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Acetonitrile

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas17.70 ± 0.088kcal/molCcrAn and Mansson, 1983 
Deltafgas15.74kcal/molCcrHall and Baldt, 1971 

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid9.694 ± 0.096kcal/molCcrAn and Mansson, 1983ALS
Deltafliquid7.50kcal/molCcrHall and Baldt, 1971ALS
Quantity Value Units Method Reference Comment
Deltacliquid-300.270 ± 0.072kcal/molCcrAn and Mansson, 1983ALS
Deltacliquid-298.1 ± 1.7kcal/molCcrHall and Baldt, 1971ALS
Deltacliquid-304.kcal/molCcbLemoult and Jungfleisch, 1909ALS
Quantity Value Units Method Reference Comment
liquid35.760cal/mol*KN/APutnam, McEachern, et al., 1965DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
21.91298.15Kolker, Kulikov, et al., 1992T = 283 to 323 K.; DH
18.5298.15Mirzaliev, 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
19.6303.15Guseinov and Mirzaliev, 1984T = 303 to 343 K. p = 0.1 MPa. Unsmoothed experimental datum given as 1.9930 kJ/kg*K.; DH
21.9298.15de Visser and Somsen, 1979DH
21.9298.15de Visser and Somsen, 1979DH
21.9298.15De Visser, Heuvelsland, et al., 1978DH
19.7297.Hall and Baldt, 1971DH
21.86298.15Putnam, 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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil354.8 ± 0.4KAVGN/AAverage of 47 out of 52 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus228. ± 1.KAVGN/AAverage of 15 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
Pc48.1 ± 0.9atmAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap7.98kcal/molN/AMajer and Svoboda, 1985 
Deltavap7.9kcal/molEBAntosik, Galka, et al., 2004Based on data from 302. - 353. K.; AC
Deltavap7.995 ± 0.050kcal/molEAn and Mansson, 1983ALS
Deltavap7.9kcal/molN/AAn and Mansson, 1983AC
Deltavap7.87 ± 0.01kcal/molVHoward and Wadso, 1970ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.9410298.15N/APutnam, McEachern, et al., 1965P = 11.83 kPA; DH
7.110354.7N/AMajer and Svoboda, 1985 
7.96329.A,EBStephenson and Malanowski, 1987Based on data from 314. - 355. K. See also Meyer, Renner, et al., 1971.; AC
8.08303.N/ADojcansky and Heinrich, 1974Based on data from 288. - 362. K.; AC
8.32315.BGBaldt and Hall, 1971Based on data from 299. - 343. K.; AC
8.248.24VHall and Baldt, 1971ALS
8.17288.N/AKushchenko and Mishchenko, 1968Based on data from 273. - 323. K.; AC
8.10290.N/APutnam, McEachern, et al., 1965, 3Based on data from 280. - 300. K.; AC

Entropy of vaporization

DeltavapS (cal/mol*K) Temperature (K) Reference Comment
26.635298.15Putnam, McEachern, et al., 1965P; DH

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
288.3 - 362.34.273021355.374-37.853Dojcansky and Heinrich, 1974, 2Coefficents calculated by NIST from author's data.
280.41 - 300.535.927252345.82943.815Putnam, McEachern, et al., 1965Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.95229.3Domalski and Hearing, 1996AC

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.2146216.9crystaline, IIcrystaline, IPutnam, McEachern, et al., 1965DH
1.952229.32crystaline, IliquidPutnam, McEachern, et al., 1965DH
0.191218.0crystaline, IIcrystaline, IMartin, 1982DH
1.594228.7crystaline, IliquidMartin, 1982DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.989216.9crystaline, IIcrystaline, IPutnam, McEachern, et al., 1965DH
8.511229.32crystaline, IliquidPutnam, McEachern, et al., 1965DH
0.877218.0crystaline, IIcrystaline, IMartin, 1982DH
6.98228.7crystaline, 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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
MS - José A. Martinho Simões
RCD - Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Reactions 1 to 50

Chlorine anion + Acetonitrile = (Chlorine anion bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar15. ± 2.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Deltar15.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar15.7cal/mol*KPHPMSYamabe, Furumiya, et al., 1986gas phase; M
Deltar14.3cal/mol*KPHPMSSieck, 1985gas phase; M
Deltar14.3cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Deltar21.4cal/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
Deltar10.20 ± 0.20kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Deltar9.2 ± 2.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar8.9 ± 2.6kcal/molTDAsYamabe, Furumiya, et al., 1986gas phase; B
Deltar10.10 ± 0.20kcal/molTDAsSieck, 1985gas phase; B
Deltar9.2 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

