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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- Information on this page:
- Other data available:
- Condensed phase thermochemistry data
- Phase change data
- Reaction thermochemistry data: reactions 51 to 100, reactions 101 to 150, reactions 151 to 188
- Henry's Law data
- Ion clustering data
- IR Spectrum
- Mass spectrum (electron ionization)
- UV/Visible spectrum
- Vibrational and/or electronic energy levels
- Gas Chromatography
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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.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 74.04 ± 0.37 | kJ/mol | Ccr | An and Mansson, 1983 | |
ΔfH°gas | 65.86 | kJ/mol | Ccr | Hall and Baldt, 1971 |
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 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° | 61. ± 10. | kJ/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 65.7 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 65.7 | J/mol*K | PHPMS | Yamabe, Furumiya, et al., 1986 | gas phase; M |
ΔrS° | 59.8 | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
ΔrS° | 59.8 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
ΔrS° | 89.5 | J/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° | 42.68 ± 0.84 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrG° | 38. ± 8.4 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 37. ± 11. | kJ/mol | TDAs | Yamabe, Furumiya, et al., 1986 | gas phase; B |
ΔrG° | 42.26 ± 0.84 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
ΔrG° | 38. ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: Br- + C2H3N = (Br- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.8 ± 4.2 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrH° | 50.6 ± 1.7 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 54.0 ± 1.7 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 54.0 ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
ΔrH° | 54.0 | kJ/mol | HPMS | Caldwell, Masucci, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 51.0 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 69.0 | J/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 36.4 ± 0.84 | kJ/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrG° | 37. ± 8.4 | kJ/mol | IMRE | Tanabe, Morgon, et al., 1996 | gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B |
ΔrG° | 38.5 ± 2.9 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 33. ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: I- + C2H3N = (I- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 49.8 ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
ΔrH° | 46.4 ± 1.7 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 46.4 ± 4.6 | kJ/mol | LPES | Dessent, Bailey, et al., 1995 | gas phase; B |
ΔrH° | 46.02 ± 0.84 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 50. | kJ/mol | PHPMS | Caldwell, Masucci, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 57.7 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 76.1 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 27. ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
ΔrG° | 28. ± 8.4 | kJ/mol | IMRE | Tanabe, Morgon, et al., 1996 | gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B |
ΔrG° | 28.9 ± 2.1 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: CN- + C2H3N = (CN- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 57.7 ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
ΔrH° | 69. ± 15. | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
ΔrH° | 65.69 | kJ/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 90.8 | J/mol*K | PHPMS | Hiraoka, Mizure, et al., 1988 | gas phase; M |
ΔrS° | 59.4 | J/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
ΔrS° | 102. | J/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° | 40. ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988 | gas phase; B |
ΔrG° | 38. ± 9.6 | kJ/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
ΔrG° | 38.5 | kJ/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B |
C2H2N- + =
By formula: C2H2N- + H+ = C2H3N
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1560. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1544. ± 19. | kJ/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | 1562. ± 11. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 1568. ± 8.4 | kJ/mol | D-EA | Zimmerman and Brauman, 1977 | gas phase; B |
ΔrH° | 1534. ± 19. | kJ/mol | EIAE | Heni and Illenberger, 1986 | gas phase; From MeCN; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1528. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1530. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
ΔrG° | 1536. ± 8.8 | kJ/mol | H-TS | Zimmerman and Brauman, 1977 | gas phase; B |
By formula: (I- • C2H3N) + C2H3N = (I- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 43.51 ± 0.84 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 46.4 ± 2.9 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 46.4 ± 1.7 | kJ/mol | N/A | Dessent, Bailey, et al., 1995 | gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B |
ΔrH° | 43.93 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 77.0 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 87.0 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 20.5 ± 3.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 18.0 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: C2H4N+ + C2H3N = (C2H4N+ • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 130. ± 9.6 | kJ/mol | CID | Honma, Sunderlin, et al., 1993 | gas phase; guided ion beam CID; M |
ΔrH° | 121. | kJ/mol | PHPMS | Allison, Cramer, et al., 1991 | gas phase; M |
ΔrH° | 125. | kJ/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
