Acetonitrile

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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
Δfgas74.04 ± 0.37kJ/molCcrAn and Mansson, 1983 
Δfgas65.86kJ/molCcrHall and Baldt, 1971 

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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
Δfliquid40.56 ± 0.40kJ/molCcrAn and Mansson, 1983ALS
Δfliquid31.4kJ/molCcrHall and Baldt, 1971ALS
Quantity Value Units Method Reference Comment
Δcliquid-1256.33 ± 0.30kJ/molCcrAn and Mansson, 1983ALS
Δcliquid-1247.2 ± 7.2kJ/molCcrHall and Baldt, 1971ALS
Δcliquid-1270.kJ/molCcbLemoult and Jungfleisch, 1909ALS
Quantity Value Units Method Reference Comment
liquid149.62J/mol*KN/APutnam, McEachern, et al., 1965DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
91.69298.15Kolker, Kulikov, et al., 1992T = 283 to 323 K.; DH
77.4298.15Mirzaliev, Shakhuradov, et al., 1987T = 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
81.8303.15Guseinov and Mirzaliev, 1984T = 303 to 343 K. p = 0.1 MPa. Unsmoothed experimental datum given as 1.9930 kJ/kg*K.; DH
91.7298.15de Visser and Somsen, 1979DH
91.7298.15de Visser and Somsen, 1979DH
91.7298.15De Visser, Heuvelsland, et al., 1978DH
82.5297.Hall and Baldt, 1971DH
91.46298.15Putnam, McEachern, et al., 1965T = 20 to 300 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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
Tboil354.8 ± 0.4KAVGN/AAverage of 46 out of 51 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus228. ± 1.KAVGN/AAverage of 14 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple229.32KN/APutnam, McEachern, et al., 1965, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc545. ± 2.KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Pc48.7 ± 0.9barAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Δvap33.4kJ/molN/AMajer and Svoboda, 1985 
Δvap33.kJ/molEBAntosik, Galka, et al., 2004Based on data from 302. to 353. K.; AC
Δvap33.45 ± 0.21kJ/molEAn and Mansson, 1983ALS
Δvap33.kJ/molN/AAn and Mansson, 1983AC
Δvap32.94 ± 0.06kJ/molVHoward and Wadso, 1970ALS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
33.225298.15N/APutnam, McEachern, et al., 1965P = 11.83 kPA; DH
29.75354.7N/AMajer and Svoboda, 1985 
33.3329.A,EBStephenson and Malanowski, 1987Based on data from 314. to 355. K. See also Meyer, Renner, et al., 1971.; AC
33.8303.N/ADojcansky and Heinrich, 1974Based on data from 288. to 362. K.; AC
34.8315.BGBaldt and Hall, 1971Based on data from 299. to 343. K.; AC
34.58.24VHall and Baldt, 1971ALS
34.2288.N/AKushchenko and Mishchenko, 1968Based on data from 273. to 323. K.; AC
33.9290.N/APutnam, McEachern, et al., 1965, 3Based on data from 280. to 300. K.; AC

Entropy of vaporization

ΔvapS (J/mol*K) Temperature (K) Reference Comment
111.44298.15Putnam, McEachern, et al., 1965P; 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 362.34.278731355.374-37.853Dojcansky and Heinrich, 1974, 2Coefficents calculated by NIST from author's data.
280.41 to 300.535.932962345.82943.815Putnam, McEachern, et al., 1965Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
8.17229.3Domalski and Hearing, 1996AC

Enthalpy of phase transition

ΔHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.8979216.9crystaline, IIcrystaline, IPutnam, McEachern, et al., 1965DH
8.167229.32crystaline, IliquidPutnam, McEachern, et al., 1965DH
0.800218.0crystaline, IIcrystaline, IMartin, 1982DH
6.670228.7crystaline, IliquidMartin, 1982DH

Entropy of phase transition

ΔStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
4.14216.9crystaline, IIcrystaline, IPutnam, McEachern, et al., 1965DH
35.61229.32crystaline, IliquidPutnam, McEachern, et al., 1965DH
3.67218.0crystaline, IIcrystaline, IMartin, 1982DH
29.2228.7crystaline, IliquidMartin, 1982DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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

Chlorine anion + Acetonitrile = (Chlorine anion • Acetonitrile)

By formula: Cl- + C2H3N = (Cl- • C2H3N)

Quantity Value Units Method Reference Comment
Δr61. ± 10.kJ/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δr65.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr65.7J/mol*KPHPMSYamabe, Furumiya, et al., 1986gas phase; M
Δr59.8J/mol*KPHPMSSieck, 1985gas phase; M
Δr59.8J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Δr89.5J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Δr42.68 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Δr38. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr37. ± 11.kJ/molTDAsYamabe, Furumiya, et al., 1986gas phase; B
Δr42.26 ± 0.84kJ/molTDAsSieck, 1985gas phase; B
Δr38. ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

Bromine anion + Acetonitrile = (Bromine anion • Acetonitrile)

By formula: Br- + C2H3N = (Br- • C2H3N)

Quantity Value Units Method Reference Comment
Δr59.8 ± 4.2kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Δr50.6 ± 1.7kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr54.0 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr54.0 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Δr54.0kJ/molHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr51.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr69.0J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr36.4 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Δr37. ± 8.4kJ/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B
Δr38.5 ± 2.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr33. ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

Iodide + Acetonitrile = (Iodide • Acetonitrile)

By formula: I- + C2H3N = (I- • C2H3N)

Quantity Value Units Method Reference Comment
Δr49.8 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Δr46.4 ± 1.7kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr46.4 ± 4.6kJ/molLPESDessent, Bailey, et al., 1995gas phase; B
Δr46.02 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr50.kJ/molPHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr57.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr76.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr27. ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B
Δr28. ± 8.4kJ/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B
Δr28.9 ± 2.1kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

CN- + Acetonitrile = (CN- • Acetonitrile)

By formula: CN- + C2H3N = (CN- • C2H3N)

Quantity Value Units Method Reference Comment
Δr57.7 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Δr69. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Δr65.69kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr90.8J/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
Δr59.4J/mol*KPHPMSMeot-ner, 1988gas phase; M
Δr102.J/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Δr40. ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B
Δr38. ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Δr38.5kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

C2H2N- + Hydrogen cation = Acetonitrile

By formula: C2H2N- + H+ = C2H3N

Quantity Value Units Method Reference Comment
Δr1560. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1544. ± 19.kJ/molCIDTGraul and Squires, 1990gas phase; B
Δr1562. ± 11.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Δr1568. ± 8.4kJ/molD-EAZimmerman and Brauman, 1977gas phase; B
Δr1534. ± 19.kJ/molEIAEHeni and Illenberger, 1986gas phase; From MeCN; B
Quantity Value Units Method Reference Comment
Δr1528. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1530. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B
Δr1536. ± 8.8kJ/molH-TSZimmerman and Brauman, 1977gas phase; B

(Iodide • Acetonitrile) + Acetonitrile = (Iodide • 2Acetonitrile)

By formula: (I- • C2H3N) + C2H3N = (I- • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr43.51 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr46.4 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr46.4 ± 1.7kJ/molN/ADessent, Bailey, et al., 1995gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B
Δr43.93kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr77.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr87.0J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr20.5 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr18.0kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

C2H4N+ + Acetonitrile = (C2H4N+ • Acetonitrile)

By formula: C2H4N+ + C2H3N = (C2H4N+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr130. ± 9.6kJ/molCIDHonma, Sunderlin, et al., 1993gas phase; guided ion beam CID; M
Δr121.kJ/molPHPMSAllison, Cramer, et al., 1991gas phase; M
Δr125.kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Δr125.kJ/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Δr126.kJ/molPHPMSMeot-Ner (Mautner), 1978gas phase; M
Quantity Value Units Method Reference Comment
Δr114.J/mol*KPHPMSAllison, Cramer, et al., 1991gas phase; M
Δr104.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Δr103.J/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Δr120.J/mol*KPHPMSMeot-Ner (Mautner), 1978gas phase; M

Fluorine anion + Acetonitrile = (Fluorine anion • Acetonitrile)

By formula: F- + C2H3N = (F- • C2H3N)

Quantity Value Units Method Reference Comment
Δr103. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M
Δr66.9 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr56.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr74. ± 14.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B
Δr50.2 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Chlorine anion • 3Acetonitrile) + Acetonitrile = (Chlorine anion • 4Acetonitrile)

By formula: (Cl- • 3C2H3N) + C2H3N = (Cl- • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr45.6 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr37.7 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr25.9kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr111.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr45.2J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr12. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr12.6kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Bromine anion • 3Acetonitrile) + Acetonitrile = (Bromine anion • 4Acetonitrile)

By formula: (Br- • 3C2H3N) + C2H3N = (Br- • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr36.4 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr35.6 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr23.0kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr82.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr45.6J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr12. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr9.20kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Chlorine anion • 2Acetonitrile) + Acetonitrile = (Chlorine anion • 3Acetonitrile)

By formula: (Cl- • 2C2H3N) + C2H3N = (Cl- • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr46.9 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr50.2 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr44.35kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr82.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr84.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr22. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr19.2kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Chlorine anion • Acetonitrile) + Acetonitrile = (Chlorine anion • 2Acetonitrile)