Bromine anion + Acetonitrile = (Bromine anion bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar14.3 ± 1.0kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Deltar12.10 ± 0.40kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar12.90 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar12.9 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Deltar12.9kcal/molHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar12.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar16.5cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar8.70 ± 0.20kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Deltar8.8 ± 2.0kcal/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B
Deltar9.20 ± 0.70kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar8.0 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

Iodide + Acetonitrile = (Iodide bullet Acetonitrile)

By formula: I- + C2H3N = (I- bullet C2H3N)

Quantity Value Units Method Reference Comment
Deltar11.9 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Deltar11.10 ± 0.40kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar11.1 ± 1.1kcal/molLPESDessent, Bailey, et al., 1995gas phase; B
Deltar11.00 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar12.kcal/molPHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar13.8cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar18.2cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar6.4 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B
Deltar6.6 ± 2.0kcal/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B
Deltar6.90 ± 0.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

CN- + Acetonitrile = (CN- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar13.8 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Deltar16.4 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Deltar15.70kcal/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar21.7cal/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
Deltar14.2cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Deltar24.3cal/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
Deltar9.5 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B
Deltar9.1 ± 2.3kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Deltar9.20kcal/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

C2H2N- + Hydrogen cation = Acetonitrile

By formula: C2H2N- + H+ = C2H3N

Quantity Value Units Method Reference Comment
Deltar372.9 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar369.0 ± 4.5kcal/molCIDTGraul and Squires, 1990gas phase; B
Deltar373.3 ± 2.6kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Deltar374.8 ± 2.0kcal/molD-EAZimmerman and Brauman, 1977gas phase; B
Deltar366.6 ± 4.6kcal/molEIAEHeni and Illenberger, 1986gas phase; From MeCN; B
Quantity Value Units Method Reference Comment
Deltar365.2 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar365.6 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B
Deltar367.2 ± 2.1kcal/molH-TSZimmerman and Brauman, 1977gas phase; B

(Iodide bullet Acetonitrile) + Acetonitrile = (Iodide bullet 2Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar10.40 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar11.10 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar11.10 ± 0.40kcal/molN/ADessent, Bailey, et al., 1995gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B
Deltar10.50kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar18.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar20.8cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar4.90 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar4.30kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

C2H4N+ + Acetonitrile = (C2H4N+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar31.1 ± 2.3kcal/molCIDHonma, Sunderlin, et al., 1993gas phase; guided ion beam CID; M
Deltar28.9kcal/molPHPMSAllison, Cramer, et al., 1991gas phase; M
Deltar29.8kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Deltar29.8kcal/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Deltar30.2kcal/molPHPMSMeot-Ner (Mautner), 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar27.2cal/mol*KPHPMSAllison, Cramer, et al., 1991gas phase; M
Deltar24.8cal/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Deltar24.7cal/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Deltar29.cal/mol*KPHPMSMeot-Ner (Mautner), 1978gas phase; M

Fluorine anion + Acetonitrile = (Fluorine anion bullet Acetonitrile)

By formula: F- + C2H3N = (F- bullet C2H3N)

Quantity Value Units Method Reference Comment
Deltar24.5 ± 2.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M
Deltar16.0 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar13.4cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar17.6 ± 3.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B
Deltar12.0 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar10.90 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar9.00 ± 0.80kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar6.20kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar26.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar10.8cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar2.9 ± 1.2kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar3.00kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar8.70 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar8.50 ± 0.80kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar5.50kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar19.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar10.9cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar2.8 ± 1.2kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar2.20kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar11.20 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar12.00 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar10.60kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar19.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar20.1cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar5.3 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar4.60kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar12.50 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar12.00 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar12.20kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar16.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar18.9cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar7.6 ± 1.2kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar6.60kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.20 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar9.70 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar9.30kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar19.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar22.1cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar3.20 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar2.70kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.20 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar10.40 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar10.00kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar16.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar21.7cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar4.2 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar3.60kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar11.70 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar11.50 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar11.80kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar17.0cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar20.4cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar6.6 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar5.80kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar11.50 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar5.30kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar29.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar7.4cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar2.60 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar3.10kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar15.1 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar11.70kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar17.9cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar8.4 ± 2.5kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar6.40kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar17.7 ± 1.5kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar12.90kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar14.8cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar10.8 ± 3.4kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar8.50kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar12.80 ± 0.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar10.40kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar26.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar19.6cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar4.9 ± 1.9kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar4.50kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