ΔrH° | 125. | kJ/mol | PHPMS | Speller and Meot-Ner (Mautner), 1985 | gas phase; M |
ΔrH° | 126. | kJ/mol | PHPMS | Meot-Ner (Mautner), 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 114. | J/mol*K | PHPMS | Allison, Cramer, et al., 1991 | gas phase; M |
ΔrS° | 104. | J/mol*K | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
ΔrS° | 103. | J/mol*K | PHPMS | Speller and Meot-Ner (Mautner), 1985 | gas phase; M |
ΔrS° | 120. | J/mol*K | PHPMS | Meot-Ner (Mautner), 1978 | gas phase; M |
By formula: F- + C2H3N = (F- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 103. ± 8.4 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M |
ΔrH° | 66.9 ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 95.8 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 56.1 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 74. ± 14. | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B |
ΔrG° | 50.2 ± 8.4 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Cl- • 3C2H3N) + C2H3N = (Cl- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 45.6 ± 1.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 37.7 ± 3.3 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 25.9 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 111. | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 45.2 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 12. ± 5.0 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 12.6 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Br- • 3C2H3N) + C2H3N = (Br- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 36.4 ± 1.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 35.6 ± 3.3 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 23.0 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 82.0 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 45.6 | J/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 12. ± 5.0 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 9.20 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Cl- • 2C2H3N) + C2H3N = (Cl- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.9 ± 1.7 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 50.2 ± 2.9 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 44.35 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 82.0 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 84.1 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 22. ± 5.4 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 19.2 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Cl- • C2H3N) + C2H3N = (Cl- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 52.3 ± 1.7 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 50.2 ± 2.9 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 51.04 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 68.2 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 79.1 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 32. ± 5.0 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 27.6 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (I- • 2C2H3N) + C2H3N = (I- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38.5 ± 0.84 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 40.6 ± 2.9 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 38.9 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 83.3 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 92.5 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 13.4 ± 3.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 11.3 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Br- • 2C2H3N) + C2H3N = (Br- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38.5 ± 1.7 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 43.5 ± 2.9 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 41.84 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 69.9 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 90.8 | J/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 18. ± 5.4 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 15.1 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Br- • C2H3N) + C2H3N = (Br- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 49.0 ± 1.7 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 48.1 ± 2.9 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 49.37 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 71.1 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 85.4 | J/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 28. ± 5.4 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 24.3 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • 4C2H3N) + C2H3N = (F- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 48.12 ± 0.84 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 22.2 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 124. | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 31. | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.9 ± 3.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 13.0 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • 2C2H3N) + C2H3N = (F- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 63.2 ± 4.2 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 48.95 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 93.7 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 74.9 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 35. ± 10. | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 26.8 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • C2H3N) + C2H3N = (F- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 74.1 ± 6.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 53.97 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 95.8 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 61.9 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 45. ± 14. | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 35.6 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • 3C2H3N) + C2H3N = (F- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 53.6 ± 2.1 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 43.51 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 82.0 | J/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 21. ± 7.9 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 18.8 | kJ/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: C3H9Sn+ + C2H3N = (C3H9Sn+ • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 157. | kJ/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° | 131. | J/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° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
