Acetonitrile
- Formula: C2H3N
- Molecular weight: 41.0519
- IUPAC Standard InChIKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
- CAS Registry Number: 75-05-8
- 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. - Other names: Cyanomethane; Ethanenitrile; Ethyl nitrile; Methane, cyano-; Methanecarbonitrile; Methyl cyanide; CH3CN; Acetonitril; Cyanure de methyl; USAF EK-488; Methylkyanid; NA 1648; NCI-C60822; Rcra waste number U003; UN 1648; Ethanonitrile
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 17.70 ± 0.088 | kcal/mol | Ccr | An and Mansson, 1983 | |
ΔfH°gas | 15.74 | kcal/mol | Ccr | Hall and Baldt, 1971 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | 9.694 ± 0.096 | kcal/mol | Ccr | An and Mansson, 1983 | ALS |
ΔfH°liquid | 7.50 | kcal/mol | Ccr | Hall and Baldt, 1971 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -300.270 ± 0.072 | kcal/mol | Ccr | An and Mansson, 1983 | ALS |
ΔcH°liquid | -298.1 ± 1.7 | kcal/mol | Ccr | Hall and Baldt, 1971 | ALS |
ΔcH°liquid | -304. | kcal/mol | Ccb | Lemoult and Jungfleisch, 1909 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 35.760 | cal/mol*K | N/A | Putnam, McEachern, et al., 1965 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
21.91 | 298.15 | Kolker, Kulikov, et al., 1992 | T = 283 to 323 K.; DH |
18.5 | 298.15 | Mirzaliev, Shakhuradov, et al., 1987 | T = 253 to 353 K. Unsmoothed experimental datum given as 1.863 kJ/kg*K at 293 K. Cp(liq) = 1.2838 + 0.0004369T/K + 5.3125x10-6T2/K2 kJ/kg*K (253 to 353 K).; DH |
19.6 | 303.15 | Guseinov and Mirzaliev, 1984 | T = 303 to 343 K. p = 0.1 MPa. Unsmoothed experimental datum given as 1.9930 kJ/kg*K.; DH |
21.9 | 298.15 | de Visser and Somsen, 1979 | DH |
21.9 | 298.15 | de Visser and Somsen, 1979 | DH |
21.9 | 298.15 | De Visser, Heuvelsland, et al., 1978 | DH |
19.7 | 297. | Hall and Baldt, 1971 | DH |
21.86 | 298.15 | Putnam, McEachern, et al., 1965 | T = 20 to 300 K.; DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
MS - José A. Martinho Simões
RCD - Robert C. Dunbar
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- + C2H3N = (Cl- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15. ± 2. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 15.7 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 15.7 | cal/mol*K | PHPMS | Yamabe, Furumiya, et al., 1986 | gas phase; M |
ΔrS° | 14.3 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
ΔrS° | 14.3 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
ΔrS° | 21.4 | cal/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.20 ± 0.20 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrG° | 9.2 ± 2.0 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 8.9 ± 2.6 | kcal/mol | TDAs | Yamabe, Furumiya, et al., 1986 | gas phase; B |
ΔrG° | 10.10 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
ΔrG° | 9.2 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: Br- + C2H3N = (Br- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.3 ± 1.0 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrH° | 12.10 ± 0.40 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 12.90 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12.9 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
ΔrH° | 12.9 | kcal/mol | HPMS | Caldwell, Masucci, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 12.2 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 16.5 | cal/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.70 ± 0.20 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrG° | 8.8 ± 2.0 | kcal/mol | IMRE | Tanabe, Morgon, et al., 1996 | gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B |
ΔrG° | 9.20 ± 0.70 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 8.0 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: I- + C2H3N = (I- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.9 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
ΔrH° | 11.10 ± 0.40 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 11.1 ± 1.1 | kcal/mol | LPES | Dessent, Bailey, et al., 1995 | gas phase; B |
ΔrH° | 11.00 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12. | kcal/mol | PHPMS | Caldwell, Masucci, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 13.8 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 18.2 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.4 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
ΔrG° | 6.6 ± 2.0 | kcal/mol | IMRE | Tanabe, Morgon, et al., 1996 | gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B |
ΔrG° | 6.90 ± 0.50 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: CN- + C2H3N = (CN- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.8 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
ΔrH° | 16.4 ± 3.5 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
ΔrH° | 15.70 | kcal/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.7 | cal/mol*K | PHPMS | Hiraoka, Mizure, et al., 1988 | gas phase; M |
ΔrS° | 14.2 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
ΔrS° | 24.3 | cal/mol*K | N/A | Larson and McMahon, 1987 | gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.5 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B |
ΔrG° | 9.1 ± 2.3 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
ΔrG° | 9.20 | kcal/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B |
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; B |
ΔrH° | 369.0 ± 4.5 | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | 373.3 ± 2.6 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 374.8 ± 2.0 | kcal/mol | D-EA | Zimmerman and Brauman, 1977 | gas phase; B |
ΔrH° | 366.6 ± 4.6 | kcal/mol | EIAE | Heni and Illenberger, 1986 | gas phase; From MeCN; B |
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; B |
ΔrG° | 365.6 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
ΔrG° | 367.2 ± 2.1 | kcal/mol | H-TS | Zimmerman and Brauman, 1977 | gas phase; B |
By formula: (I- • C2H3N) + C2H3N = (I- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.40 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 11.10 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 11.10 ± 0.40 | kcal/mol | N/A | Dessent, Bailey, et al., 1995 | gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B |
