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:
- Gas phase thermochemistry data
- Condensed phase thermochemistry data
- Phase change data
- Reaction thermochemistry data (reactions 1 to 50)
- Henry's Law data
- Gas phase ion energetics data
- IR Spectrum
- Mass spectrum (electron ionization)
- UV/Visible spectrum
- Vibrational and/or electronic energy levels
- Gas Chromatography
- References
- Notes
- Other data available:
- Reaction thermochemistry data: reactions 51 to 100, reactions 101 to 150, reactions 151 to 188
- Ion clustering data
- Data at other public NIST sites:
- Options:
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- NIST / TRC Web Thermo Tables, "lite" edition (thermophysical and thermochemical data)
- NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)
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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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 17.70 ± 0.088 | kcal/mol | Ccr | An and Mansson, 1983 | |
ΔfH°gas | 15.74 | kcal/mol | Ccr | Hall and Baldt, 1971 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | 9.694 ± 0.096 | kcal/mol | Ccr | An and Mansson, 1983 | ALS |
ΔfH°liquid | 7.50 | kcal/mol | Ccr | Hall and Baldt, 1971 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -300.270 ± 0.072 | kcal/mol | Ccr | An and Mansson, 1983 | ALS |
ΔcH°liquid | -298.1 ± 1.7 | kcal/mol | Ccr | Hall and Baldt, 1971 | ALS |
ΔcH°liquid | -304. | kcal/mol | Ccb | Lemoult and Jungfleisch, 1909 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 35.760 | cal/mol*K | N/A | Putnam, McEachern, et al., 1965 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
21.91 | 298.15 | Kolker, Kulikov, et al., 1992 | T = 283 to 323 K.; DH |
18.5 | 298.15 | Mirzaliev, Shakhuradov, et al., 1987 | T = 253 to 353 K. Unsmoothed experimental datum given as 1.863 kJ/kg*K at 293 K. Cp(liq) = 1.2838 + 0.0004369T/K + 5.3125x10-6T2/K2 kJ/kg*K (253 to 353 K).; DH |
19.6 | 303.15 | Guseinov and Mirzaliev, 1984 | T = 303 to 343 K. p = 0.1 MPa. Unsmoothed experimental datum given as 1.9930 kJ/kg*K.; DH |
21.9 | 298.15 | de Visser and Somsen, 1979 | DH |
21.9 | 298.15 | de Visser and Somsen, 1979 | DH |
21.9 | 298.15 | De Visser, Heuvelsland, et al., 1978 | DH |
19.7 | 297. | Hall and Baldt, 1971 | DH |
21.86 | 298.15 | Putnam, McEachern, et al., 1965 | T = 20 to 300 K.; DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
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 | 48.1 ± 0.9 | atm | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 7.98 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 7.9 | kcal/mol | EB | Antosik, Galka, et al., 2004 | Based on data from 302. to 353. K.; AC |
ΔvapH° | 7.995 ± 0.050 | kcal/mol | E | An and Mansson, 1983 | ALS |
ΔvapH° | 7.9 | kcal/mol | N/A | An and Mansson, 1983 | AC |
ΔvapH° | 7.87 ± 0.01 | kcal/mol | V | Howard and Wadso, 1970 | ALS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
7.9410 | 298.15 | N/A | Putnam, McEachern, et al., 1965 | P = 11.83 kPA; DH |
7.110 | 354.7 | N/A | Majer and Svoboda, 1985 | |
7.96 | 329. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 314. to 355. K. See also Meyer, Renner, et al., 1971.; AC |
8.08 | 303. | N/A | Dojcansky and Heinrich, 1974 | Based on data from 288. to 362. K.; AC |
8.32 | 315. | BG | Baldt and Hall, 1971 | Based on data from 299. to 343. K.; AC |
8.24 | 8.24 | V | Hall and Baldt, 1971 | ALS |
8.17 | 288. | N/A | Kushchenko and Mishchenko, 1968 | Based on data from 273. to 323. K.; AC |
8.10 | 290. | N/A | Putnam, McEachern, et al., 1965, 3 | Based on data from 280. to 300. K.; AC |
Entropy of vaporization
ΔvapS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
26.635 | 298.15 | Putnam, McEachern, et al., 1965 | P; DH |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
288.3 to 362.3 | 4.27302 | 1355.374 | -37.853 | Dojcansky and Heinrich, 1974, 2 | Coefficents calculated by NIST from author's data. |
280.41 to 300.53 | 5.92725 | 2345.829 | 43.815 | Putnam, McEachern, et al., 1965 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.95 | 229.3 | Domalski and Hearing, 1996 | AC |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.2146 | 216.9 | crystaline, II | crystaline, I | Putnam, McEachern, et al., 1965 | DH |
1.952 | 229.32 | crystaline, I | liquid | Putnam, McEachern, et al., 1965 | DH |
0.191 | 218.0 | crystaline, II | crystaline, I | Martin, 1982 | DH |
1.594 | 228.7 | crystaline, I | liquid | Martin, 1982 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.989 | 216.9 | crystaline, II | crystaline, I | Putnam, McEachern, et al., 1965 | DH |
8.511 | 229.32 | crystaline, I | liquid | Putnam, McEachern, et al., 1965 | DH |
0.877 | 218.0 | crystaline, II | crystaline, I | Martin, 1982 | DH |
6.98 | 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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
MS - José A. Martinho Simões
RCD - Robert C. Dunbar
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Reactions 1 to 50
By formula: Cl- + C2H3N = (Cl- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15. ± 2. | kcal/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 15.7 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 15.7 | cal/mol*K | PHPMS | Yamabe, Furumiya, et al., 1986 | gas phase; M |
ΔrS° | 14.3 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
ΔrS° | 14.3 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
ΔrS° | 21.4 | cal/mol*K | N/A | Larson and McMahon, 1984 | gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.20 ± 0.20 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrG° | 9.2 ± 2.0 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 8.9 ± 2.6 | kcal/mol | TDAs | Yamabe, Furumiya, et al., 1986 | gas phase; B |
ΔrG° | 10.10 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
