mol | IMRE | Higgins and Bartmess, 1998 | gas phase |
ΔrG° | 367.2 ± 3.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results. |
ΔrG° | 365.9 ± 2.7 | kcal/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
C8H17O- + =
By formula: C8H17O- + H+ = C8H18O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 374.3 ± 2.1 | kcal/mol | G+TS | Higgins and Bartmess, 1998 | gas phase |
ΔrH° | 373.5 ± 3.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results. |
ΔrH° | 371.8 ± 2.8 | kcal/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 367.7 ± 2.0 | kcal/mol | IMRE | Higgins and Bartmess, 1998 | gas phase |
ΔrG° | 366.9 ± 3.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results. |
ΔrG° | 365.2 ± 2.7 | kcal/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
C9H19O- + =
By formula: C9H19O- + H+ = C9H20O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 374.6 ± 2.1 | kcal/mol | G+TS | Higgins and Bartmess, 1998 | gas phase |
ΔrH° | 373.2 ± 3.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results. |
ΔrH° | 371.2 ± 2.8 | kcal/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 368.0 ± 2.0 | kcal/mol | IMRE | Higgins and Bartmess, 1998 | gas phase |
ΔrG° | 366.6 ± 3.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Kinetic method gives energy-dependent results. |
ΔrG° | 364.6 ± 2.7 | kcal/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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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Notes
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- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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