C3H9Sn+ + Acetonitrile = (C3H9Sn+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar37.5kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar31.4cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
21.0525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

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

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

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar9.7kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar22.cal/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
2.8316.PHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

C2H2N- + Acetonitrile = (C2H2N- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar12.8 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Deltar15.70kcal/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.8cal/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
Deltar13.4cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar8.8 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B
Deltar8.90kcal/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Deltar2.8 ± 1.2kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar32.cal/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar-0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B

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

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

Quantity Value Units Method Reference Comment
Deltar14.4kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar22.cal/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
7.4318.PHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

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

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

Quantity Value Units Method Reference Comment
Deltar7.8kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar20.cal/mol*KN/AMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
2.4270.PHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M

C11H10+ + Acetonitrile = (C11H10+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar11.3kcal/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar22.cal/mol*KN/AEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
4.6303.PHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

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

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

Quantity Value Units Method Reference Comment
Deltar9.40 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar3.9 ± 1.1kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar30.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar0.2 ± 1.4kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.80 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar5.80 ± 0.90kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar27.1cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar1.70 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar7.80 ± 0.10kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar7.40 ± 0.80kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar19.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar2.00 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar7.10 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar10.60 ± 0.90kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar18.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar1.4 ± 1.4kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.50 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar5.8 ± 1.0kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar29.1cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar0.80 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar8.50 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar5.80 ± 0.90kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar22.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar1.8 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar8.00 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar5.5 ± 1.0kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar22.5cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar1.20 ± 0.90kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar7.70 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar3.0 ± 1.1kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar0.8 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar8.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
Deltar28.cal/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar0.10kcal/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
Deltar46.6kcal/molTD-HFCAdedeji, Connor, et al., 1978The value for the reaction enthalpy corresponds to the thermal decomposition experiments and leads to -99.2 kcal/mol for the enthalpy of formation of W(CO)3(MeCN)3(cr). The value -405.0±12.0 was recommended by the authors Adedeji, Connor, et al., 1978; MS

C7H4N2O2- + Acetonitrile = (C7H4N2O2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar13.9 ± 2.0kcal/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Deltar28.6cal/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar4.1 ± 2.0kcal/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C7H7NO3- + Acetonitrile = (C7H7NO3- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar13.8 ± 2.0kcal/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Deltar22.7cal/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar6.6 ± 2.0kcal/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

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

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

Quantity Value Units Method Reference Comment
Deltar12.6 ± 0.8kcal/molCIDTValina, 2001CH3CN is fifth ligand; RCD
Deltar12.7kcal/molHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar41.2cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M

C7H4F3NO2- + Acetonitrile = (C7H4F3NO2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar13.3 ± 2.0kcal/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Deltar23.4cal/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar5.4 ± 2.0kcal/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

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

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

Quantity Value Units Method Reference Comment
Deltar11.90 ± 0.60kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar24.7cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Deltar4.50 ± 0.20kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.50 ± 0.50kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.4cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Deltar2.80 ± 0.10kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar14.20 ± 0.70kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.0cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Deltar7.70 ± 0.40kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.70 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar27.8cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar1.40 ± 0.90kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar13.40 ± 0.10kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar15.3cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar8.80 ± 0.20kcal/molTDAsSieck, 1985gas phase; B

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

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

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar10.3kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
Deltar22.3cal/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M

Oxygen anion + Acetonitrile = (Oxygen anion bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar16.40kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar17.4cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Deltar11.20kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

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

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

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar15.3kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
Deltar25.2cal/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M

pyrrolide anion + Acetonitrile = (pyrrolide anion bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar15.8 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar23.4cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar8.8 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B