ΔrH° | 10.50 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 18.4 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 20.8 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.90 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 4.30 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: C2H4N+ + C2H3N = (C2H4N+ • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.1 ± 2.3 | kcal/mol | CID | Honma, Sunderlin, et al., 1993 | gas phase; guided ion beam CID; M |
ΔrH° | 28.9 | kcal/mol | PHPMS | Allison, Cramer, et al., 1991 | gas phase; M |
ΔrH° | 29.8 | kcal/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
ΔrH° | 29.8 | kcal/mol | PHPMS | Speller and Meot-Ner (Mautner), 1985 | gas phase; M |
ΔrH° | 30.2 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.2 | cal/mol*K | PHPMS | Allison, Cramer, et al., 1991 | gas phase; M |
ΔrS° | 24.8 | cal/mol*K | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
ΔrS° | 24.7 | cal/mol*K | PHPMS | Speller and Meot-Ner (Mautner), 1985 | gas phase; M |
ΔrS° | 29. | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1978 | gas phase; M |
By formula: F- + C2H3N = (F- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.5 ± 2.0 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M |
ΔrH° | 16.0 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | 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° | 13.4 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 17.6 ± 3.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B |
ΔrG° | 12.0 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Cl- • 3C2H3N) + C2H3N = (Cl- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.90 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 9.00 ± 0.80 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 6.20 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.6 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 10.8 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.9 ± 1.2 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 3.00 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Br- • 3C2H3N) + C2H3N = (Br- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.70 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 8.50 ± 0.80 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 5.50 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.6 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 10.9 | cal/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.8 ± 1.2 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 2.20 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Cl- • 2C2H3N) + C2H3N = (Cl- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.20 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12.00 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 10.60 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.6 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 20.1 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.3 ± 1.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 4.60 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Cl- • C2H3N) + C2H3N = (Cl- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.50 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12.00 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 12.20 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 16.3 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 18.9 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.6 ± 1.2 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 6.60 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (I- • 2C2H3N) + C2H3N = (I- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.20 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 9.70 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 9.30 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.9 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 22.1 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3.20 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 2.70 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Br- • 2C2H3N) + C2H3N = (Br- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.20 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 10.40 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 10.00 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 16.7 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 21.7 | cal/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.2 ± 1.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 3.60 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Br- • C2H3N) + C2H3N = (Br- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.70 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 11.50 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 11.80 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.0 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 20.4 | cal/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.6 ± 1.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 5.80 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • 4C2H3N) + C2H3N = (F- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.50 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 5.30 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.6 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 7.4 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.60 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 3.10 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • 2C2H3N) + C2H3N = (F- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.1 ± 1.0 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 11.70 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.4 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 17.9 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.4 ± 2.5 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 6.40 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • C2H3N) + C2H3N = (F- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.7 ± 1.5 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12.90 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | 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° | 14.8 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.8 ± 3.4 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 8.50 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • 3C2H3N) + C2H3N = (F- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.80 ± 0.50 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 10.40 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.3 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 19.6 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.9 ± 1.9 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 4.50 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: C3H9Sn+ + C2H3N = (C3H9Sn+ • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 37.5 | kcal/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 31.4 | cal/mol*K | N/A | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