By formula: (Cl- • C2H3N) + C2H3N = (Cl- • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr52.3 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr50.2 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr51.04kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr68.2J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr79.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr32. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr27.6kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Iodide • 2Acetonitrile) + Acetonitrile = (Iodide • 3Acetonitrile)

By formula: (I- • 2C2H3N) + C2H3N = (I- • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr38.5 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr40.6 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr38.9kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr83.3J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr92.5J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr13.4 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr11.3kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Bromine anion • 2Acetonitrile) + Acetonitrile = (Bromine anion • 3Acetonitrile)

By formula: (Br- • 2C2H3N) + C2H3N = (Br- • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr38.5 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr43.5 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr41.84kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr69.9J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr90.8J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr18. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr15.1kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Bromine anion • Acetonitrile) + Acetonitrile = (Bromine anion • 2Acetonitrile)

By formula: (Br- • C2H3N) + C2H3N = (Br- • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr49.0 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr48.1 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr49.37kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr71.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr85.4J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr28. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr24.3kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • 4Acetonitrile) + Acetonitrile = (Fluorine anion • 5Acetonitrile)

By formula: (F- • 4C2H3N) + C2H3N = (F- • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr48.12 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr22.2kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr124.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr31.J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr10.9 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr13.0kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • 2Acetonitrile) + Acetonitrile = (Fluorine anion • 3Acetonitrile)

By formula: (F- • 2C2H3N) + C2H3N = (F- • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr63.2 ± 4.2kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr48.95kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr93.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr74.9J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr35. ± 10.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr26.8kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • Acetonitrile) + Acetonitrile = (Fluorine anion • 2Acetonitrile)

By formula: (F- • C2H3N) + C2H3N = (F- • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr74.1 ± 6.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr53.97kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr61.9J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr45. ± 14.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr35.6kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • 3Acetonitrile) + Acetonitrile = (Fluorine anion • 4Acetonitrile)

By formula: (F- • 3C2H3N) + C2H3N = (F- • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr53.6 ± 2.1kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr43.51kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr82.0J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr21. ± 7.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr18.8kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

C3H9Sn+ + Acetonitrile = (C3H9Sn+ • Acetonitrile)

By formula: C3H9Sn+ + C2H3N = (C3H9Sn+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr157.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr131.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
87.9525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

(C2H4N+ • Water • 2Acetonitrile) + Water = (C2H4N+ • 2Water • 2Acetonitrile)

By formula: (C2H4N+ • H2O • 2C2H3N) + H2O = (C2H4N+ • 2H2O • 2C2H3N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Δr41.kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr92.J/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
12.316.PHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

C2H2N- + Acetonitrile = (C2H2N- • Acetonitrile)

By formula: C2H2N- + C2H3N = (C2H2N- • C2H3N)

Quantity Value Units Method Reference Comment
Δr53.6 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Δr65.69kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr95.4J/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
Δr56.1J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr37. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B
Δr37.2kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

(Chlorine anion • 7Acetonitrile) + Acetonitrile = (Chlorine anion • 8Acetonitrile)

By formula: (Cl- • 7C2H3N) + C2H3N = (Cl- • 8C2H3N)

Quantity Value Units Method Reference Comment
Δr38.5kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Δr12. ± 5.0kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr130.J/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr-1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B

(C2H4N+ • Acetonitrile • 4Water) + Acetonitrile = (C2H4N+ • 2Acetonitrile • 4Water)

By formula: (C2H4N+ • C2H3N • 4H2O) + C2H3N = (C2H4N+ • 2C2H3N • 4H2O)

Quantity Value Units Method Reference Comment
Δr60.2kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr92.J/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
31.318.PHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

(CH6N+ • 2Acetonitrile) + Methanethiol = (CH6N+ • Methanethiol • 2Acetonitrile)

By formula: (CH6N+ • 2C2H3N) + CH4S = (CH6N+ • CH4S • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr33.kJ/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr84.J/mol*KN/AMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
10.270.PHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M

C11H10+ + Acetonitrile = (C11H10+ • Acetonitrile)

By formula: C11H10+ + C2H3N = (C11H10+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr47.3kJ/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr92.J/mol*KN/AEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
19.303.PHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

(Chlorine anion • 6Acetonitrile) + Acetonitrile = (Chlorine anion • 7Acetonitrile)

By formula: (Cl- • 6C2H3N) + C2H3N = (Cl- • 7C2H3N)

Quantity Value Units Method Reference Comment
Δr39.3 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr16. ± 4.6kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr128.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr0.8 ± 5.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Chlorine anion • 4Acetonitrile) + Acetonitrile = (Chlorine anion • 5Acetonitrile)

By formula: (Cl- • 4C2H3N) + C2H3N = (Cl- • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr41.0 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr24.3 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr113.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr7.1 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Iodide • 3Acetonitrile) + Acetonitrile = (Iodide • 4Acetonitrile)

By formula: (I- • 3C2H3N) + C2H3N = (I- • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr32.6 ± 0.42kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr31.0 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr80.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr8.4 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Iodide • 4Acetonitrile) + Acetonitrile = (Iodide • 5Acetonitrile)

By formula: (I- • 4C2H3N) + C2H3N = (I- • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr29.7 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr44.4 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr79.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr5.9 ± 5.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Chlorine anion • 5Acetonitrile) + Acetonitrile = (Chlorine anion • 6Acetonitrile)

By formula: (Cl- • 5C2H3N) + C2H3N = (Cl- • 6C2H3N)

Quantity Value Units Method Reference Comment
Δr39.7 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr24. ± 4.2kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr122.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr3.3 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Bromine anion • 4Acetonitrile) + Acetonitrile = (Bromine anion • 5Acetonitrile)

By formula: (Br- • 4C2H3N) + C2H3N = (Br- • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr35.6 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr24.3 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr92.9J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr7.5 ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Bromine anion • 5Acetonitrile) + Acetonitrile = (Bromine anion • 6Acetonitrile)

By formula: (Br- • 5C2H3N) + C2H3N = (Br- • 6C2H3N)

Quantity Value Units Method Reference Comment
Δr33.5 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr23. ± 4.2kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr94.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr5.0 ± 3.8kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Bromine anion • 6Acetonitrile) + Acetonitrile = (Bromine anion • 7Acetonitrile)

By formula: (Br- • 6C2H3N) + C2H3N = (Br- • 7C2H3N)

Quantity Value Units Method Reference Comment
Δr32.2 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr13. ± 4.6kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr3. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Fluorine anion • 6Acetonitrile) + Acetonitrile = (Fluorine anion • 7Acetonitrile)

By formula: (F- • 6C2H3N) + C2H3N = (F- • 7C2H3N)

Quantity Value Units Method Reference Comment
Δr35.6kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
Δr120.J/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr0.42kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B

C9H9N3O3W (cr) = 0.5Tungsten hexacarbonyl (g) + 0.5tungsten (cr) + 3Acetonitrile (g)

By formula: C9H9N3O3W (cr) = 0.5C6O6W (g) + 0.5W (cr) + 3C2H3N (g)

Quantity Value Units Method Reference Comment
Δr195.kJ/molTD-HFCAdedeji, Connor, et al., 1978The 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

C7H4N2O2- + Acetonitrile = (C7H4N2O2- • Acetonitrile)

By formula: C7H4N2O2- + C2H3N = (C7H4N2O2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr58.2 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Δr120.J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr17. ± 8.4kJ/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C7H7NO3- + Acetonitrile = (C7H7NO3- • Acetonitrile)

By formula: C7H7NO3- + C2H3N = (C7H7NO3- • C2H3N)

Quantity Value Units Method Reference Comment
Δr57.7 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Δr95.0J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr28. ± 8.4kJ/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

(Sodium ion (1+) • 4Acetonitrile) + Acetonitrile = (Sodium ion (1+) • 5Acetonitrile)

By formula: (Na+ • 4C2H3N) + C2H3N = (Na+ • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr53. ± 3.kJ/molCIDTValina, 2001CH3CN is fifth ligand; RCD
Δr53.1kJ/molHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr172.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M

C7H4F3NO2- + Acetonitrile = (C7H4F3NO2- • Acetonitrile)

By formula: C7H4F3NO2- + C2H3N = (C7H4F3NO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr55.6 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Δr97.9J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr23. ± 8.4kJ/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

(Oxygen anion • 2Acetonitrile) + Acetonitrile = (Oxygen anion • 3Acetonitrile)

By formula: (O2- • 2C2H3N) + C2H3N = (O2- • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr49.8 ± 2.5kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr103.J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr18.8 ± 0.84kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

(Oxygen anion • 3Acetonitrile) + Acetonitrile = (Oxygen anion • 4Acetonitrile)

By formula: (O2- • 3C2H3N) + C2H3N = (O2- • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr39.7 ± 2.1kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr93.7J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr11.7 ± 0.42kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

(Oxygen anion • Acetonitrile) + Acetonitrile = (Oxygen anion • 2Acetonitrile)

By formula: (O2- • C2H3N) + C2H3N = (O2- • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr59.4 ± 2.9kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr92.0J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr32.2 ± 1.7kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

(Fluorine anion • 5Acetonitrile) + Acetonitrile = (Fluorine anion • 6Acetonitrile)