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

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

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
Deltar13.7kcal/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.1cal/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M

Henry's Law data

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), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
53.4100.MN/A 
49. QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
48.3500.LN/A 
49.4000.MN/A 
29. XN/AValue given here as quoted by missing citation.
54.4100.MN/A 
29. RN/A 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data 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)186.2kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity179.kcal/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 (kcal/mol) Reference Comment
188.2 ± 1.4Williams, 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
Deltar372.9 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar369.0 ± 4.5kcal/molCIDTGraul and Squires, 1990gas phase; B
Deltar373.3 ± 2.6kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Deltar374.8 ± 2.0kcal/molD-EAZimmerman and Brauman, 1977gas phase; B
Deltar366.6 ± 4.6kcal/molEIAEHeni and Illenberger, 1986gas phase; From MeCN; B
Quantity Value Units Method Reference Comment
Deltar365.2 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar365.6 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B
Deltar367.2 ± 2.1kcal/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, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled 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+) bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar38.7kcal/molCIDTShoieb, Aribi, et al., 2001RCD

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

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

Quantity Value Units Method Reference Comment
Deltar34.7kcal/molCIDTShoieb, Aribi, et al., 2001RCD

Bromine anion + Acetonitrile = (Bromine anion bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar14.3 ± 1.0kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Deltar12.10 ± 0.40kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar12.90 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar12.9 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Deltar12.9kcal/molHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar12.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar16.5cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar8.70 ± 0.20kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Deltar8.8 ± 2.0kcal/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B
Deltar9.20 ± 0.70kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar8.0 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar11.70 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar11.50 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar11.80kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar17.0cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar20.4cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar6.6 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar5.80kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.20 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar10.40 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar10.00kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar16.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar21.7cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar4.2 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar3.60kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar8.70 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar8.50 ± 0.80kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar5.50kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar19.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar10.9cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar2.8 ± 1.2kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar2.20kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar8.50 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar5.80 ± 0.90kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar22.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar1.8 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar8.00 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar5.5 ± 1.0kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar22.5cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar1.20 ± 0.90kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar7.70 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar3.0 ± 1.1kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar0.8 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar3.7 ± 1.2kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar2.8 ± 1.4kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar3.5 ± 1.5kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar1.2 ± 1.6kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar1.2 ± 1.7kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar0.5 ± 1.8kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar0.7 ± 1.9kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

CH6N+ + Acetonitrile = (CH6N+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar26.2kcal/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar25.7cal/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M

(CH6N+ bullet Acetonitrile) + Acetonitrile = (CH6N+ bullet 2Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar18.6kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar23.6cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar13.4kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar21.0cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M

CN- + Acetonitrile = (CN- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar13.8 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Deltar16.4 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Deltar15.70kcal/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar21.7cal/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
Deltar14.2cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Deltar24.3cal/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
Deltar9.5 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B
Deltar9.1 ± 2.3kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Deltar9.20kcal/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

C2H2N- + Acetonitrile = (C2H2N- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar12.8 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Deltar15.70kcal/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.8cal/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
Deltar13.4cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar8.8 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B
Deltar8.90kcal/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

MeCO2 anion + Acetonitrile = (MeCO2 anion bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar14.8 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar18.0cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar9.4 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar22.6kcal/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.5cal/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M

C2H4N+ + Acetonitrile = (C2H4N+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar31.1 ± 2.3kcal/molCIDHonma, Sunderlin, et al., 1993gas phase; guided ion beam CID; M
Deltar28.9kcal/molPHPMSAllison, Cramer, et al., 1991gas phase; M
Deltar29.8kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Deltar29.8kcal/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Deltar30.2kcal/molPHPMSMeot-Ner (Mautner), 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar27.2cal/mol*KPHPMSAllison, Cramer, et al., 1991gas phase; M
Deltar24.8cal/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Deltar24.7cal/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Deltar29.cal/mol*KPHPMSMeot-Ner (Mautner), 1978gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar7.0kcal/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Deltar12.4cal/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar15.6kcal/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Deltar21.6cal/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M

