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
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Reaction thermochemistry data: reactions 51 to 100, reactions 101 to 150, reactions 151 to 188
- Gas phase ion energetics data
- Ion clustering data
- Gas Chromatography
- Data at other public NIST sites:
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: 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 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled 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 | 40.56 ± 0.40 | kJ/mol | Ccr | An and Mansson, 1983 | ALS |
ΔfH°liquid | 31.4 | kJ/mol | Ccr | Hall and Baldt, 1971 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1256.33 ± 0.30 | kJ/mol | Ccr | An and Mansson, 1983 | ALS |
ΔcH°liquid | -1247.2 ± 7.2 | kJ/mol | Ccr | Hall and Baldt, 1971 | ALS |
ΔcH°liquid | -1270. | kJ/mol | Ccb | Lemoult and Jungfleisch, 1909 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 149.62 | J/mol*K | N/A | Putnam, McEachern, et al., 1965 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
91.69 | 298.15 | Kolker, Kulikov, et al., 1992 | T = 283 to 323 K.; DH |
77.4 | 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 |
81.8 | 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 |
91.7 | 298.15 | de Visser and Somsen, 1979 | DH |
91.7 | 298.15 | de Visser and Somsen, 1979 | DH |
91.7 | 298.15 | De Visser, Heuvelsland, et al., 1978 | DH |
82.5 | 297. | Hall and Baldt, 1971 | DH |
91.46 | 298.15 | Putnam, McEachern, et al., 1965 | T = 20 to 300 K.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
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 |
---|---|---|---|---|---|
Tboil | 354.8 ± 0.4 | K | AVG | N/A | Average of 46 out of 51 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 228. ± 1. | K | AVG | N/A | Average of 14 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 229.32 | K | N/A | Putnam, McEachern, et al., 1965, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 545. ± 2. | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 48.7 ± 0.9 | bar | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 33.4 | kJ/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 33. | kJ/mol | EB | Antosik, Galka, et al., 2004 | Based on data from 302. to 353. K.; AC |
ΔvapH° | 33.45 ± 0.21 | kJ/mol | E | An and Mansson, 1983 | ALS |
ΔvapH° | 33. | kJ/mol | N/A | An and Mansson, 1983 | AC |
ΔvapH° | 32.94 ± 0.06 | kJ/mol | V | Howard and Wadso, 1970 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
33.225 | 298.15 | N/A | Putnam, McEachern, et al., 1965 | P = 11.83 kPA; DH |
29.75 | 354.7 | N/A | Majer and Svoboda, 1985 | |
33.3 | 329. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 314. to 355. K. See also Meyer, Renner, et al., 1971.; AC |
33.8 | 303. | N/A | Dojcansky and Heinrich, 1974 | Based on data from 288. to 362. K.; AC |
34.8 | 315. | BG | Baldt and Hall, 1971 | Based on data from 299. to 343. K.; AC |
34.5 | 8.24 | V | Hall and Baldt, 1971 | ALS |
34.2 | 288. | N/A | Kushchenko and Mishchenko, 1968 | Based on data from 273. to 323. K.; AC |
33.9 | 290. | N/A | Putnam, McEachern, et al., 1965, 3 | Based on data from 280. to 300. K.; AC |
Entropy of vaporization
ΔvapS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
111.44 | 298.15 | Putnam, McEachern, et al., 1965 | P; DH |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
288.3 to 362.3 | 4.27873 | 1355.374 | -37.853 | Dojcansky and Heinrich, 1974, 2 | Coefficents calculated by NIST from author's data. |
280.41 to 300.53 | 5.93296 | 2345.829 | 43.815 | Putnam, McEachern, et al., 1965 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
8.17 | 229.3 | Domalski and Hearing, 1996 | AC |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.8979 | 216.9 | crystaline, II | crystaline, I | Putnam, McEachern, et al., 1965 | DH |
8.167 | 229.32 | crystaline, I | liquid | Putnam, McEachern, et al., 1965 | DH |
0.800 | 218.0 | crystaline, II | crystaline, I | Martin, 1982 | DH |
6.670 | 228.7 | crystaline, I | liquid | Martin, 1982 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
4.14 | 216.9 | crystaline, II | crystaline, I | Putnam, McEachern, et al., 1965 | DH |
35.61 | 229.32 | crystaline, I | liquid | Putnam, McEachern, et al., 1965 | DH |
3.67 | 218.0 | crystaline, II | crystaline, I | Martin, 1982 | DH |
29.2 | 228.7 | crystaline, I | liquid | Martin, 1982 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled 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 |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: 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 |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (80 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm-1 resolution
- LIQUID (NEAT); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty
- gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW-4393 |
NIST MS number | 228221 |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
Source | Becker, 1959 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 13536 |
Instrument | Bekman DK-1 |
Melting point | - 43.6 |
Boiling point | 81.6 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Pc Critical pressure S°liquid Entropy of liquid at standard conditions T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition 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 ΔfusH Enthalpy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ΔvapS Entropy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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