By formula: (F- • 5C2H3N) + C2H3N = (F- • 6C2H3N)

Quantity Value Units Method Reference Comment
Δr40.6 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr116.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr5.9 ± 3.8kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

Nitrogen oxide anion + Acetonitrile = (Nitrogen oxide anion • Acetonitrile)

By formula: NO2- + C2H3N = (NO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr56.07 ± 0.42kJ/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr64.0J/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr36.8 ± 0.84kJ/molTDAsSieck, 1985gas phase; B

(C2H4N+ • 2Water • Acetonitrile) + Water = (C2H4N+ • 3Water • Acetonitrile)

By formula: (C2H4N+ • 2H2O • C2H3N) + H2O = (C2H4N+ • 3H2O • C2H3N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Δr43.1kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
Δr93.3J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M

Oxygen anion + Acetonitrile = (Oxygen anion • Acetonitrile)

By formula: O2- + C2H3N = (O2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr68.62kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr72.8J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr46.86kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

(C2H4N+ • Water • Acetonitrile) + Water = (C2H4N+ • 2Water • Acetonitrile)

By formula: (C2H4N+ • H2O • C2H3N) + H2O = (C2H4N+ • 2H2O • C2H3N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Δr64.0kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
Δr105.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M

pyrrolide anion + Acetonitrile = (pyrrolide anion • Acetonitrile)

By formula: C4H4N- + C2H3N = (C4H4N- • C2H3N)

Quantity Value Units Method Reference Comment
Δr66.1 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Δr97.9J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr37. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B

(C2H4N+ • Methyl Alcohol • Acetonitrile) + Methyl Alcohol = (C2H4N+ • 2Methyl Alcohol • Acetonitrile)

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
Δr57.3kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Δr101.J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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 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 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)779.2kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity748.kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.01101EFDSuess, Liu, et al., 2003B
0.0030 ± 0.0072LPESBailey, Dessent, et al., 1996B
0.01149EFDDesfrancois, Abdoul-Carime, et al., 1994EA: 11.5 meV. Dipole-bound state.; B

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
787.4 ± 5.9Williams, Denault, et al., 2001T = T(eff) = 498-797 KK; propionitrile, butyronitrile, valeronitrile reference compounds; MM

Ionization energy determinations

IE (eV) Method Reference Comment
12.201 ± 0.002PEGochel-Dupuis, Delwiche, et al., 1992LL
12.38 ± 0.04EIHarland and McIntosh, 1985LBLHLM
12.3 ± 0.25EIChess, Lapp, et al., 1982LBLHLM
12.33 ± 0.08EIAllam, Migahed, et al., 1982LBLHLM
12.194 ± 0.005PIRider, Ray, et al., 1981LLK
12.21PEKimura, Katsumata, et al., 1981LLK
12.20 ± 0.01PEStaley, Kleckner, et al., 1976LLK
13.14PELake and Thompson, 1970RDSH
15.11PELake and Thompson, 1970RDSH
12.12PEFrost, Herring, et al., 1970RDSH
13.11PEFrost, Herring, et al., 1970RDSH
15.12PEFrost, Herring, et al., 1970RDSH
16.98PEFrost, Herring, et al., 1970RDSH
12.19 ± 0.01PIDibeler and Liston, 1968RDSH
12.23 ± 0.05EIFranklin, Wada, et al., 1966RDSH
12.205 ± 0.004PINicholson, 1965RDSH
12.22 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
12.46PEAsbrink, Von Niessen, et al., 1980Vertical value; LLK
12.20PELake and Thompson, 1970Vertical value; RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+27.0 ± 0.3?EIReed and Snedden, 1956RDSH
CH+22.4 ± 0.2?EIReed and Snedden, 1956RDSH
CH2+15.7HCNEIHaney and Franklin, 1968RDSH
CH2+14.94 ± 0.02HCNPIDibeler and Liston, 1968RDSH
C2HN+15.90 ± 0.08?EIHarland and McIntosh, 1985LBLHLM
C2HN+15.1 ± 0.1H2PIDibeler and Liston, 1968RDSH
C2H2N+13.94 ± 0.02HN/AHolmes, Lossing, et al., 1993LL
C2H2N+14.38 ± 0.04HEIHarland and McIntosh, 1985LBLHLM
C2H2N+14.75 ± 0.08HEIAllam, Migahed, et al., 1982LBLHLM
C2H2N+14.01 ± 0.02HPIDibeler and Liston, 1968RDSH
C2H2N+13.54 ± 0.08HEIFranklin, Wada, et al., 1966RDSH
C2H2N+14.28 ± 0.05HEIPottie and Lossing, 1961RDSH
C2N+20.00 ± 0.08?EIHarland and McIntosh, 1985LBLHLM

De-protonation reactions

C2H2N- + Hydrogen cation = Acetonitrile

By formula: C2H2N- + H+ = C2H3N

Quantity Value Units Method Reference Comment
Δr1560. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1544. ± 19.kJ/molCIDTGraul and Squires, 1990gas phase; B
Δr1562. ± 11.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Δr1568. ± 8.4kJ/molD-EAZimmerman and Brauman, 1977gas phase; B
Δr1534. ± 19.kJ/molEIAEHeni and Illenberger, 1986gas phase; From MeCN; B
Quantity Value Units Method Reference Comment
Δr1528. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1530. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B
Δr1536. ± 8.8kJ/molH-TSZimmerman and Brauman, 1977gas phase; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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:
RCD - Robert C. Dunbar
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Silver ion (1+) + Acetonitrile = (Silver ion (1+) • Acetonitrile)

By formula: Ag+ + C2H3N = (Ag+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr162.kJ/molCIDTShoieb, Aribi, et al., 2001RCD

(Silver ion (1+) • Acetonitrile) + Acetonitrile = (Silver ion (1+) • 2Acetonitrile)

By formula: (Ag+ • C2H3N) + C2H3N = (Ag+ • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr145.kJ/molCIDTShoieb, Aribi, et al., 2001RCD

Bromine anion + Acetonitrile = (Bromine anion • Acetonitrile)

By formula: Br- + C2H3N = (Br- • C2H3N)

Quantity Value Units Method Reference Comment
Δr59.8 ± 4.2kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Δr50.6 ± 1.7kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr54.0 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr54.0 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Δr54.0kJ/molHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr51.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr69.0J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr36.4 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Δr37. ± 8.4kJ/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B
Δr38.5 ± 2.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr33. ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Bromine anion • Acetonitrile) + Acetonitrile = (Bromine anion • 2Acetonitrile)

By formula: (Br- • C2H3N) + C2H3N = (Br- • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr49.0 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr48.1 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr49.37kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr71.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr85.4J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr28. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr24.3kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Bromine anion • 2Acetonitrile) + Acetonitrile = (Bromine anion • 3Acetonitrile)

By formula: (Br- • 2C2H3N) + C2H3N = (Br- • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr38.5 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr43.5 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr41.84kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr69.9J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr90.8J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr18. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr15.1kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Bromine anion • 3Acetonitrile) + Acetonitrile = (Bromine anion • 4Acetonitrile)

By formula: (Br- • 3C2H3N) + C2H3N = (Br- • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr36.4 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr35.6 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr23.0kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr82.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr45.6J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr12. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr9.20kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Bromine anion • 4Acetonitrile) + Acetonitrile = (Bromine anion • 5Acetonitrile)

By formula: (Br- • 4C2H3N) + C2H3N = (Br- • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr35.6 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr24.3 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr92.9J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr7.5 ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Bromine anion • 5Acetonitrile) + Acetonitrile = (Bromine anion • 6Acetonitrile)

By formula: (Br- • 5C2H3N) + C2H3N = (Br- • 6C2H3N)

Quantity Value Units Method Reference Comment
Δr33.5 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr23. ± 4.2kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr94.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr5.0 ± 3.8kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Bromine anion • 6Acetonitrile) + Acetonitrile = (Bromine anion • 7Acetonitrile)

By formula: (Br- • 6C2H3N) + C2H3N = (Br- • 7C2H3N)

Quantity Value Units Method Reference Comment
Δr32.2 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr13. ± 4.6kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr3. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Bromine anion • 7Acetonitrile) + Acetonitrile = (Bromine anion • 8Acetonitrile)

By formula: (Br- • 7C2H3N) + C2H3N = (Br- • 8C2H3N)

Quantity Value Units Method Reference Comment
Δr15. ± 5.0kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Bromine anion • 8Acetonitrile) + Acetonitrile = (Bromine anion • 9Acetonitrile)

By formula: (Br- • 8C2H3N) + C2H3N = (Br- • 9C2H3N)

Quantity Value Units Method Reference Comment
Δr12. ± 5.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Bromine anion • 9Acetonitrile) + Acetonitrile = (Bromine anion • 10Acetonitrile)

By formula: (Br- • 9C2H3N) + C2H3N = (Br- • 10C2H3N)

Quantity Value Units Method Reference Comment
Δr15. ± 6.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Bromine anion • 10Acetonitrile) + Acetonitrile = (Bromine anion • 11Acetonitrile)

By formula: (Br- • 10C2H3N) + C2H3N = (Br- • 11C2H3N)