87.9 | 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° | 41. | kJ/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° | 92. | J/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° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
12. | 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° | 53.6 ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
ΔrH° | 65.69 | kJ/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 95.4 | J/mol*K | PHPMS | Hiraoka, Mizure, et al., 1988 | gas phase; M |
ΔrS° | 56.1 | J/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 37. ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
ΔrG° | 37.2 | kJ/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B |
By formula: (Cl- • 7C2H3N) + C2H3N = (Cl- • 8C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38.5 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy estimated; B,M |
ΔrH° | 12. ± 5.0 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 130. | J/mol*K | N/A | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | -1.7 | kJ/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° | 60.2 | kJ/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° | 92. | J/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° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
31. | 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° | 33. | kJ/mol | PHPMS | Meot-Ner (Mautner) and Sieck, 1985 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | N/A | Meot-Ner (Mautner) and Sieck, 1985 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
10. | 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° | 47.3 | kJ/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 92. | J/mol*K | N/A | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
19. | 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° | 39.3 ± 1.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 16. ± 4.6 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 128. | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.8 ± 5.9 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Cl- • 4C2H3N) + C2H3N = (Cl- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.0 ± 0.84 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 24.3 ± 3.8 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 113. | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.1 ± 3.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (I- • 3C2H3N) + C2H3N = (I- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32.6 ± 0.42 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 31.0 ± 3.3 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 80.8 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.4 ± 1.7 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (I- • 4C2H3N) + C2H3N = (I- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.7 ± 1.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 44.4 ± 3.8 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 79.1 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.9 ± 5.9 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Cl- • 5C2H3N) + C2H3N = (Cl- • 6C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 39.7 ± 0.84 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 24. ± 4.2 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 122. | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3.3 ± 3.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Br- • 4C2H3N) + C2H3N = (Br- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 35.6 ± 1.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 24.3 ± 3.8 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 92.9 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.5 ± 5.4 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Br- • 5C2H3N) + C2H3N = (Br- • 6C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 33.5 ± 0.84 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 23. ± 4.2 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 94.1 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.0 ± 3.8 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Br- • 6C2H3N) + C2H3N = (Br- • 7C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 32.2 ± 1.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 13. ± 4.6 | kJ/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 95.8 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3. ± 5.4 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (F- • 6C2H3N) + C2H3N = (F- • 7C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 35.6 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy estimated; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 120. | J/mol*K | N/A | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.42 | kJ/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° | 195. | kJ/mol | TD-HFC | Adedeji, Connor, et al., 1978 | The value for the reaction enthalpy corresponds to the thermal decomposition experiments and leads to -415. kJ/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° | 58.2 ± 8.4 | kJ/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° | 120. | J/mol*K | PHPMS | Chowdhury, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 17. ± 8.4 | kJ/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° | 57.7 ± 8.4 | kJ/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° | 95.0 | J/mol*K | PHPMS | Chowdhury, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 28. ± 8.4 | kJ/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° | 53. ± 3. | kJ/mol | CIDT | Valina, 2001 | CH3CN is fifth ligand; RCD |