21.0 | 525. | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
(C2H4N+ • • 2
) +
= (C2H4N+ • 2
• 2
)
By formula: (C2H4N+ • H2O • 2C2H3N) + H2O = (C2H4N+ • 2H2O • 2C2H3N)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.7 | kcal/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. | cal/mol*K | N/A | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
2.8 | 316. | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
By formula: C2H2N- + C2H3N = (C2H2N- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.8 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
ΔrH° | 15.70 | kcal/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.8 | cal/mol*K | PHPMS | Hiraoka, Mizure, et al., 1988 | gas phase; M |
ΔrS° | 13.4 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.8 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
ΔrG° | 8.90 | kcal/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B |
By formula: (Cl- • 7C2H3N) + C2H3N = (Cl- • 8C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy estimated; B,M |
ΔrH° | 2.8 ± 1.2 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 32. | 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° | -0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy estimated; B |
(C2H4N+ • • 4
) +
= (C2H4N+ • 2
• 4
)
By formula: (C2H4N+ • C2H3N • 4H2O) + C2H3N = (C2H4N+ • 2C2H3N • 4H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.4 | kcal/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. | cal/mol*K | N/A | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
7.4 | 318. | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
By formula: (CH6N+ • 2C2H3N) + CH4S = (CH6N+ • CH4S • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.8 | kcal/mol | PHPMS | Meot-Ner (Mautner) and Sieck, 1985 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | N/A | Meot-Ner (Mautner) and Sieck, 1985 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
2.4 | 270. | PHPMS | Meot-Ner (Mautner) and Sieck, 1985 | gas phase; Entropy change calculated or estimated; M |
By formula: C11H10+ + C2H3N = (C11H10+ • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.3 | kcal/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. | cal/mol*K | N/A | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.6 | 303. | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; Entropy change calculated or estimated; M |
By formula: (Cl- • 6C2H3N) + C2H3N = (Cl- • 7C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.40 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 3.9 ± 1.1 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.7 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.2 ± 1.4 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Cl- • 4C2H3N) + C2H3N = (Cl- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.80 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 5.80 ± 0.90 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.1 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.70 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (I- • 3C2H3N) + C2H3N = (I- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.80 ± 0.10 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 7.40 ± 0.80 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.3 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.00 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (I- • 4C2H3N) + C2H3N = (I- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.10 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 10.60 ± 0.90 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 18.9 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.4 ± 1.4 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Cl- • 5C2H3N) + C2H3N = (Cl- • 6C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.50 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 5.8 ± 1.0 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.1 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.80 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Br- • 4C2H3N) + C2H3N = (Br- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.50 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 5.80 ± 0.90 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.2 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.8 ± 1.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Br- • 5C2H3N) + C2H3N = (Br- • 6C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.00 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 5.5 ± 1.0 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.5 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.20 ± 0.90 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Br- • 6C2H3N) + C2H3N = (Br- • 7C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.70 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 3.0 ± 1.1 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.9 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.8 ± 1.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (F- • 6C2H3N) + C2H3N = (F- • 7C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.50 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy estimated; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | 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° | 0.10 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy estimated; B |
C9H9N3O3W (cr) = 0.5 (g) + 0.5