Quantity Value Units Method Reference Comment
Δr5.0 ± 6.7kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Bromine anion • 11Acetonitrile) + Acetonitrile = (Bromine anion • 12Acetonitrile)

By formula: (Br- • 11C2H3N) + C2H3N = (Br- • 12C2H3N)

Quantity Value Units Method Reference Comment
Δr5.0 ± 7.1kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Bromine anion • 12Acetonitrile) + Acetonitrile = (Bromine anion • 13Acetonitrile)

By formula: (Br- • 12C2H3N) + C2H3N = (Br- • 13C2H3N)

Quantity Value Units Method Reference Comment
Δr2. ± 7.5kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Bromine anion • 13Acetonitrile) + Acetonitrile = (Bromine anion • 14Acetonitrile)

By formula: (Br- • 13C2H3N) + C2H3N = (Br- • 14C2H3N)

Quantity Value Units Method Reference Comment
Δr3. ± 7.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

CH6N+ + Acetonitrile = (CH6N+ • Acetonitrile)

By formula: CH6N+ + C2H3N = (CH6N+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr110.kJ/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr108.J/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M

(CH6N+ • Acetonitrile) + Acetonitrile = (CH6N+ • 2Acetonitrile)

By formula: (CH6N+ • C2H3N) + C2H3N = (CH6N+ • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr77.8kJ/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr98.7J/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M

(CH6N+ • 2Acetonitrile) + Acetonitrile = (CH6N+ • 3Acetonitrile)

By formula: (CH6N+ • 2C2H3N) + C2H3N = (CH6N+ • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr56.1kJ/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr87.9J/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M

CN- + Acetonitrile = (CN- • Acetonitrile)

By formula: CN- + C2H3N = (CN- • C2H3N)

Quantity Value Units Method Reference Comment
Δr57.7 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Δr69. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Δr65.69kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr90.8J/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
Δr59.4J/mol*KPHPMSMeot-ner, 1988gas phase; M
Δr102.J/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Δr40. ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B
Δr38. ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M
Δr38.5kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

C2H2N- + Acetonitrile = (C2H2N- • Acetonitrile)

By formula: C2H2N- + C2H3N = (C2H2N- • C2H3N)

Quantity Value Units Method Reference Comment
Δr53.6 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Δr65.69kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr95.4J/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
Δr56.1J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr37. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B
Δr37.2kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

MeCO2 anion + Acetonitrile = (MeCO2 anion • Acetonitrile)

By formula: C2H3O2- + C2H3N = (C2H3O2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr61.9 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr75.3J/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr39. ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B

(C2H4N+ • Methyl Alcohol) + Acetonitrile = (C2H4N+ • Acetonitrile • Methyl Alcohol)

By formula: (C2H4N+ • CH4O) + C2H3N = (C2H4N+ • C2H3N • CH4O)

Quantity Value Units Method Reference Comment
Δr94.6kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Δr103.J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M

C2H4N+ + Acetonitrile = (C2H4N+ • Acetonitrile)

By formula: C2H4N+ + C2H3N = (C2H4N+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr130. ± 9.6kJ/molCIDHonma, Sunderlin, et al., 1993gas phase; guided ion beam CID; M
Δr121.kJ/molPHPMSAllison, Cramer, et al., 1991gas phase; M
Δr125.kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Δr125.kJ/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Δr126.kJ/molPHPMSMeot-Ner (Mautner), 1978gas phase; M
Quantity Value Units Method Reference Comment
Δr114.J/mol*KPHPMSAllison, Cramer, et al., 1991gas phase; M
Δr104.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Δr103.J/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Δr120.J/mol*KPHPMSMeot-Ner (Mautner), 1978gas phase; M

(C2H4N+ • Acetonitrile • Methyl Alcohol) + Acetonitrile = (C2H4N+ • 2Acetonitrile • Methyl Alcohol)

By formula: (C2H4N+ • C2H3N • CH4O) + C2H3N = (C2H4N+ • 2C2H3N • CH4O)

Quantity Value Units Method Reference Comment
Δr29.kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Δr51.9J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M

(C2H4N+ • Acetonitrile • 2Methyl Alcohol) + Acetonitrile = (C2H4N+ • 2Acetonitrile • 2Methyl Alcohol)

By formula: (C2H4N+ • C2H3N • 2CH4O) + C2H3N = (C2H4N+ • 2C2H3N • 2CH4O)

Quantity Value Units Method Reference Comment
Δr65.3kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Δr90.4J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M

(C2H4N+ • Acetonitrile) + Acetonitrile = (C2H4N+ • 2Acetonitrile)

By formula: (C2H4N+ • C2H3N) + C2H3N = (C2H4N+ • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr39.kJ/molPHPMSMeot-Ner (Mautner), 1978gas phase; M
Quantity Value Units Method Reference Comment
Δr79.J/mol*KPHPMSMeot-Ner (Mautner), 1978gas phase; M

(C2H4N+ • Acetonitrile • Water) + Acetonitrile = (C2H4N+ • 2Acetonitrile • Water)

By formula: (C2H4N+ • C2H3N • H2O) + C2H3N = (C2H4N+ • 2C2H3N • H2O)

Quantity Value Units Method Reference Comment
Δr86.2kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
Δr114.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M

(C2H4N+ • Acetonitrile • 4Water) + Acetonitrile = (C2H4N+ • 2Acetonitrile • 4Water)

By formula: (C2H4N+ • C2H3N • 4H2O) + C2H3N = (C2H4N+ • 2C2H3N • 4H2O)

Quantity Value Units Method Reference Comment
Δr60.2kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr92.J/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
31.318.PHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

(C2H4N+ • Water) + Acetonitrile = (C2H4N+ • Acetonitrile • Water)

By formula: (C2H4N+ • H2O) + C2H3N = (C2H4N+ • C2H3N • H2O)

Quantity Value Units Method Reference Comment
Δr97.9kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
Δr103.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M

C2H6NO+ + Acetonitrile = (C2H6NO+ • Acetonitrile)

By formula: C2H6NO+ + C2H3N = (C2H6NO+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
67.8320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C2H7O+ + Acetonitrile = (C2H7O+ • Acetonitrile)

By formula: C2H7O+ + C2H3N = (C2H7O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
96.2320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O,; Grimsrud and Kebarle, 1973; M

C3H5O+ + Acetonitrile = (C3H5O+ • Acetonitrile)

By formula: C3H5O+ + C2H3N = (C3H5O+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr64.0kJ/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr79.1J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
39.295.FAMackay, Rakshit, et al., 1982gas phase; M

C3H5O- + Acetonitrile = (C3H5O- • Acetonitrile)

By formula: C3H5O- + C2H3N = (C3H5O- • C2H3N)

Quantity Value Units Method Reference Comment
Δr64.0 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B
Quantity Value Units Method Reference Comment
Δr40. ± 8.4kJ/molTDAsMeot-ner, 1988, 2gas phase; B

C3H7O+ + Acetonitrile = (C3H7O+ • Acetonitrile)

By formula: C3H7O+ + C2H3N = (C3H7O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
87.0320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C3H7O2+ + Acetonitrile = (C3H7O2+ • Acetonitrile)

By formula: C3H7O2+ + C2H3N = (C3H7O2+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
90.0320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C3H7O2+ + Acetonitrile = (C3H7O2+ • Acetonitrile)

By formula: C3H7O2+ + C2H3N = (C3H7O2+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
84.1320.ICRBromilow, Abboud, et al., 1980gas phase; n,switching reaction((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C3H9O+ + Acetonitrile = (C3H9O+ • Acetonitrile)

By formula: C3H9O+ + C2H3N = (C3H9O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
98.7320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C3H9Sn+ + Acetonitrile = (C3H9Sn+ • Acetonitrile)

By formula: C3H9Sn+ + C2H3N = (C3H9Sn+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr157.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr131.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
87.9525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C4H2O3- + Acetonitrile = (C4H2O3- • Acetonitrile)

By formula: C4H2O3- + C2H3N = (C4H2O3- • C2H3N)

Quantity Value Units Method Reference Comment
Δr23. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

pyrrolide anion + Acetonitrile = (pyrrolide anion • Acetonitrile)

By formula: C4H4N- + C2H3N = (C4H4N- • C2H3N)

Quantity Value Units Method Reference Comment
Δr66.1 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Δr97.9J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr37. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B

C4H6N+ + Acetonitrile = (C4H6N+ • Acetonitrile)

By formula: C4H6N+ + C2H3N = (C4H6N+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
87.0320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C4H7O+ + Acetonitrile = (C4H7O+ • Acetonitrile)

By formula: C4H7O+ + C2H3N = (C4H7O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
92.5320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C4H9O+ + Acetonitrile = (C4H9O+ • Acetonitrile)

By formula: C4H9O+ + C2H3N = (C4H9O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
86.6320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973; M

C4H9O2+ + Acetonitrile = (C4H9O2+ • Acetonitrile)

By formula: C4H9O2+ + C2H3N = (C4H9O2+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
95.8320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C4H9O2+ + Acetonitrile = (C4H9O2+ • Acetonitrile)

By formula: C4H9O2+ + C2H3N = (C4H9O2+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
79.1320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction((CH3)2O)H+)(CH3)2O; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C4H11O+ + Acetonitrile = (C4H11O+ • Acetonitrile)