ΔrH° | 53.1 | kJ/mol | HPMS | Davidson and Kebarle, 1976 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 172. | J/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° | 55.6 ± 8.4 | kJ/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° | 97.9 | J/mol*K | PHPMS | Chowdhury, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 23. ± 8.4 | kJ/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° | 49.8 ± 2.5 | kJ/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 103. | J/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 18.8 ± 0.84 | kJ/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B |
By formula: (O2- • 3C2H3N) + C2H3N = (O2- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 39.7 ± 2.1 | kJ/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 93.7 | J/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 11.7 ± 0.42 | kJ/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B |
By formula: (O2- • C2H3N) + C2H3N = (O2- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.4 ± 2.9 | kJ/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 92.0 | J/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 32.2 ± 1.7 | kJ/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B |
By formula: (F- • 5C2H3N) + C2H3N = (F- • 6C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 40.6 ± 0.84 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 116. | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.9 ± 3.8 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: NO2- + C2H3N = (NO2- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 56.07 ± 0.42 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 64.0 | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 36.8 ± 0.84 | kJ/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° | 43.1 | kJ/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 93.3 | J/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° | 68.62 | kJ/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 72.8 | J/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 46.86 | kJ/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° | 64.0 | kJ/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 105. | J/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° | 66.1 ± 4.2 | kJ/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 97.9 | J/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 37. ± 4.2 | kJ/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° | 57.3 | kJ/mol | PHPMS | El-Shall, Olafsdottir, et al., 1991 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 101. | J/mol*K | PHPMS | El-Shall, Olafsdottir, et al., 1991 | gas phase; M |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C2H3N+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 12.20 ± 0.01 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 779.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 748. | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.01101 | EFD | Suess, Liu, et al., 2003 | B |
0.0030 ± 0.0072 | LPES | Bailey, Dessent, et al., 1996 | B |
0.01149 | EFD | Desfrancois, Abdoul-Carime, et al., 1994 | EA: 11.5 meV. Dipole-bound state.; B |
Proton affinity at 298K
Proton affinity (kJ/mol) | Reference | Comment |
---|---|---|
787.4 ± 5.9 | Williams, Denault, et al., 2001 | T = T(eff) = 498-797 KK; propionitrile, butyronitrile, valeronitrile reference compounds; MM |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
12.201 ± 0.002 | PE | Gochel-Dupuis, Delwiche, et al., 1992 | LL |
12.38 ± 0.04 | EI | Harland and McIntosh, 1985 | LBLHLM |
12.3 ± 0.25 | EI | Chess, Lapp, et al., 1982 | LBLHLM |
12.33 ± 0.08 | EI | Allam, Migahed, et al., 1982 | LBLHLM |
12.194 ± 0.005 | PI | Rider, Ray, et al., 1981 | LLK |
12.21 | PE | Kimura, Katsumata, et al., 1981 | LLK |
12.20 ± 0.01 | PE | Staley, Kleckner, et al., 1976 | LLK |
13.14 | PE | Lake and Thompson, 1970 | RDSH |
15.11 | PE | Lake and Thompson, 1970 | RDSH |
12.12 | PE | Frost, Herring, et al., 1970 | RDSH |
13.11 | PE | Frost, Herring, et al., 1970 | RDSH |
15.12 | PE | Frost, Herring, et al., 1970 | RDSH |
16.98 | PE | Frost, Herring, et al., 1970 | RDSH |
12.19 ± 0.01 | PI | Dibeler and Liston, 1968 | RDSH |
12.23 ± 0.05 | EI | Franklin, Wada, et al., 1966 | RDSH |
12.205 ± 0.004 | PI | Nicholson, 1965 | RDSH |
12.22 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
12.46 | PE | Asbrink, Von Niessen, et al., 1980 | Vertical value; LLK |
12.20 | PE | Lake and Thompson, 1970 | Vertical value; RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C+ | 27.0 ± 0.3 | ? | EI | Reed and Snedden, 1956 | RDSH |
CH+ | 22.4 ± 0.2 | ? | EI | Reed and Snedden, 1956 | RDSH |
CH2+ | 15.7 | HCN | EI | Haney and Franklin, 1968 | RDSH |
CH2+ | 14.94 ± 0.02 | HCN | PI | Dibeler and Liston, 1968 | RDSH |
C2HN+ | 15.90 ± 0.08 | ? | EI | Harland and McIntosh, 1985 | LBLHLM |
C2HN+ | 15.1 ± 0.1 | H2 | PI | Dibeler and Liston, 1968 | RDSH |
C2H2N+ | 13.94 ± 0.02 | H | N/A | Holmes, Lossing, et al., 1993 | LL |
C2H2N+ | 14.38 ± 0.04 | H | EI | Harland and McIntosh, 1985 | LBLHLM |
C2H2N+ | 14.75 ± 0.08 | H | EI | Allam, Migahed, et al., 1982 | LBLHLM |
C2H2N+ | 14.01 ± 0.02 | H | PI | Dibeler and Liston, 1968 | RDSH |