ΔrG° | 9.2 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: Br- + C2H3N = (Br- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.3 ± 1.0 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrH° | 12.10 ± 0.40 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 12.90 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12.9 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
ΔrH° | 12.9 | kcal/mol | HPMS | Caldwell, Masucci, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 12.2 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 16.5 | cal/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.70 ± 0.20 | kcal/mol | TDAs | Li, Ross, et al., 1996 | gas phase; B |
ΔrG° | 8.8 ± 2.0 | kcal/mol | IMRE | Tanabe, Morgon, et al., 1996 | gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B |
ΔrG° | 9.20 ± 0.70 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 8.0 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: I- + C2H3N = (I- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.9 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
ΔrH° | 11.10 ± 0.40 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 11.1 ± 1.1 | kcal/mol | LPES | Dessent, Bailey, et al., 1995 | gas phase; B |
ΔrH° | 11.00 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12. | kcal/mol | PHPMS | Caldwell, Masucci, et al., 1989 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 13.8 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 18.2 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.4 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
ΔrG° | 6.6 ± 2.0 | kcal/mol | IMRE | Tanabe, Morgon, et al., 1996 | gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B |
ΔrG° | 6.90 ± 0.50 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: CN- + C2H3N = (CN- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.8 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B,M |
ΔrH° | 16.4 ± 3.5 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
ΔrH° | 15.70 | kcal/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.7 | cal/mol*K | PHPMS | Hiraoka, Mizure, et al., 1988 | gas phase; M |
ΔrS° | 14.2 | cal/mol*K | PHPMS | Meot-ner, 1988 | gas phase; M |
ΔrS° | 24.3 | cal/mol*K | N/A | Larson and McMahon, 1987 | gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.5 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988 | gas phase; B |
ΔrG° | 9.1 ± 2.3 | kcal/mol | IMRE | Larson and McMahon, 1987 | gas phase; B,M |
ΔrG° | 9.20 | kcal/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B |
C2H2N- + =
By formula: C2H2N- + H+ = C2H3N
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 372.9 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 369.0 ± 4.5 | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | 373.3 ± 2.6 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 374.8 ± 2.0 | kcal/mol | D-EA | Zimmerman and Brauman, 1977 | gas phase; B |
ΔrH° | 366.6 ± 4.6 | kcal/mol | EIAE | Heni and Illenberger, 1986 | gas phase; From MeCN; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 365.2 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 365.6 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
ΔrG° | 367.2 ± 2.1 | kcal/mol | H-TS | Zimmerman and Brauman, 1977 | gas phase; B |
By formula: (I- • C2H3N) + C2H3N = (I- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.40 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 11.10 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 11.10 ± 0.40 | kcal/mol | N/A | Dessent, Bailey, et al., 1995 | gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B |
ΔrH° | 10.50 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 18.4 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 20.8 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.90 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 4.30 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: C2H4N+ + C2H3N = (C2H4N+ • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31.1 ± 2.3 | kcal/mol | CID | Honma, Sunderlin, et al., 1993 | gas phase; guided ion beam CID; M |
ΔrH° | 28.9 | kcal/mol | PHPMS | Allison, Cramer, et al., 1991 | gas phase; M |
ΔrH° | 29.8 | kcal/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
ΔrH° | 29.8 | kcal/mol | PHPMS | Speller and Meot-Ner (Mautner), 1985 | gas phase; M |
ΔrH° | 30.2 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.2 | cal/mol*K | PHPMS | Allison, Cramer, et al., 1991 | gas phase; M |
ΔrS° | 24.8 | cal/mol*K | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
ΔrS° | 24.7 | cal/mol*K | PHPMS | Speller and Meot-Ner (Mautner), 1985 | gas phase; M |
ΔrS° | 29. | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1978 | gas phase; M |
By formula: F- + C2H3N = (F- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 24.5 ± 2.0 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M |
ΔrH° | 16.0 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.9 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 13.4 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 17.6 ± 3.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B |
ΔrG° | 12.0 ± 2.0 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Cl- • 3C2H3N) + C2H3N = (Cl- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.90 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 9.00 ± 0.80 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 6.20 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.6 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 10.8 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.9 ± 1.2 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 3.00 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Br- • 3C2H3N) + C2H3N = (Br- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.70 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 8.50 ± 0.80 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 5.50 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.6 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 10.9 | cal/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.8 ± 1.2 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 2.20 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Cl- • 2C2H3N) + C2H3N = (Cl- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.20 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12.00 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 10.60 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.6 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 20.1 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.3 ± 1.