(C2H4N+ bullet Acetonitrile) + Acetonitrile = (C2H4N+ bullet 2Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar9.3kcal/molPHPMSMeot-Ner (Mautner), 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar19.cal/mol*KPHPMSMeot-Ner (Mautner), 1978gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar20.6kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
Deltar27.3cal/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M

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

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

Quantity Value Units Method Reference Comment
Deltar14.4kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar22.cal/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
7.4318.PHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

(C2H4N+ bullet Water) + Acetonitrile = (C2H4N+ bullet Acetonitrile bullet Water)

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

Quantity Value Units Method Reference Comment
Deltar23.4kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
Deltar24.7cal/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M

C2H6NO+ + Acetonitrile = (C2H6NO+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
16.2320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C2H7O+ + Acetonitrile = (C2H7O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
23.0320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O,; Grimsrud and Kebarle, 1973; M

C3H5O+ + Acetonitrile = (C3H5O+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar15.3kcal/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar18.9cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
9.4295.FAMackay, Rakshit, et al., 1982gas phase; M

C3H5O- + Acetonitrile = (C3H5O- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar15.3 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B
Quantity Value Units Method Reference Comment
Deltar9.6 ± 2.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B

C3H7O+ + Acetonitrile = (C3H7O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
20.8320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C3H7O2+ + Acetonitrile = (C3H7O2+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
21.5320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C3H7O2+ + Acetonitrile = (C3H7O2+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
20.1320.ICRBromilow, Abboud, et al., 1980gas phase; n,switching reaction((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C3H9O+ + Acetonitrile = (C3H9O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
23.6320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C3H9Sn+ + Acetonitrile = (C3H9Sn+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar37.5kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar31.4cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
21.0525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

C4H2O3- + Acetonitrile = (C4H2O3- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar5.5 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

pyrrolide anion + Acetonitrile = (pyrrolide anion bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar15.8 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar23.4cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar8.8 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B

C4H6N+ + Acetonitrile = (C4H6N+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
20.8320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C4H7O+ + Acetonitrile = (C4H7O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
22.1320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C4H9O+ + Acetonitrile = (C4H9O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
20.7320.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+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
22.9320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C4H9O2+ + Acetonitrile = (C4H9O2+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
18.9320.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+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
19.6320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction(Me2O)2H+; Grimsrud and Kebarle, 1973, Lias, Liebman, et al., 1984; M

C5HFeO5+ + Acetonitrile = (C5HFeO5+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar16.8kcal/molPHPMSAllison, Cramer, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.8cal/mol*KPHPMSAllison, Cramer, et al., 1991gas phase; M

cyclopentadienide anion + Acetonitrile = (cyclopentadienide anion bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar15.5 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B
Quantity Value Units Method Reference Comment
Deltar8.7 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B

C5H9O+ + Acetonitrile = (C5H9O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
20.1320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C5H9O+ + Acetonitrile = (C5H9O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
17.5320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C5H9O2+ + Acetonitrile = (C5H9O2+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
17.7320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C5H11O+ + Acetonitrile = (C5H11O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
20.3320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C5H13O+ + Acetonitrile = (C5H13O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
18.4320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6F4O2- + Acetonitrile = (C6F4O2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar3.4 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
3.4343.PHPMSChowdhury, 1987gas phase; M

C6H4ClNO2- + Acetonitrile = (C6H4ClNO2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar5.7 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
5.7343.PHPMSChowdhury, 1987gas phase; M

C6H4ClNO2- + Acetonitrile = (C6H4ClNO2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar6.1 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
6.1343.PHPMSChowdhury, 1987gas phase; M

C6H4ClNO2- + Acetonitrile = (C6H4ClNO2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar5.9 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
5.9343.PHPMSChowdhury, 1987gas phase; M

C6H4FNO2- + Acetonitrile = (C6H4FNO2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar6.1 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
6.1343.PHPMSChowdhury, 1987gas phase; M

C6H4FNO2- + Acetonitrile = (C6H4FNO2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar6.3 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
6.3343.PHPMSChowdhury, 1987gas phase; M

C6H4FNO2- + Acetonitrile = (C6H4FNO2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar6.0 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
6.0343.PHPMSChowdhury, 1987gas phase; M

C6H4NO3- + Acetonitrile = (C6H4NO3- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar5.7 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C6H4NO3- + Acetonitrile = (C6H4NO3- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar6.4 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C6H4N2O4- + Acetonitrile = (C6H4N2O4- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar3.2 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
3.2343.PHPMSChowdhury, 1987gas phase; M