By formula: C4H11O+ + C2H3N = (C4H11O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
82.0320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction(Me2O)2H+; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C5HFeO5+ + Acetonitrile = (C5HFeO5+ • Acetonitrile)

By formula: C5HFeO5+ + C2H3N = (C5HFeO5+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr70.3kJ/molPHPMSAllison, Cramer, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Δr112.J/mol*KPHPMSAllison, Cramer, et al., 1991gas phase; M

cyclopentadienide anion + Acetonitrile = (cyclopentadienide anion • Acetonitrile)

By formula: C5H5- + C2H3N = (C5H5- • C2H3N)

Quantity Value Units Method Reference Comment
Δr64.9 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B
Quantity Value Units Method Reference Comment
Δr36. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B

C5H9O+ + Acetonitrile = (C5H9O+ • Acetonitrile)

By formula: C5H9O+ + C2H3N = (C5H9O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
84.1320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C5H9O+ + Acetonitrile = (C5H9O+ • Acetonitrile)

By formula: C5H9O+ + C2H3N = (C5H9O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
73.2320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C5H9O2+ + Acetonitrile = (C5H9O2+ • Acetonitrile)

By formula: C5H9O2+ + C2H3N = (C5H9O2+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
74.1320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C5H11O+ + Acetonitrile = (C5H11O+ • Acetonitrile)

By formula: C5H11O+ + C2H3N = (C5H11O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
84.9320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C5H13O+ + Acetonitrile = (C5H13O+ • Acetonitrile)

By formula: C5H13O+ + C2H3N = (C5H13O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
77.0320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6F4O2- + Acetonitrile = (C6F4O2- • Acetonitrile)

By formula: C6F4O2- + C2H3N = (C6F4O2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr14. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
14.343.PHPMSChowdhury, 1987gas phase; M

C6H4ClNO2- + Acetonitrile = (C6H4ClNO2- • Acetonitrile)

By formula: C6H4ClNO2- + C2H3N = (C6H4ClNO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr24. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
24.343.PHPMSChowdhury, 1987gas phase; M

C6H4ClNO2- + Acetonitrile = (C6H4ClNO2- • Acetonitrile)

By formula: C6H4ClNO2- + C2H3N = (C6H4ClNO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr26. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
26.343.PHPMSChowdhury, 1987gas phase; M

C6H4ClNO2- + Acetonitrile = (C6H4ClNO2- • Acetonitrile)

By formula: C6H4ClNO2- + C2H3N = (C6H4ClNO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr25. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
25.343.PHPMSChowdhury, 1987gas phase; M

C6H4FNO2- + Acetonitrile = (C6H4FNO2- • Acetonitrile)

By formula: C6H4FNO2- + C2H3N = (C6H4FNO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr26. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
26.343.PHPMSChowdhury, 1987gas phase; M

C6H4FNO2- + Acetonitrile = (C6H4FNO2- • Acetonitrile)

By formula: C6H4FNO2- + C2H3N = (C6H4FNO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr26. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
26.343.PHPMSChowdhury, 1987gas phase; M

C6H4FNO2- + Acetonitrile = (C6H4FNO2- • Acetonitrile)

By formula: C6H4FNO2- + C2H3N = (C6H4FNO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr25. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
25.343.PHPMSChowdhury, 1987gas phase; M

C6H4NO3- + Acetonitrile = (C6H4NO3- • Acetonitrile)

By formula: C6H4NO3- + C2H3N = (C6H4NO3- • C2H3N)

Quantity Value Units Method Reference Comment
Δr24. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C6H4NO3- + Acetonitrile = (C6H4NO3- • Acetonitrile)

By formula: C6H4NO3- + C2H3N = (C6H4NO3- • C2H3N)

Quantity Value Units Method Reference Comment
Δr27. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C6H4N2O4- + Acetonitrile = (C6H4N2O4- • Acetonitrile)

By formula: C6H4N2O4- + C2H3N = (C6H4N2O4- • C2H3N)

Quantity Value Units Method Reference Comment
Δr13. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
13.343.PHPMSChowdhury, 1987gas phase; M

C6H4N2O4- + Acetonitrile = (C6H4N2O4- • Acetonitrile)

By formula: C6H4N2O4- + C2H3N = (C6H4N2O4- • C2H3N)

Quantity Value Units Method Reference Comment
Δr20. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
20.343.PHPMSChowdhury, 1987gas phase; M

C6H4N2O4- + Acetonitrile = (C6H4N2O4- • Acetonitrile)

By formula: C6H4N2O4- + C2H3N = (C6H4N2O4- • C2H3N)

Quantity Value Units Method Reference Comment
Δr18. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
18.343.PHPMSChowdhury, 1987gas phase; M

p-Benzoquinone anion + Acetonitrile = (p-Benzoquinone anion • Acetonitrile)

By formula: C6H4O2- + C2H3N = (C6H4O2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr20. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
20.343.PHPMSChowdhury, 1987gas phase; M

C6H5NO2- + Acetonitrile = (C6H5NO2- • Acetonitrile)

By formula: C6H5NO2- + C2H3N = (C6H5NO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr28. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
28.343.PHPMSChowdhury, 1987gas phase; M

C6H7N+ + Acetonitrile = (C6H7N+ • Acetonitrile)

By formula: C6H7N+ + C2H3N = (C6H7N+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr72.4kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr74.5J/mol*KPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

C6H7O+ + Acetonitrile = (C6H7O+ • Acetonitrile)

By formula: C6H7O+ + C2H3N = (C6H7O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
78.2320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6H11O+ + Acetonitrile = (C6H11O+ • Acetonitrile)

By formula: C6H11O+ + C2H3N = (C6H11O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
81.2320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6H13O+ + Acetonitrile = (C6H13O+ • Acetonitrile)

By formula: C6H13O+ + C2H3N = (C6H13O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
76.1320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6H13O+ + Acetonitrile = (C6H13O+ • Acetonitrile)

By formula: C6H13O+ + C2H3N = (C6H13O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
75.7320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6H15O+ + Acetonitrile = (C6H15O+ • Acetonitrile)

By formula: C6H15O+ + C2H3N = (C6H15O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
78.2320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6H15O+ + Acetonitrile = (C6H15O+ • Acetonitrile)

By formula: C6H15O+ + C2H3N = (C6H15O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
74.9320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C7H4F3NO2- + Acetonitrile = (C7H4F3NO2- • Acetonitrile)

By formula: C7H4F3NO2- + C2H3N = (C7H4F3NO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr55.6 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Δr97.9J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr23. ± 8.4kJ/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C7H4N2O2- + Acetonitrile = (C7H4N2O2- • Acetonitrile)

By formula: C7H4N2O2- + C2H3N = (C7H4N2O2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr21. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
21.343.PHPMSChowdhury, 1987gas phase; M

C7H4N2O2- + Acetonitrile = (C7H4N2O2- • Acetonitrile)

By formula: C7H4N2O2- + C2H3N = (C7H4N2O2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr22. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
22.343.PHPMSChowdhury, 1987gas phase; M

C7H4N2O2- + Acetonitrile = (C7H4N2O2- • Acetonitrile)

By formula: C7H4N2O2- + C2H3N = (C7H4N2O2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr58.2 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Δr120.J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr17. ± 8.4kJ/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C7H7NO2- + Acetonitrile = (C7H7NO2- • Acetonitrile)

By formula: C7H7NO2- + C2H3N = (C7H7NO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr28. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
28.343.PHPMSChowdhury, 1987gas phase; M

C7H7NO3- + Acetonitrile = (C7H7NO3- • Acetonitrile)

By formula: C7H7NO3- + C2H3N = (C7H7NO3- • C2H3N)

Quantity Value Units Method Reference Comment
Δr57.7 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Δr95.0J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr28. ± 8.4kJ/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C7H11O+ + Acetonitrile = (C7H11O+ • Acetonitrile)

By formula: C7H11O+ + C2H3N = (C7H11O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
59.8320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C7H15O+ + Acetonitrile = (C7H15O+ • Acetonitrile)

By formula: C7H15O+ + C2H3N = (C7H15O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
69.9320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C8H9O2+ + Acetonitrile = (C8H9O2+ • Acetonitrile)

By formula: C8H9O2+ + C2H3N = (C8H9O2+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
69.0320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C9H11O+ + Acetonitrile = (C9H11O+ • Acetonitrile)

By formula: C9H11O+ + C2H3N = (C9H11O+ • C2H3N)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
64.9320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C10H4Cl2O2- + Acetonitrile = (C10H4Cl2O2- • Acetonitrile)

By formula: C10H4Cl2O2- + C2H3N = (C10H4Cl2O2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr<6.3 ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
6.3343.PHPMSChowdhury, 1987gas phase; DG<; M

1,4-Naphthalenedione anion + Acetonitrile = (1,4-Naphthalenedione anion • Acetonitrile)

By formula: C10H6O2- + C2H3N = (C10H6O2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr18. ± 6.7kJ/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
18.343.PHPMSChowdhury, 1987gas phase; M

C10H10Fe+ + Acetonitrile = (C10H10Fe+ • Acetonitrile)