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 4.60 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Cl- • C2H3N) + C2H3N = (Cl- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.50 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12.00 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 12.20 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 16.3 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 18.9 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.6 ± 1.2 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 6.60 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (I- • 2C2H3N) + C2H3N = (I- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.20 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 9.70 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 9.30 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.9 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 22.1 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3.20 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 2.70 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Br- • 2C2H3N) + C2H3N = (Br- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.20 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 10.40 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 10.00 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 16.7 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 21.7 | cal/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.2 ± 1.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 3.60 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (Br- • C2H3N) + C2H3N = (Br- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.70 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 11.50 ± 0.70 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
ΔrH° | 11.80 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.0 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 20.4 | cal/mol*K | HPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.6 ± 1.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 5.80 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • 4C2H3N) + C2H3N = (F- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.50 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 5.30 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.6 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 7.4 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.60 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 3.10 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • 2C2H3N) + C2H3N = (F- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.1 ± 1.0 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 11.70 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.4 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 17.9 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.4 ± 2.5 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 6.40 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • C2H3N) + C2H3N = (F- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.7 ± 1.5 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 12.90 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.9 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 14.8 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.8 ± 3.4 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 8.50 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: (F- • 3C2H3N) + C2H3N = (F- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.80 ± 0.50 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 10.40 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.3 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 19.6 | cal/mol*K | PHPMS | Yamdagni and Kebarle, 1972 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.9 ± 1.9 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 4.50 | kcal/mol | TDAs | Yamdagni and Kebarle, 1972 | gas phase; B |
By formula: C3H9Sn+ + C2H3N = (C3H9Sn+ • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 37.5 | kcal/mol | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 31.4 | cal/mol*K | N/A | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
21.0 | 525. | PHPMS | Stone and Splinter, 1984 | gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M |
(C2H4N+ • • 2
) +
= (C2H4N+ • 2
• 2
)
By formula: (C2H4N+ • H2O • 2C2H3N) + H2O = (C2H4N+ • 2H2O • 2C2H3N)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.7 | kcal/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. | cal/mol*K | N/A | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
2.8 | 316. | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
By formula: C2H2N- + C2H3N = (C2H2N- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.8 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
ΔrH° | 15.70 | kcal/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.8 | cal/mol*K | PHPMS | Hiraoka, Mizure, et al., 1988 | gas phase; M |
ΔrS° | 13.4 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.8 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
ΔrG° | 8.90 | kcal/mol | TDAs | Hiraoka, Mizure, et al., 1988 | gas phase; B |
By formula: (Cl- • 7C2H3N) + C2H3N = (Cl- • 8C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy estimated; B,M |
ΔrH° | 2.8 ± 1.2 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 32. | cal/mol*K | N/A | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | -0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy estimated; B |