C6H4N2O4- + Acetonitrile = (C6H4N2O4- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar4.8 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
4.8343.PHPMSChowdhury, 1987gas phase; M

C6H4N2O4- + Acetonitrile = (C6H4N2O4- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar4.3 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
4.3343.PHPMSChowdhury, 1987gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar4.8 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
4.8343.PHPMSChowdhury, 1987gas phase; M

C6H5NO2- + Acetonitrile = (C6H5NO2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar6.6 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
6.6343.PHPMSChowdhury, 1987gas phase; M

C6H7N+ + Acetonitrile = (C6H7N+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar17.3kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar17.8cal/mol*KPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

C6H7O+ + Acetonitrile = (C6H7O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
18.7320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6H11O+ + Acetonitrile = (C6H11O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
19.4320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6H13O+ + Acetonitrile = (C6H13O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
18.2320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6H13O+ + Acetonitrile = (C6H13O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
18.1320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6H15O+ + Acetonitrile = (C6H15O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
18.7320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C6H15O+ + Acetonitrile = (C6H15O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
17.9320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C7H4F3NO2- + Acetonitrile = (C7H4F3NO2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar13.3 ± 2.0kcal/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Deltar23.4cal/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar5.4 ± 2.0kcal/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C7H4N2O2- + Acetonitrile = (C7H4N2O2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar5.1 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
5.1343.PHPMSChowdhury, 1987gas phase; M

C7H4N2O2- + Acetonitrile = (C7H4N2O2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar5.3 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
5.3343.PHPMSChowdhury, 1987gas phase; M

C7H4N2O2- + Acetonitrile = (C7H4N2O2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar13.9 ± 2.0kcal/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Deltar28.6cal/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar4.1 ± 2.0kcal/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C7H7NO2- + Acetonitrile = (C7H7NO2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar6.7 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
6.7343.PHPMSChowdhury, 1987gas phase; M

C7H7NO3- + Acetonitrile = (C7H7NO3- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar13.8 ± 2.0kcal/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Deltar22.7cal/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar6.6 ± 2.0kcal/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C7H11O+ + Acetonitrile = (C7H11O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
14.3320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C7H15O+ + Acetonitrile = (C7H15O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
16.7320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C8H9O2+ + Acetonitrile = (C8H9O2+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
16.5320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C9H11O+ + Acetonitrile = (C9H11O+ bullet Acetonitrile)

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

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
15.5320.ICRBromilow, Abboud, et al., 1980gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973; M

C10H4Cl2O2- + Acetonitrile = (C10H4Cl2O2- bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar<1.5 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
1.5343.PHPMSChowdhury, 1987gas phase; DG<; M

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

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

Quantity Value Units Method Reference Comment
Deltar4.2 ± 1.6kcal/molIMREChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
4.2343.PHPMSChowdhury, 1987gas phase; M

C10H10Fe+ + Acetonitrile = (C10H10Fe+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar11.4kcal/molPHPMSMeot-Ner (Mautner), 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar18.9cal/mol*KPHPMSMeot-Ner (Mautner), 1989gas phase; M

(C10H10Fe+ bullet Acetonitrile) + Acetonitrile = (C10H10Fe+ bullet 2Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar9.1kcal/molPHPMSMeot-Ner (Mautner), 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar16.0cal/mol*KPHPMSMeot-Ner (Mautner), 1989gas phase; M

C10H11Fe+ + Acetonitrile = (C10H11Fe+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar12.9kcal/molPHPMSMeot-Ner (Mautner), 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar23.4cal/mol*KPHPMSMeot-Ner (Mautner), 1989gas phase; M