By formula: C10H10Fe+ + C2H3N = (C10H10Fe+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr47.7kJ/molPHPMSMeot-Ner (Mautner), 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr79.1J/mol*KPHPMSMeot-Ner (Mautner), 1989gas phase; M

(C10H10Fe+ • Acetonitrile) + Acetonitrile = (C10H10Fe+ • 2Acetonitrile)

By formula: (C10H10Fe+ • C2H3N) + C2H3N = (C10H10Fe+ • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr38.kJ/molPHPMSMeot-Ner (Mautner), 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr66.9J/mol*KPHPMSMeot-Ner (Mautner), 1989gas phase; M

C10H11Fe+ + Acetonitrile = (C10H11Fe+ • Acetonitrile)

By formula: C10H11Fe+ + C2H3N = (C10H11Fe+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr54.0kJ/molPHPMSMeot-Ner (Mautner), 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr97.9J/mol*KPHPMSMeot-Ner (Mautner), 1989gas phase; M

C11H10+ + Acetonitrile = (C11H10+ • Acetonitrile)

By formula: C11H10+ + C2H3N = (C11H10+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr47.3kJ/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr92.J/mol*KN/AEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
19.303.PHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Chlorine anion + Acetonitrile = (Chlorine anion • Acetonitrile)

By formula: Cl- + C2H3N = (Cl- • C2H3N)

Quantity Value Units Method Reference Comment
Δr61. ± 10.kJ/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δr65.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr65.7J/mol*KPHPMSYamabe, Furumiya, et al., 1986gas phase; M
Δr59.8J/mol*KPHPMSSieck, 1985gas phase; M
Δr59.8J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Δr89.5J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Δr42.68 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B
Δr38. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr37. ± 11.kJ/molTDAsYamabe, Furumiya, et al., 1986gas phase; B
Δr42.26 ± 0.84kJ/molTDAsSieck, 1985gas phase; B
Δr38. ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Chlorine anion • Acetonitrile) + Acetonitrile = (Chlorine anion • 2Acetonitrile)

By formula: (Cl- • C2H3N) + C2H3N = (Cl- • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr52.3 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr50.2 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr51.04kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr68.2J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr79.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr32. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr27.6kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Chlorine anion • 2Acetonitrile) + Acetonitrile = (Chlorine anion • 3Acetonitrile)

By formula: (Cl- • 2C2H3N) + C2H3N = (Cl- • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr46.9 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr50.2 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr44.35kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr82.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr84.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr22. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr19.2kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Chlorine anion • 3Acetonitrile) + Acetonitrile = (Chlorine anion • 4Acetonitrile)

By formula: (Cl- • 3C2H3N) + C2H3N = (Cl- • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr45.6 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr37.7 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr25.9kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr111.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr45.2J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr12. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr12.6kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Chlorine anion • 4Acetonitrile) + Acetonitrile = (Chlorine anion • 5Acetonitrile)

By formula: (Cl- • 4C2H3N) + C2H3N = (Cl- • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr41.0 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr24.3 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr113.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr7.1 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Chlorine anion • 5Acetonitrile) + Acetonitrile = (Chlorine anion • 6Acetonitrile)

By formula: (Cl- • 5C2H3N) + C2H3N = (Cl- • 6C2H3N)

Quantity Value Units Method Reference Comment
Δr39.7 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr24. ± 4.2kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr122.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr3.3 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Chlorine anion • 6Acetonitrile) + Acetonitrile = (Chlorine anion • 7Acetonitrile)

By formula: (Cl- • 6C2H3N) + C2H3N = (Cl- • 7C2H3N)

Quantity Value Units Method Reference Comment
Δr39.3 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr16. ± 4.6kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr128.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr0.8 ± 5.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Chlorine anion • 7Acetonitrile) + Acetonitrile = (Chlorine anion • 8Acetonitrile)

By formula: (Cl- • 7C2H3N) + C2H3N = (Cl- • 8C2H3N)

Quantity Value Units Method Reference Comment
Δr38.5kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Δr12. ± 5.0kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr130.J/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr-1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B

(Chlorine anion • 8Acetonitrile) + Acetonitrile = (Chlorine anion • 9Acetonitrile)

By formula: (Cl- • 8C2H3N) + C2H3N = (Cl- • 9C2H3N)

Quantity Value Units Method Reference Comment
Δr18. ± 5.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Chlorine anion • 9Acetonitrile) + Acetonitrile = (Chlorine anion • 10Acetonitrile)

By formula: (Cl- • 9C2H3N) + C2H3N = (Cl- • 10C2H3N)

Quantity Value Units Method Reference Comment
Δr8.8 ± 6.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Chlorine anion • 10Acetonitrile) + Acetonitrile = (Chlorine anion • 11Acetonitrile)

By formula: (Cl- • 10C2H3N) + C2H3N = (Cl- • 11C2H3N)

Quantity Value Units Method Reference Comment
Δr7.5 ± 6.7kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Chlorine anion • 11Acetonitrile) + Acetonitrile = (Chlorine anion • 12Acetonitrile)

By formula: (Cl- • 11C2H3N) + C2H3N = (Cl- • 12C2H3N)

Quantity Value Units Method Reference Comment
Δr-2. ± 7.1kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Chlorine anion • 12Acetonitrile) + Acetonitrile = (Chlorine anion • 13Acetonitrile)

By formula: (Cl- • 12C2H3N) + C2H3N = (Cl- • 13C2H3N)

Quantity Value Units Method Reference Comment
Δr4. ± 7.5kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Chlorine anion • 13Acetonitrile) + Acetonitrile = (Chlorine anion • 14Acetonitrile)

By formula: (Cl- • 13C2H3N) + C2H3N = (Cl- • 14C2H3N)

Quantity Value Units Method Reference Comment
Δr-2. ± 7.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

Cesium ion (1+) + Acetonitrile = (Cesium ion (1+) • Acetonitrile)

By formula: Cs+ + C2H3N = (Cs+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr80.3kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr77.8J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Cesium ion (1+) • Acetonitrile) + Acetonitrile = (Cesium ion (1+) • 2Acetonitrile)

By formula: (Cs+ • C2H3N) + C2H3N = (Cs+ • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr69.9kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr90.4J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Cesium ion (1+) • 2Acetonitrile) + Acetonitrile = (Cesium ion (1+) • 3Acetonitrile)

By formula: (Cs+ • 2C2H3N) + C2H3N = (Cs+ • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr59.8kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr100.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Cesium ion (1+) • 3Acetonitrile) + Acetonitrile = (Cesium ion (1+) • 4Acetonitrile)

By formula: (Cs+ • 3C2H3N) + C2H3N = (Cs+ • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr50.6kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr113.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Cesium ion (1+) • 4Acetonitrile) + Acetonitrile = (Cesium ion (1+) • 5Acetonitrile)

By formula: (Cs+ • 4C2H3N) + C2H3N = (Cs+ • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr45.6kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr138.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

Copper ion (1+) + Acetonitrile = (Copper ion (1+) • Acetonitrile)

By formula: Cu+ + C2H3N = (Cu+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr238. ± 3.kJ/molCIDTVitale, 2001CH3CN is fifth ligand; RCD

(Copper ion (1+) • Acetonitrile) + Acetonitrile = (Copper ion (1+) • 2Acetonitrile)

By formula: (Cu+ • C2H3N) + C2H3N = (Cu+ • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr238. ± 9.2kJ/molCIDTVitale, 2001RCD

(Copper ion (1+) • 2Acetonitrile) + Acetonitrile = (Copper ion (1+) • 3Acetonitrile)

By formula: (Cu+ • 2C2H3N) + C2H3N = (Cu+ • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr84. ± 2.kJ/molCIDTVitale, 2001RCD

(Copper ion (1+) • 3Acetonitrile) + Acetonitrile = (Copper ion (1+) • 4Acetonitrile)

By formula: (Cu+ • 3C2H3N) + C2H3N = (Cu+ • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr67. ± 2.kJ/molCIDTVitale, 2001RCD

(Copper ion (1+) • 4Acetonitrile) + Acetonitrile = (Copper ion (1+) • 5Acetonitrile)

By formula: (Cu+ • 4C2H3N) + C2H3N = (Cu+ • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr59.8 ± 4.2kJ/molCIDTVitale, 2001RCD

Fluorine anion + Acetonitrile = (Fluorine anion • Acetonitrile)

By formula: F- + C2H3N = (F- • C2H3N)

Quantity Value Units Method Reference Comment
Δr103. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M
Δr66.9 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr56.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr74. ± 14.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B
Δr50.2 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • Acetonitrile) + Acetonitrile = (Fluorine anion • 2Acetonitrile)

By formula: (F- • C2H3N) + C2H3N = (F- • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr74.1 ± 6.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr53.97kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr61.9J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr45. ± 14.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr35.6kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • 2Acetonitrile) + Acetonitrile = (Fluorine anion • 3Acetonitrile)

By formula: (F- • 2C2H3N) + C2H3N = (F- • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr63.2 ± 4.2kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr48.95kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr93.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr74.9J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr35. ± 10.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr26.8kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • 3Acetonitrile) + Acetonitrile = (Fluorine anion • 4Acetonitrile)

By formula: (F- • 3C2H3N) + C2H3N = (F- • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr53.6 ± 2.1kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr43.51kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr82.0J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr21. ± 7.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr18.8kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • 4Acetonitrile) + Acetonitrile = (Fluorine anion • 5Acetonitrile)