(C2H4N+ • • 4
) +
= (C2H4N+ • 2
• 4
)
By formula: (C2H4N+ • C2H3N • 4H2O) + C2H3N = (C2H4N+ • 2C2H3N • 4H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.4 | kcal/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. | cal/mol*K | N/A | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
7.4 | 318. | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n, Entropy change calculated or estimated; M |
By formula: (CH6N+ • 2C2H3N) + CH4S = (CH6N+ • CH4S • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.8 | kcal/mol | PHPMS | Meot-Ner (Mautner) and Sieck, 1985 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | N/A | Meot-Ner (Mautner) and Sieck, 1985 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
2.4 | 270. | PHPMS | Meot-Ner (Mautner) and Sieck, 1985 | gas phase; Entropy change calculated or estimated; M |
By formula: C11H10+ + C2H3N = (C11H10+ • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.3 | kcal/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22. | cal/mol*K | N/A | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.6 | 303. | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; Entropy change calculated or estimated; M |
By formula: (Cl- • 6C2H3N) + C2H3N = (Cl- • 7C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.40 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 3.9 ± 1.1 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.7 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.2 ± 1.4 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Cl- • 4C2H3N) + C2H3N = (Cl- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.80 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 5.80 ± 0.90 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.1 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.70 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (I- • 3C2H3N) + C2H3N = (I- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.80 ± 0.10 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 7.40 ± 0.80 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.3 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.00 ± 0.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (I- • 4C2H3N) + C2H3N = (I- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.10 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 10.60 ± 0.90 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 18.9 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.4 ± 1.4 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Cl- • 5C2H3N) + C2H3N = (Cl- • 6C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.50 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 5.8 ± 1.0 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.1 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.80 ± 0.80 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Br- • 4C2H3N) + C2H3N = (Br- • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.50 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 5.80 ± 0.90 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.2 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.8 ± 1.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Br- • 5C2H3N) + C2H3N = (Br- • 6C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.00 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 5.5 ± 1.0 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.5 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.20 ± 0.90 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (Br- • 6C2H3N) + C2H3N = (Br- • 7C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.70 ± 0.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 3.0 ± 1.1 | kcal/mol | N/A | Markovich, Perera, et al., 1996 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.9 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.8 ± 1.3 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: (F- • 6C2H3N) + C2H3N = (F- • 7C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8.50 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy estimated; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28. | cal/mol*K | N/A | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.10 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; Entropy estimated; B |
C9H9N3O3W (cr) = 0.5 (g) + 0.5
(cr) + 3
(g)
By formula: C9H9N3O3W (cr) = 0.5C6O6W (g) + 0.5W (cr) + 3C2H3N (g)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.6 | kcal/mol | TD-HFC | Adedeji, Connor, et al., 1978 | The value for the reaction enthalpy corresponds to the thermal decomposition experiments and leads to -99.2 kcal/mol for the enthalpy of formation of W(CO)3(MeCN)3(cr). The value -405.0±12.0 was recommended by the authors Adedeji, Connor, et al., 1978; MS |
By formula: C7H4N2O2- + C2H3N = (C7H4N2O2- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.9 ± 2.0 | kcal/mol | N/A | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.6 | cal/mol*K | PHPMS | Chowdhury, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.1 ± 2.0 | kcal/mol | TDAs | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
By formula: C7H7NO3- + C2H3N = (C7H7NO3- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.8 ± 2.0 | kcal/mol | N/A | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.7 | cal/mol*K | PHPMS | Chowdhury, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.6 ± 2.0 | kcal/mol | TDAs | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
By formula: (Na+ • 4C2H3N) + C2H3N = (Na+ • 5C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.6 ± 0.8 | kcal/mol | CIDT | Valina, 2001 | CH3CN is fifth ligand; RCD |
ΔrH° | 12.7 | kcal/mol | HPMS | Davidson and Kebarle, 1976 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 41.2 | cal/mol*K | HPMS | Davidson and Kebarle, 1976 | gas phase; Entropy change is questionable; M |
C7H4F3NO2- + = (C7H4F3NO2- •
)