(cr) + 3
(g)
By formula: C9H9N3O3W (cr) = 0.5C6O6W (g) + 0.5W (cr) + 3C2H3N (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.6 | kcal/mol | TD-HFC | Adedeji, Connor, et al., 1978 | The value for the reaction enthalpy corresponds to the thermal decomposition experiments and leads to -99.2 kcal/mol for the enthalpy of formation of W(CO)3(MeCN)3(cr). The value -405.0±12.0 was recommended by the authors Adedeji, Connor, et al., 1978; MS |
By formula: C7H4N2O2- + C2H3N = (C7H4N2O2- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.9 ± 2.0 | kcal/mol | N/A | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.6 | cal/mol*K | PHPMS | Chowdhury, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.1 ± 2.0 | kcal/mol | TDAs | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
By formula: C7H7NO3- + C2H3N = (C7H7NO3- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.8 ± 2.0 | kcal/mol | N/A | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.7 | cal/mol*K | PHPMS | Chowdhury, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.6 ± 2.0 | kcal/mol | TDAs | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
By formula: (Na+ • 4C2H3N) + C2H3N = (Na+ • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.6 ± 0.8 | kcal/mol | CIDT | Valina, 2001 | CH3CN is fifth ligand; RCD |
ΔrH° | 12.7 | kcal/mol | HPMS | Davidson and Kebarle, 1976 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 41.2 | cal/mol*K | HPMS | Davidson and Kebarle, 1976 | gas phase; Entropy change is questionable; M |
C7H4F3NO2- + = (C7H4F3NO2- •
)
By formula: C7H4F3NO2- + C2H3N = (C7H4F3NO2- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.3 ± 2.0 | kcal/mol | N/A | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.4 | cal/mol*K | PHPMS | Chowdhury, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.4 ± 2.0 | kcal/mol | TDAs | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
By formula: (O2- • 2C2H3N) + C2H3N = (O2- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.90 ± 0.60 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.7 | cal/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.50 ± 0.20 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B |
By formula: (O2- • 3C2H3N) + C2H3N = (O2- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.50 ± 0.50 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.4 | cal/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.80 ± 0.10 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B |
By formula: (O2- • C2H3N) + C2H3N = (O2- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.20 ± 0.70 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.0 | cal/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.70 ± 0.40 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B |
By formula: (F- • 5C2H3N) + C2H3N = (F- • 6C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.70 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.8 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.40 ± 0.90 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: NO2- + C2H3N = (NO2- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.40 ± 0.10 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 15.3 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.80 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
(C2H4N+ • 2 •
) +
= (C2H4N+ • 3
•
)
By formula: (C2H4N+ • 2H2O • C2H3N) + H2O = (C2H4N+ • 3H2O • C2H3N)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.3 | kcal/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.3 | cal/mol*K | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
By formula: O2- + C2H3N = (O2- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.40 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.4 | cal/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 11.20 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B |
(C2H4N+ • •
) +
= (C2H4N+ • 2
•
)
By formula: (C2H4N+ • H2O • C2H3N) + H2O = (C2H4N+ • 2H2O • C2H3N)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.3 | kcal/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.2 | cal/mol*K | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
By formula: C4H4N- + C2H3N = (C4H4N- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.8 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.4 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.8 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
(C2H4N+ • •
) +
= (C2H4N+ • 2
•
)
By formula: (C2H4N+ • CH4O • C2H3N) + CH4O = (C2H4N+ • 2CH4O • C2H3N)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.7 | kcal/mol | PHPMS | El-Shall, Olafsdottir, et al., 1991 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.1 | cal/mol*K | PHPMS | El-Shall, Olafsdottir, et al., 1991 | gas phase; M |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
53. | 4100. | M | N/A | |
49. | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
48. | 3500. | L | N/A | |
49. | 4000. | M | N/A | |
29. | X | N/A | Value given here as quoted by missing citation. | |
54. | 4100. | M | N/A | |
29. | R | N/A |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law 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: Takehiko Shimanouchi
Symmetry: C3ν Symmetry Number σ = 3
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a1 | 1 | CH3 s-str | 2954 | A | 2954.1 M | gas | 2942 VS | liq. | ||
a1 | 2 | CN str | 2267 | A | 2266.5 M | gas | 2249 S | liq. | ||
a1 | 3 | CH3 s-deform | 1385 | C | 1376 M | liq. | OC(ν3+ν4) | |||
a1 | 4 | CC str | 920 | A | 920.2 S | gas | 918 S | liq. | ||
e | 5 | CH3 d-str | 3009 | A | 3009.2 S | gas | 2999 S | liq. | ||
e | 6 | CH3 d-deform | 1448 | D | 1447.9 S | gas | 1440 M b | liq. | FR(ν7+ν8) | |
e | 7 | CH3 rock | 1041 | A | 1040.8 M | gas | ||||
e | 8 | CCN bend | 362 | B | 362 S | gas | 380 S | liq. | ||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
S | Strong |
M | Medium |
b | Broad |
FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
A | 0~1 cm-1 uncertainty |
B | 1~3 cm-1 uncertainty |
C | 3~6 cm-1 uncertainty |
D | 6~15 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions T Temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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