By formula: (F- • 4C2H3N) + C2H3N = (F- • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr48.12 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr22.2kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr124.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr31.J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr10.9 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr13.0kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • 5Acetonitrile) + Acetonitrile = (Fluorine anion • 6Acetonitrile)

By formula: (F- • 5C2H3N) + C2H3N = (F- • 6C2H3N)

Quantity Value Units Method Reference Comment
Δr40.6 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr116.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr5.9 ± 3.8kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Fluorine anion • 6Acetonitrile) + Acetonitrile = (Fluorine anion • 7Acetonitrile)

By formula: (F- • 6C2H3N) + C2H3N = (F- • 7C2H3N)

Quantity Value Units Method Reference Comment
Δr35.6kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
Δr120.J/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr0.42kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B

NH4+ + Acetonitrile = (NH4+ • Acetonitrile)

By formula: H4N+ + C2H3N = (H4N+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr115.kJ/molPHPMSLiebman, Romm, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Δr101.J/mol*KPHPMSLiebman, Romm, et al., 1991gas phase; M

(NH4+ • Acetonitrile) + Acetonitrile = (NH4+ • 2Acetonitrile)

By formula: (H4N+ • C2H3N) + C2H3N = (H4N+ • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr88.7kJ/molPHPMSLiebman, Romm, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Δr106.J/mol*KPHPMSLiebman, Romm, et al., 1991gas phase; M

(NH4+ • 2Acetonitrile) + Acetonitrile = (NH4+ • 3Acetonitrile)

By formula: (H4N+ • 2C2H3N) + C2H3N = (H4N+ • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr59.4kJ/molPHPMSLiebman, Romm, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Δr81.6J/mol*KPHPMSLiebman, Romm, et al., 1991gas phase; M

(NH4+ • 3Acetonitrile) + Acetonitrile = (NH4+ • 4Acetonitrile)

By formula: (H4N+ • 3C2H3N) + C2H3N = (H4N+ • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr49.0kJ/molPHPMSLiebman, Romm, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Δr92.9J/mol*KPHPMSLiebman, Romm, et al., 1991gas phase; M

Iodide + Acetonitrile = (Iodide • Acetonitrile)

By formula: I- + C2H3N = (I- • C2H3N)

Quantity Value Units Method Reference Comment
Δr49.8 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Δr46.4 ± 1.7kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr46.4 ± 4.6kJ/molLPESDessent, Bailey, et al., 1995gas phase; B
Δr46.02 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr50.kJ/molPHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr57.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr76.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr27. ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B
Δr28. ± 8.4kJ/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B
Δr28.9 ± 2.1kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Iodide • Acetonitrile) + Acetonitrile = (Iodide • 2Acetonitrile)

By formula: (I- • C2H3N) + C2H3N = (I- • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr43.51 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr46.4 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr46.4 ± 1.7kJ/molN/ADessent, Bailey, et al., 1995gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B
Δr43.93kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr77.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr87.0J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr20.5 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr18.0kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Iodide • 2Acetonitrile) + Acetonitrile = (Iodide • 3Acetonitrile)

By formula: (I- • 2C2H3N) + C2H3N = (I- • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr38.5 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr40.6 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr38.9kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr83.3J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr92.5J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr13.4 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr11.3kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Iodide • 3Acetonitrile) + Acetonitrile = (Iodide • 4Acetonitrile)

By formula: (I- • 3C2H3N) + C2H3N = (I- • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr32.6 ± 0.42kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr31.0 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr80.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr8.4 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Iodide • 4Acetonitrile) + Acetonitrile = (Iodide • 5Acetonitrile)

By formula: (I- • 4C2H3N) + C2H3N = (I- • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr29.7 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr44.4 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr79.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr5.9 ± 5.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Iodide • 5Acetonitrile) + Acetonitrile = (Iodide • 6Acetonitrile)

By formula: (I- • 5C2H3N) + C2H3N = (I- • 6C2H3N)

Quantity Value Units Method Reference Comment
Δr-10. ± 4.2kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Iodide • 6Acetonitrile) + Acetonitrile = (Iodide • 7Acetonitrile)

By formula: (I- • 6C2H3N) + C2H3N = (I- • 7C2H3N)

Quantity Value Units Method Reference Comment
Δr15. ± 4.6kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Iodide • 7Acetonitrile) + Acetonitrile = (Iodide • 8Acetonitrile)

By formula: (I- • 7C2H3N) + C2H3N = (I- • 8C2H3N)

Quantity Value Units Method Reference Comment
Δr13. ± 5.0kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Iodide • 8Acetonitrile) + Acetonitrile = (Iodide • 9Acetonitrile)

By formula: (I- • 8C2H3N) + C2H3N = (I- • 9C2H3N)

Quantity Value Units Method Reference Comment
Δr10. ± 5.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Iodide • 9Acetonitrile) + Acetonitrile = (Iodide • 10Acetonitrile)

By formula: (I- • 9C2H3N) + C2H3N = (I- • 10C2H3N)

Quantity Value Units Method Reference Comment
Δr10. ± 6.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Iodide • 10Acetonitrile) + Acetonitrile = (Iodide • 11Acetonitrile)

By formula: (I- • 10C2H3N) + C2H3N = (I- • 11C2H3N)

Quantity Value Units Method Reference Comment
Δr8.8 ± 6.7kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Iodide • 11Acetonitrile) + Acetonitrile = (Iodide • 12Acetonitrile)

By formula: (I- • 11C2H3N) + C2H3N = (I- • 12C2H3N)

Quantity Value Units Method Reference Comment
Δr8.8 ± 7.1kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

(Iodide • 13Acetonitrile) + Acetonitrile = (Iodide • 14Acetonitrile)

By formula: (I- • 13C2H3N) + C2H3N = (I- • 14C2H3N)

Quantity Value Units Method Reference Comment
Δr-4. ± 7.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B

Potassium ion (1+) + Acetonitrile = (Potassium ion (1+) • Acetonitrile)

By formula: K+ + C2H3N = (K+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr102.kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr90.0J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Potassium ion (1+) • Acetonitrile) + Acetonitrile = (Potassium ion (1+) • 2Acetonitrile)

By formula: (K+ • C2H3N) + C2H3N = (K+ • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr86.2kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr101.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Potassium ion (1+) • 2Acetonitrile) + Acetonitrile = (Potassium ion (1+) • 3Acetonitrile)

By formula: (K+ • 2C2H3N) + C2H3N = (K+ • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr76.1kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr118.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Potassium ion (1+) • 3Acetonitrile) + Acetonitrile = (Potassium ion (1+) • 4Acetonitrile)

By formula: (K+ • 3C2H3N) + C2H3N = (K+ • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr56.9kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr115.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Potassium ion (1+) • 4Acetonitrile) + Acetonitrile = (Potassium ion (1+) • 5Acetonitrile)

By formula: (K+ • 4C2H3N) + C2H3N = (K+ • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr48.1kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr141.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

Lithium ion (1+) + Acetonitrile = (Lithium ion (1+) • Acetonitrile)

By formula: Li+ + C2H3N = (Li+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr180.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 interpolated; M

Nitrogen oxide anion + Acetonitrile = (Nitrogen oxide anion • Acetonitrile)

By formula: NO2- + C2H3N = (NO2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr56.07 ± 0.42kJ/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr64.0J/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr36.8 ± 0.84kJ/molTDAsSieck, 1985gas phase; B

Sodium ion (1+) + Acetonitrile = (Sodium ion (1+) • Acetonitrile)

By formula: Na+ + C2H3N = (Na+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr128. ± 4.6kJ/molCIDTValina, 2001RCD

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
98.7298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

(Sodium ion (1+) • Acetonitrile) + Acetonitrile = (Sodium ion (1+) • 2Acetonitrile)

By formula: (Na+ • C2H3N) + C2H3N = (Na+ • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr109. ± 7.9kJ/molCIDTValina, 2001RCD
Δr102.kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr95.0J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Sodium ion (1+) • 2Acetonitrile) + Acetonitrile = (Sodium ion (1+) • 3Acetonitrile)

By formula: (Na+ • 2C2H3N) + C2H3N = (Na+ • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr89. ± 3.kJ/molCIDTValina, 2001RCD
Δr86.2kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr115.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Sodium ion (1+) • 3Acetonitrile) + Acetonitrile = (Sodium ion (1+) • 4Acetonitrile)

By formula: (Na+ • 3C2H3N) + C2H3N = (Na+ • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr64. ± 3.kJ/molCIDTValina, 2001RCD
Δr62.3kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr117.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Sodium ion (1+) • 4Acetonitrile) + Acetonitrile = (Sodium ion (1+) • 5Acetonitrile)

By formula: (Na+ • 4C2H3N) + C2H3N = (Na+ • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr53. ± 3.kJ/molCIDTValina, 2001CH3CN is fifth ligand; RCD
Δr53.1kJ/molHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr172.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M

Oxygen anion + Acetonitrile = (Oxygen anion • Acetonitrile)

By formula: O2- + C2H3N = (O2- • C2H3N)

Quantity Value Units Method Reference Comment
Δr68.62kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr72.8J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr46.86kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