By formula: C7H4F3NO2- + C2H3N = (C7H4F3NO2- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.3 ± 2.0 | kcal/mol | N/A | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.4 | cal/mol*K | PHPMS | Chowdhury, 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.4 ± 2.0 | kcal/mol | TDAs | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
By formula: (O2- • 2C2H3N) + C2H3N = (O2- • 3C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.90 ± 0.60 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.7 | cal/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.50 ± 0.20 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B |
By formula: (O2- • 3C2H3N) + C2H3N = (O2- • 4C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.50 ± 0.50 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.4 | cal/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.80 ± 0.10 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B |
By formula: (O2- • C2H3N) + C2H3N = (O2- • 2C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.20 ± 0.70 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.0 | cal/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 7.70 ± 0.40 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B |
By formula: (F- • 5C2H3N) + C2H3N = (F- • 6C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.70 ± 0.20 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.8 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.40 ± 0.90 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: NO2- + C2H3N = (NO2- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.40 ± 0.10 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 15.3 | cal/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.80 ± 0.20 | kcal/mol | TDAs | Sieck, 1985 | gas phase; B |
(C2H4N+ • 2 •
) +
= (C2H4N+ • 3
•
)
By formula: (C2H4N+ • 2H2O • C2H3N) + H2O = (C2H4N+ • 3H2O • C2H3N)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.3 | kcal/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.3 | cal/mol*K | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
By formula: O2- + C2H3N = (O2- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.40 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.4 | cal/mol*K | PHPMS | Yamdagni, Payzant, et al., 1973 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 11.20 | kcal/mol | TDAs | Yamdagni, Payzant, et al., 1973 | gas phase; B |
(C2H4N+ • •
) +
= (C2H4N+ • 2
•
)
By formula: (C2H4N+ • H2O • C2H3N) + H2O = (C2H4N+ • 2H2O • C2H3N)
Bond type: Hydrogen bond (positive ion to hydride)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.3 | kcal/mol | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25.2 | cal/mol*K | PHPMS | Deakyne, Meot-Ner (Mautner), et al., 1986 | gas phase; n; M |
By formula: C4H4N- + C2H3N = (C4H4N- • C2H3N)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.8 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 23.4 | cal/mol*K | PHPMS | Meot-ner, 1988, 2 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.8 ± 1.0 | kcal/mol | TDAs | Meot-ner, 1988, 2 | gas phase; B |
(C2H4N+ • •
) +
= (C2H4N+ • 2
•
)
By formula: (C2H4N+ • CH4O • C2H3N) + CH4O = (C2H4N+ • 2CH4O • C2H3N)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.7 | kcal/mol | PHPMS | El-Shall, Olafsdottir, et al., 1991 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.1 | cal/mol*K | PHPMS | El-Shall, Olafsdottir, et al., 1991 | gas phase; M |
Henry's Law data
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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 |
Gas phase ion energetics data
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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) | 186.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 179. | kcal/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 (kcal/mol) | Reference | Comment |
---|---|---|
188.2 ± 1.4 | 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° | 372.9 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 369.0 ± 4.5 | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | 373.3 ± 2.6 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
ΔrH° | 374.8 ± 2.0 | kcal/mol | D-EA | Zimmerman and Brauman, 1977 | gas phase; B |
ΔrH° | 366.6 ± 4.6 | kcal/mol | EIAE | Heni and Illenberger, 1986 | gas phase; From MeCN; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 365.2 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 365.6 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
ΔrG° | 367.2 ± 2.1 | kcal/mol | H-TS | Zimmerman and Brauman, 1977 | gas phase; B |
IR Spectrum
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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)
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW-4393 |
NIST MS number | 228221 |
UV/Visible spectrum
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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
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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
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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 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | HP-1 | 100. | 452.53 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 110. | 452.72 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 120. | 452.90 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 130. | 453.18 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 140. | 453.70 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 150. | 454.45 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 160. | 455.25 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 170. | 455.74 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 180. | 456.69 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 190. | 457.67 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 20. | 455.45 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 30. | 454.52 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 40. | 453.90 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 50. | 453.32 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 60. | 452.92 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 70. | 452.71 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 80. | 452.50 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 90. | 452.35 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | CP Sil 5 CB | 20. | 456.9 | Do and Raulin, 1992 | 25. m/0.15 mm/2. μm, H2 |