C2H2N+ | 13.54 ± 0.08 | H | EI | Franklin, Wada, et al., 1966 | RDSH |
C2H2N+ | 14.28 ± 0.05 | H | EI | Pottie and Lossing, 1961 | RDSH |
C2N+ | 20.00 ± 0.08 | ? | EI | Harland and McIntosh, 1985 | LBLHLM |
De-protonation reactions
C2H2N- + =
By formula: C2H2N- + H+ = C2H3N
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1560. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1544. ± 19. | kJ/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | 1562. ± 11. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 1568. ± 8.4 | kJ/mol | D-EA | Zimmerman and Brauman, 1977 | gas phase; B |
ΔrH° | 1534. ± 19. | kJ/mol | EIAE | Heni and Illenberger, 1986 | gas phase; From MeCN; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1528. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1530. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
ΔrG° | 1536. ± 8.8 | kJ/mol | H-TS | Zimmerman and Brauman, 1977 | gas phase; B |
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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Caldwell and Kebarle, 1984
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Larson and McMahon, 1987
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Cumming and Kebarle, 1978
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Heni and Illenberger, 1986
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Deakyne, Meot-Ner (Mautner), et al., 1986
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Speller and Meot-Ner (Mautner), 1985
Speller, C.V.; Meot-Ner (Mautner), M.,
The Ionic Hydrogen Bond and Ion Solvation. 3. Bonds Involving Cyanides. Correlations with Proton Affinites,
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Meot-Ner (Mautner), 1978
Meot-Ner (Mautner), M.,
Solvation of the Proton by HCN and CH3CN. Condensation of HCN with Ions in the Gas Phase.,
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Stone and Splinter, 1984
Stone, J.A.; Splinter, D.E.,
A high-pressure mass spectrometric study of the binding of (CH3)3Sn+ to lewis bases in the gas phase,
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Meot-ner, 1988, 2
Meot-ner, M.,
The Ionic Hydrogen Bond and Solvation. 7. Interaction Energies of Carbanions with Solvent Molecules,
J. Am. Chem. Soc., 1988, 110, 12, 3858, https://doi.org/10.1021/ja00220a022
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Meot-Ner (Mautner) and Sieck, 1985
Meot-Ner (Mautner), M.; Sieck, L.W.,
The Ionic Hydrogen Bond and Ion Solvation. 4. SH+ O and NH+ S Bonds. Correlations with Proton Affinity. Mutual Effects of Weak and Strong Ligands in Mixed Clusters,
J. Phys. Chem., 1985, 89, 24, 5222, https://doi.org/10.1021/j100270a021
. [all data]
El-Shall and Meot-Ner (Mautner), 1987
El-Shall, M.S.; Meot-Ner (Mautner), M.,
Ionic Charge Transfer Complexes. 3. Delocalised pi Systems as Electron Acceptors and Donors,
J. Phys. Chem., 1987, 91, 5, 1088, https://doi.org/10.1021/j100289a017
. [all data]
Adedeji, Connor, et al., 1978
Adedeji, F.A.; Connor, J.A.; Demain, C.P.; Martinho Simões, J.A.; Skinner, H.A.; Zafarani- Moattar, M.T.,
J. Organometal. Chem., 1978, 149, 333. [all data]
Chowdhury, Grimsrud, et al., 1987
Chowdhury, S.; Grimsrud, E.P.; Kebarle, P.,
Bonding of Charged Delocalized Anions to Protic and Dipolar Aprotic Solvent Molecules,
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Chowdhury, 1987
Chowdhury, S. Grimsrud,
Bonding of Charge Delocalized Anions to Protic and Dipolar Aprotic Solvents,
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Valina, 2001
Valina, A.B.,
Collision-Induced Dissociation and Theoretical Studies of Na+-Acetonitrile Complexes,
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Davidson and Kebarle, 1976
Davidson, W.R.; Kebarle, P.,
Ionic Solvation by Aprotic Solvents. Gas Phase Solvation of the Alkali Ions by Acetonitrile,
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Yamdagni, Payzant, et al., 1973
Yamdagni, R.; Payzant, J.D.; Kebarle, P.,
Solvation of Cl- and O2- with H2O, CH3OH, and CH3CN in the gas phase,
Can. J. Chem., 1973, 51, 2507. [all data]
El-Shall, Olafsdottir, et al., 1991
El-Shall, M.S.; Olafsdottir, S.; Meot-ner (Mautner), M.; Sieck, L.W.,
Energy effects on cluster ion distributions: Beam expansion and thermochemical studies on mixed clusters of methanol and acetonitrile,
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Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
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Dipole-bound negative ions: Collisional destruction and blackbody-radiation-induced photodetachment,
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Bailey, Dessent, et al., 1996
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Vibronic Effects in the Photon Energy Dependent Photoelectron Spectra of the CH3CN- Dipole-bound Anion,
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Desfrancois, Abdoul-Carime, et al., 1994
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Harland and McIntosh, 1985
Harland, P.W.; McIntosh, B.J.,
Enthalpies of formation for the isomeric ions HxCCN+ and HxCNC+ (x = 0-3) by monochromatic electron impact on C2N2, CH3CN and CH3NC.,
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Allam, Migahed, et al., 1982
Allam, S.H.; Migahed, M.D.; El-Khodary, A.,
Electron impact ionization and dissociation of deuterated and non-deuterated methanol, methyl cyanide, nitromethane and nitrobenzene,
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Ion-molecule reactions in acetonitrile and propionitrile,
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Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy T Temperature ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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