(Oxygen anion • Acetonitrile) + Acetonitrile = (Oxygen anion • 2Acetonitrile)

By formula: (O2- • C2H3N) + C2H3N = (O2- • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr59.4 ± 2.9kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr92.0J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr32.2 ± 1.7kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

(Oxygen anion • 2Acetonitrile) + Acetonitrile = (Oxygen anion • 3Acetonitrile)

By formula: (O2- • 2C2H3N) + C2H3N = (O2- • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr49.8 ± 2.5kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr103.J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr18.8 ± 0.84kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

(Oxygen anion • 3Acetonitrile) + Acetonitrile = (Oxygen anion • 4Acetonitrile)

By formula: (O2- • 3C2H3N) + C2H3N = (O2- • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr39.7 ± 2.1kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr93.7J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr11.7 ± 0.42kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

Rubidium ion (1+) + Acetonitrile = (Rubidium ion (1+) • Acetonitrile)

By formula: Rb+ + C2H3N = (Rb+ • C2H3N)

Quantity Value Units Method Reference Comment
Δr86.6kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr75.7J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Rubidium ion (1+) • Acetonitrile) + Acetonitrile = (Rubidium ion (1+) • 2Acetonitrile)

By formula: (Rb+ • C2H3N) + C2H3N = (Rb+ • 2C2H3N)

Quantity Value Units Method Reference Comment
Δr74.1kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr87.4J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Rubidium ion (1+) • 2Acetonitrile) + Acetonitrile = (Rubidium ion (1+) • 3Acetonitrile)

By formula: (Rb+ • 2C2H3N) + C2H3N = (Rb+ • 3C2H3N)

Quantity Value Units Method Reference Comment
Δr65.7kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr104.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Rubidium ion (1+) • 3Acetonitrile) + Acetonitrile = (Rubidium ion (1+) • 4Acetonitrile)

By formula: (Rb+ • 3C2H3N) + C2H3N = (Rb+ • 4C2H3N)

Quantity Value Units Method Reference Comment
Δr52.3kJ/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Δr108.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

(Rubidium ion (1+) • 4Acetonitrile) + Acetonitrile = (Rubidium ion (1+) • 5Acetonitrile)

By formula: (Rb+ • 4C2H3N) + C2H3N = (Rb+ • 5C2H3N)

Quantity Value Units Method Reference Comment
Δr46.4kJ/molHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr136.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass 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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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: Takehiko Shimanouchi

Symmetry:   C     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. OC34)
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. FR78)
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

VSVery strong
SStrong
MMedium
bBroad
FRFermi resonance with an overtone or a combination tone indicated in the parentheses.
OCFrequency estimated from an overtone or a combination tone indicated in the parentheses.
A0~1 cm-1 uncertainty
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-1100.452.53Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1110.452.72Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1120.452.90Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1130.453.18Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1140.453.70Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1150.454.45Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1160.455.25Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1170.455.74Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1180.456.69Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1190.457.67Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-120.455.45Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-130.454.52Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-140.453.90Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-150.453.32Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-160.452.92Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-170.452.71Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-180.452.50Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-190.452.35Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryCP Sil 5 CB20.456.9Do and Raulin, 199225. m/0.15 mm/2. μm, H2
CapillaryPoraPLOT Q100.432.Do and Raulin, 198910. m/0.32 mm/10. μm, H2
CapillaryPoraPLOT Q160.442.Do and Raulin, 198910. m/0.32 mm/10. μm, H2
CapillaryPoraPLOT Q200.450.de Zeeuw, de Nijs, et al., 1988H2; Column length: 25. m; Column diameter: 0.53 mm
CapillaryPoraPLOT Q200.460.de Zeeuw, de Nijs, et al., 1988H2; Column length: 25. m; Column diameter: 0.53 mm
PackedSE-30100.464.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedPorapack Q200.425.Goebel, 1982N2
PackedApiezon L150.440.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedDC-200100.460.Rohrschneider, 1966Column length: 4. m
PackedApiezon L100.444.Rohrschneider, 1966Column length: 5. m
PackedApiezon L130.447.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L70.439.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M75.1045.Goebel, 1982N2, Kieselgur (60-100 mesh); Column length: 2. m
PackedCarbowax 20M100.1025.Rohrschneider, 1966Column length: 2. m

Van Den Dool and Kratz RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryFFAP1012.Ott, Fay, et al., 199730. 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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedSynachrom150.439.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedSynachrom150.446.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedDC-400150.500.Anderson, 1968Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB456.Bramston-Cook, 201360. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryBP-1470.Health Safety Executive, 200050. 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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone447.N/AProgram: not specified
CapillarySPB-1443.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryPolydimethyl siloxanes452.Zenkevich and Chupalov, 1996Program: not specified
CapillaryMethyl Silicone467.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillarySPB-1443.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1455.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryCP Sil 8 CB490.Weller and Wolf, 198940. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.464.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1455.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1026.Shimadzu, 201230. m/0.32 mm/0.50 μm, Helium, 4. K/min; Tstart: 40. C; Tend: 260. C
CapillaryCarbowax 20M1002.de la Fuente, Martinez-Castro, et al., 200550. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min, 190. C @ 30. min
CapillaryDB-Wax1026.Shimadzu Corporation, 200330. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 40. C; Tend: 260. C
CapillaryCarbowax 20M1030.Soria, Martinez-Castro, et al., 200350. m/0.25 mm/0.25 μm, He, 45. C @ 2. min, 4. K/min, 190. C @ 50. min
CapillaryDB-Wax1003.Umano, Hagi, et al., 1995He, 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

View large format table.

Column type Active phase I Reference Comment
CapillarySOLGel-Wax988.Johanningsmeier and McFeeters, 201130. 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)
CapillarySupelcowax-101013.Soria, Martinez-Castro, et al., 200950. 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)
CapillarySupelcowax 101013.Soria, Martinez-Castro, et al., 200850. 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)
CapillaryPolyethylene Glycol1002.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1011.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1045.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M1010.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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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Lemoult and Jungfleisch, 1909
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Putnam, McEachern, et al., 1965
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Putnam, McEachern, et al., 1965, 2
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Baldt and Hall, 1971
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Kushchenko and Mishchenko, 1968
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Putnam, McEachern, et al., 1965, 3
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Dojcansky and Heinrich, 1974, 2
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Sieck, 1985
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Yamdagni and Kebarle, 1972
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Dessent, Bailey, et al., 1995
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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, J. Am. Chem. Soc., 1984, 106, 967. [all data]

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, J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007 . [all data]

Cumming and Kebarle, 1978
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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), Int. J. Mass Spectrom. Ion Phys., 1986, 73, 127. [all data]

Honma, Sunderlin, et al., 1993
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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 . [all data]

Deakyne, Meot-Ner (Mautner), et al., 1986
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Speller and Meot-Ner (Mautner), 1985
Speller, C.V.; Meot-Ner (Mautner), M., The Ionic Hydrogen Bond and Ion Solvation. 3. Bonds Involving Cyanides. Correlations with Proton Affinites, 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
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Meot-ner, 1988, 2
Meot-ner, M., The Ionic Hydrogen Bond and Solvation. 7. Interaction Energies of Carbanions with Solvent Molecules, J. Am. Chem. Soc., 1988, 110, 12, 3858, https://doi.org/10.1021/ja00220a022 . [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
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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
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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, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Suess, Liu, et al., 2003
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Bailey, Dessent, et al., 1996
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Desfrancois, Abdoul-Carime, et al., 1994
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Williams, Denault, et al., 2001
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Gochel-Dupuis, Delwiche, et al., 1992
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Harland and McIntosh, 1985
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Chess, Lapp, et al., 1982
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Allam, Migahed, et al., 1982
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Rider, Ray, et al., 1981
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Kimura, Katsumata, et al., 1981
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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
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Asbrink, Von Niessen, et al., 1980
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Reed and Snedden, 1956
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Haney and Franklin, 1968
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Holmes, Lossing, et al., 1993
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Pottie and Lossing, 1961
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Bromilow, Abboud, et al., 1980
Bromilow, J.; Abboud, J.L.M.; Lebrilla, C.B.; Taft, R.W.; Scorrano, G.; Lucchini, V., Oxonium Ions. Solvation by Single Acetonitrile Molecules in the Gas Phase and by Bulk Solvents, J. Am. Chem. Soc., 1980, 103, 18, 5448, https://doi.org/10.1021/ja00408a028 . [all data]

Grimsrud and Kebarle, 1973
Grimsrud, E.P.; Kebarle, P., Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding, J. Am. Chem. Soc., 1973, 95, 24, 7939, https://doi.org/10.1021/ja00805a002 . [all data]

Mackay, Rakshit, et al., 1982
Mackay, G.I.; Rakshit, A.B.; Bohme, D.K., An Experimental Study of the Reactivity and Relative Basicity of the Methoxide Anion in the Gas Phase at Room Temperature, and their Perturbation by Methanol Solvent, Can. J. Chem., 1982, 60, 20, 2594, https://doi.org/10.1139/v82-373 . [all data]

Lias, Liebman, et al., 1984
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Meot-Ner (Mautner) and El-Shall, 1986
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Meot-Ner (Mautner), 1989
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Liebman, Romm, et al., 1991
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Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]

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Notes

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