Capillary | PoraPLOT Q | 100. | 432. | Do and Raulin, 1989 | 10. m/0.32 mm/10. μm, H2 |
Capillary | PoraPLOT Q | 160. | 442. | Do and Raulin, 1989 | 10. m/0.32 mm/10. μm, H2 |
Capillary | PoraPLOT Q | 200. | 450. | de Zeeuw, de Nijs, et al., 1988 | H2; Column length: 25. m; Column diameter: 0.53 mm |
Capillary | PoraPLOT Q | 200. | 460. | de Zeeuw, de Nijs, et al., 1988 | H2; Column length: 25. m; Column diameter: 0.53 mm |
Packed | SE-30 | 100. | 464. | Winskowski, 1983 | Gaschrom Q; Column length: 2. m |
Packed | Porapack Q | 200. | 425. | Goebel, 1982 | N2 |
Packed | Apiezon L | 150. | 440. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
Packed | DC-200 | 100. | 460. | Rohrschneider, 1966 | Column length: 4. m |
Packed | Apiezon L | 100. | 444. | Rohrschneider, 1966 | Column length: 5. m |
Packed | Apiezon L | 130. | 447. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Packed | Apiezon L | 70. | 439. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 75. | 1045. | Goebel, 1982 | N2, Kieselgur (60-100 mesh); Column length: 2. m |
Packed | Carbowax 20M | 100. | 1025. | Rohrschneider, 1966 | Column length: 2. m |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | FFAP | 1012. | Ott, Fay, et al., 1997 | 30. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Synachrom | 150. | 439. | Dufka, Malinsky, et al., 1971 | Helium, Synachrom (60-80 mesh); Column length: 1.5 m |
Packed | Synachrom | 150. | 446. | Dufka, Malinsky, et al., 1971 | Helium, Synachrom (60-80 mesh); Column length: 1.5 m |
Packed | DC-400 | 150. | 500. | Anderson, 1968 | Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 456. | Bramston-Cook, 2013 | 60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min |
Capillary | BP-1 | 470. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 447. | N/A | Program: not specified |
Capillary | SPB-1 | 443. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | Polydimethyl siloxanes | 452. | Zenkevich and Chupalov, 1996 | Program: not specified |
Capillary | Methyl Silicone | 467. | Zenkevich, Korolenko, et al., 1995 | Program: not specified |
Capillary | SPB-1 | 443. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Capillary | SPB-1 | 455. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Capillary | CP Sil 8 CB | 490. | Weller and Wolf, 1989 | 40. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 464. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1 | 455. | Ramsey and Flanagan, 1982 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1026. | Shimadzu, 2012 | 30. m/0.32 mm/0.50 μm, Helium, 4. K/min; Tstart: 40. C; Tend: 260. C |
Capillary | Carbowax 20M | 1002. | de la Fuente, Martinez-Castro, et al., 2005 | 50. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min, 190. C @ 30. min |
Capillary | DB-Wax | 1026. | Shimadzu Corporation, 2003 | 30. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 40. C; Tend: 260. C |
Capillary | Carbowax 20M | 1030. | Soria, Martinez-Castro, et al., 2003 | 50. m/0.25 mm/0.25 μm, He, 45. C @ 2. min, 4. K/min, 190. C @ 50. min |
Capillary | DB-Wax | 1003. | Umano, Hagi, et al., 1995 | He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SOLGel-Wax | 988. | Johanningsmeier and McFeeters, 2011 | 30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min) |
Capillary | Supelcowax-10 | 1013. | Soria, Martinez-Castro, et al., 2009 | 50. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min) |
Capillary | Supelcowax 10 | 1013. | Soria, Martinez-Castro, et al., 2008 | 50. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min) |
Capillary | Polyethylene Glycol | 1002. | Zenkevich, Korolenko, et al., 1995 | Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1011. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1045. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 20M | 1010. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Enthalpies of combustion and formation of acetontrile,
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Hall and Baldt, 1971
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Thermochemistry of strained-ring bridgehead nitriles and esters,
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Lemoult, M.P.; Jungfleisch, M.E.,
Thermochimie. - Comparaisons entre les nitriles et les carbylamines,
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Kolker, Kulikov, et al., 1992
Kolker, A.M.; Kulikov, M.V.; Krestov, Al.G.,
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Entropy and related thermodynamic properties of acetonitrile (methyl cyanide),
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Stephenson, Richard M.; Malanowski, Stanislaw,
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Meyer, Edwin F.; Renner, Terrence A.; Stec, Kenneth S.,
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Chem. Zvesti, 1974, 28, 157. [all data]
Baldt and Hall, 1971
Baldt, J.H.; Hall, H.K.K., Jr.,
Thermochemistry of strained-ring bridgehead nitriles and esters,
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Kushchenko and Mishchenko, 1968
Kushchenko, V.V.; Mishchenko, K.P.,
Zh. Prikl. Khim., 1968, 41, 3, 646. [all data]
Putnam, McEachern, et al., 1965, 3
Putnam, William E.; McEachern, Douglas Marvin; Kilpatrick, John E.,
Entropy and Related Thermodynamic Properties of Acetonitrile (Methyl Cyanide),
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Dojcansky and Heinrich, 1974, 2
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Saturated Vapour Pressure of Acetonitrile,
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Domalski, Eugene S.; Hearing, Elizabeth D.,
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Hiraoka, Mizuse, et al., 1988
Hiraoka, K.; Mizuse, S.; Yamabe, S.,
Solvation of Halide Ions with H2O and CH3CN in the Gas Phase,
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Yamabe, Furumiya, et al., 1986
Yamabe, S.; Furumiya, Y.; Hiraoka, K.; Morise, K.,
Theoretical Van't Hoff plots of gas phase ion equilibria of Cl- ion in water, methanol and acetonitrile,
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Sieck, 1985
Sieck, L.W.,
Thermochemistry of Solvation of NO2- and C6H5NO2- by Polar Molecules in the Vapor Phase. Comparison with Cl- and Variation with Ligand Structure.,
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Yamdagni and Kebarle, 1972
Yamdagni, R.; Kebarle, P.,
Solvation of negative ions by protic and aprotic solvents. Gas phase solvation of halide ions by acetonitrile and water molecules,
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Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B.,
Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria,
J. Am. Chem. Soc., 1984, 106, 517. [all data]
Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B.,
Gas phase negative ion chemistry of alkylchloroformates,
Can. J. Chem., 1984, 62, 675. [all data]
Li, Ross, et al., 1996
Li, C.; Ross, P.; Szulejko, J.; McMahon, T.B.,
High-Pressure Mass Spectrometric Investigations of the Potential Energy Surfaces of Gas-Phase Sn2 Reactions.,
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Markovich, G.; Perera, L.; Berkowitz, M.L.; Cheshnovsky, O.,
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Caldwell, Masucci, et al., 1989
Caldwell, G.W.; Masucci, J.A.; Ikonomou, M.G.,
Negative Ion Chemical Ionization Mass Spectrometry - Binding of Molecules to Bromide and Iodide Anions,
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Tanabe, Morgon, et al., 1996
Tanabe, F.K.J.; Morgon, N.H.; Riveros, J.M.,
Relative Bromide and Iodide Affinity of Simple Solvent Molecules Determined by FT-ICR,
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Hiraoka, Mizure, et al., 1988
Hiraoka, K.; Mizure, S.; Yamabe, S.; Nakatsuji, Y.,
Gas Phase Clustering Reactions of CN- and CH2CN- with MeCN,
Chem. Phys. Lett., 1988, 148, 6, 497, https://doi.org/10.1016/0009-2614(88)80320-8
. [all data]
Dessent, Bailey, et al., 1995
Dessent, C.E.H.; Bailey, C.G.; Johnson, M.A.,
Dipole-bound excited states of the I-center dot CH3CN and I-center dot(CH3CN)2 ion-molecule complexes: Evidence for asymmetric solvation,
J. Chem. Phys., 1995, 103, 6, 2006, https://doi.org/10.1063/1.469727
. [all data]
Caldwell and Kebarle, 1984
Caldwell, G.; Kebarle, P.,
Binding energies and structural effects in halide anion-ROH and -RCOOH complexes from gas phase equilibria measurements,
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Meot-ner, 1988
Meot-ner, M.,
Ionic Hydrogen Bond and Ion Solvation. 6. Interaction Energies of the Acetate Ion with Organic Molecules. Comparison of CH3COO- with Cl-, CN-, and SH-,
J. Am. Chem. Soc., 1988, 110, 12, 3854, https://doi.org/10.1021/ja00220a022
. [all data]
Larson and McMahon, 1987
Larson, J.W.; McMahon, T.B.,
Hydrogen bonding in gas phase anions. The energetics of interaction between cyanide ion and bronsted acids,
J. Am. Chem. Soc., 1987, 109, 6230. [all data]
Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P.,
Hydration of CN-, NO2-, NO3-, and HO- in the gas phase,
Can. J. Chem., 1971, 49, 3308. [all data]
Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr.,
The gas phase acidity scale from methanol to phenol,
J. Am. Chem. Soc., 1979, 101, 6047. [all data]
Graul and Squires, 1990
Graul, S.T.; Squires, R.R.,
Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions,
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Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P.,
Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A),
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Zimmerman and Brauman, 1977
Zimmerman, A.H.; Brauman, J.I.,
Electron photodetachment from negative ions of C2v symmetry. Electron affinities of allyl and cyanomethyl radicals,
J. Am. Chem. Soc., 1977, 99, 3565. [all data]
Heni and Illenberger, 1986
Heni, M.; Illenberger, E.,
Electron attachment by saturated nitriles. Acrylonitrile (CH2H3CN), and benzonitrile (C6H5CN),
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Honma, Sunderlin, et al., 1993
Honma, K.; Sunderlin, L.S.; Armentrout, P.B.,
Guided-Ion Beam Studies of the Reactions of Protonated Water Clusters, H(H2O)n+ (n = 1-4), with Acetonitrile,
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. [all data]
Allison, Cramer, et al., 1991
Allison, C.E.; Cramer, J.A.; Hop, C.E.C.A.; Szulejko, J.E.; McMahon, T.B.,
Strong Hydrogen Bonding in Gas - Phase Ions. A High - Pressure Mass Spectrometric Study of the Proton Affinity, Proton Transfer Kinetics, and Hydrogen - Bonding Capability of Iron Pentacarbonyl,
J. Am. Chem. Soc., 1991, 113, 12, 4469, https://doi.org/10.1021/ja00012a014
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Deakyne, Meot-Ner (Mautner), et al., 1986
Deakyne, C.A.; Meot-Ner (Mautner), M.; Campbell, C.L.; Hughes, M.G.; Murphy, S.P.,
Multicomponent Cluster Ions. 1. The Acetonitrile - Water System,
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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,
J. Phys. Chem., 1985, 81, 24, 5217, https://doi.org/10.1021/j100270a020
. [all data]
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.,
J. Am. Chem. Soc., 1978, 100, 15, 4694, https://doi.org/10.1021/ja00483a012
. [all data]
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,
Int. J. Mass Spectrom. Ion Processes, 1984, 59, 169. [all data]
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
. [all data]
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,
J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021
. [all data]
Chowdhury, 1987
Chowdhury, S. Grimsrud,
Bonding of Charge Delocalized Anions to Protic and Dipolar Aprotic Solvents,
J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021
. [all data]
Valina, 2001
Valina, A.B.,
Collision-Induced Dissociation and Theoretical Studies of Na+-Acetonitrile Complexes,
J. Phys. Chem. A, 2001, 105, 49, 11057, https://doi.org/10.1021/jp0128123
. [all data]
Davidson and Kebarle, 1976
Davidson, W.R.; Kebarle, P.,
Ionic Solvation by Aprotic Solvents. Gas Phase Solvation of the Alkali Ions by Acetonitrile,
J. Am. Chem. Soc., 1976, 98, 20, 6125, https://doi.org/10.1021/ja00436a010
. [all data]
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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Suess, Liu, et al., 2003
Suess, L.; Liu, Y.; Parthasarathy, R.; Dunning, F.B.,
Dipole-bound negative ions: Collisional destruction and blackbody-radiation-induced photodetachment,
J. Chem. Phys., 2003, 119, 24, 12890-12894, https://doi.org/10.1063/1.1628215
. [all data]
Bailey, Dessent, et al., 1996
Bailey, C.G.; Dessent, C.E.H.; Johnson, M.A.; Bowen, K.A., Jr.,
Vibronic Effects in the Photon Energy Dependent Photoelectron Spectra of the CH3CN- Dipole-bound Anion,
J. Chem. Phys., 1996, 104, 18, 6976, https://doi.org/10.1063/1.471415
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Desfrancois, Abdoul-Carime, et al., 1994
Desfrancois, C.; Abdoul-Carime, H.; Khelifa, N.; Schermann, J.P.,
Fork 1/r to 1/r2 Potentials: Electron Exchange between Rydberg Atoms and Polar Molecules,
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Williams, Denault, et al., 2001
Williams, T.I.; Denault, J.W.; Cooks, R.G.,
Proton Affinity of Deuterated Acetonitrile Estimated by the Kinetic Method with Full Entropy Analysis,
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Gochel-Dupuis, Delwiche, et al., 1992
Gochel-Dupuis, M.; Delwiche, J.; Hubin-Franskin, M.-J.; Collin, J.E.,
High-resolution HeI photoelectron spectrum of acetonitrile,
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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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Chess, Lapp, et al., 1982
Chess, E.K.; Lapp, R.L.; Gross, M.L.,
The question of tautomerism of alkylnitrile and isonitrile radical cations,
Org. Mass Spectrom., 1982, 17, 475. [all data]
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,
Egypt. J. Phys., 1982, 13, 167. [all data]
Rider, Ray, et al., 1981
Rider, D.M.; Ray, G.W.; Darland, E.J.; Leroi, G.E.,
A photoionization mass spectrometric investigation of CH3CN and CD3CN,
J. Chem. Phys., 1981, 74, 1652. [all data]
Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S.,
Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules
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Staley, Kleckner, et al., 1976
Staley, R.H.; Kleckner, J.E.; Beauchamp, J.L.,
Relationship between orbital ionization energies and molecular properties. Proton affinities and photoelectron spectra of nitriles,
J. Am. Chem. Soc., 1976, 98, 2081. [all data]
Lake and Thompson, 1970
Lake, R.F.; Thompson, H.,
The photoelectron spectra of some molecules containing the C N group,
Proc. Roy. Soc. (London), 1970, A317, 187. [all data]
Frost, Herring, et al., 1970
Frost, D.C.; Herring, F.G.; McDowell, C.A.; Stenhouse, I.A.,
The ionization potentials of methyl cyanide and methyl acetylene by photoelectron spectroscopy and semi-rigorous LCAO SCF calculations,
Chem. Phys. Lett., 1970, 4, 533. [all data]
Dibeler and Liston, 1968
Dibeler, V.H.; Liston, S.K.,
Mass-spectrometric study of photoionization. IX. Hydrogen cyanide and acetonitrile,
J. Chem. Phys., 1968, 48, 4765. [all data]
Franklin, Wada, et al., 1966
Franklin, J.L.; Wada, Y.; Natalis, P.; Hierl, P.M.,
Ion-molecule reactions in acetonitrile and propionitrile,
J. Phys. Chem., 1966, 70, 2353. [all data]
Nicholson, 1965
Nicholson, A.J.C.,
Photoionization-efficiency curves. II. False and genuine structure,
J. Chem. Phys., 1965, 43, 1171. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Asbrink, Von Niessen, et al., 1980
Asbrink, L.; Von Niessen, W.; Bieri, G.,
30.4-nm He(II) photoelectron spectra of organic molecules,
J. Electron Spectrosc. Relat. Phenom., 1980, 21, 93. [all data]
Reed and Snedden, 1956
Reed, R.I.; Snedden, W.,
Studies in electron impact methods. Part 6.-The formation of the methine and carbon ions,
J. Chem. Soc. Faraday Trans., 1956, 55, 876. [all data]
Haney and Franklin, 1968
Haney, M.A.; Franklin, J.L.,
Correlation of excess energies of electron-impact dissociations with the translational energies of the products,
J.Chem. Phys., 1968, 48, 4093. [all data]
Holmes, Lossing, et al., 1993
Holmes, J.L.; Lossing, F.P.; Mayer, P.M.,
The effects of methyl substitution on the structure and thermochemistry of the cyanomethyl radical and cation,
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Pottie, R.F.; Lossing, F.P.,
Free radicals by mass spectrometry. XXV. Ionization potentials of cyanoalkyl radicals,
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Becker, R.S.,
J. Mol. Spectroscopy, 1959, 3, 1. [all data]
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Shimanouchi, T.,
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Görgényi and Héberger, 2003
Görgényi, M.; Héberger, K.,
Minimum in the temperature dependence of the Kováts retention indices of nitroalkanes and alkanenitriles on an apolar phase,
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Do, L.; Raulin, F.,
Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column,
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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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid EA Electron affinity IE (evaluated) Recommended ionization energy 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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