C11H10+ + Acetonitrile = (C11H10+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar11.3kcal/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar22.cal/mol*KN/AEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
4.6303.PHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Chlorine anion + Acetonitrile = (Chlorine anion bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar15. ± 2.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Deltar15.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar15.7cal/mol*KPHPMSYamabe, Furumiya, et al., 1986gas phase; M
Deltar14.3cal/mol*KPHPMSSieck, 1985gas phase; M
Deltar14.3cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Deltar21.4cal/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
Deltar10.20 ± 0.20kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Deltar9.2 ± 2.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar8.9 ± 2.6kcal/molTDAsYamabe, Furumiya, et al., 1986gas phase; B
Deltar10.10 ± 0.20kcal/molTDAsSieck, 1985gas phase; B
Deltar9.2 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar12.50 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar12.00 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar12.20kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar16.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar18.9cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar7.6 ± 1.2kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar6.60kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar11.20 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar12.00 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar10.60kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar19.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar20.1cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar5.3 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar4.60kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar10.90 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar9.00 ± 0.80kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar6.20kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar26.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar10.8cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar2.9 ± 1.2kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar3.00kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.80 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar5.80 ± 0.90kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar27.1cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar1.70 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.50 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar5.8 ± 1.0kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar29.1cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar0.80 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.40 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar3.9 ± 1.1kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar30.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar0.2 ± 1.4kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Deltar2.8 ± 1.2kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar32.cal/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar-0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B

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

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

Quantity Value Units Method Reference Comment
Deltar4.4 ± 1.4kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar2.1 ± 1.5kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar1.8 ± 1.6kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar-0.5 ± 1.7kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar0.9 ± 1.8kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar-0.5 ± 1.9kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar19.2kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar18.6cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar16.7kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar21.6cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar14.3kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.0cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar12.1kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar27.0cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar10.9kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar32.9cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar56.9 ± 0.7kcal/molCIDTVitale, 2001CH3CN is fifth ligand; RCD

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

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

Quantity Value Units Method Reference Comment
Deltar56.9 ± 2.2kcal/molCIDTVitale, 2001RCD

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

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

Quantity Value Units Method Reference Comment
Deltar20.1 ± 0.5kcal/molCIDTVitale, 2001RCD

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

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

Quantity Value Units Method Reference Comment
Deltar16.0 ± 0.5kcal/molCIDTVitale, 2001RCD

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

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

Quantity Value Units Method Reference Comment
Deltar14.3 ± 1.0kcal/molCIDTVitale, 2001RCD

Fluorine anion + Acetonitrile = (Fluorine anion bullet Acetonitrile)

By formula: F- + C2H3N = (F- bullet C2H3N)

Quantity Value Units Method Reference Comment
Deltar24.5 ± 2.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M
Deltar16.0 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar13.4cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar17.6 ± 3.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B
Deltar12.0 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar17.7 ± 1.5kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar12.90kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar14.8cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar10.8 ± 3.4kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar8.50kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar15.1 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar11.70kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar17.9cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar8.4 ± 2.5kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar6.40kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar12.80 ± 0.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar10.40kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar26.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar19.6cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar4.9 ± 1.9kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar4.50kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar11.50 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar5.30kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar29.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar7.4cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar2.60 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar3.10kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.70 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar27.8cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar1.40 ± 0.90kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar8.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
Deltar28.cal/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar0.10kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B

NH4+ + Acetonitrile = (NH4+ bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar27.6kcal/molPHPMSLiebman, Romm, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.2cal/mol*KPHPMSLiebman, Romm, et al., 1991gas phase; M

(NH4+ bullet Acetonitrile) + Acetonitrile = (NH4+ bullet 2Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar21.2kcal/molPHPMSLiebman, Romm, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Deltar25.4cal/mol*KPHPMSLiebman, Romm, et al., 1991gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar14.2kcal/molPHPMSLiebman, Romm, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Deltar19.5cal/mol*KPHPMSLiebman, Romm, et al., 1991gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar11.7kcal/molPHPMSLiebman, Romm, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Deltar22.2cal/mol*KPHPMSLiebman, Romm, et al., 1991gas phase; M

Iodide + Acetonitrile = (Iodide bullet Acetonitrile)

By formula: I- + C2H3N = (I- bullet C2H3N)

Quantity Value Units Method Reference Comment
Deltar11.9 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Deltar11.10 ± 0.40kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar11.1 ± 1.1kcal/molLPESDessent, Bailey, et al., 1995gas phase; B
Deltar11.00 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar12.kcal/molPHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Deltar13.8cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar18.2cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar6.4 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B
Deltar6.6 ± 2.0kcal/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B
Deltar6.90 ± 0.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Iodide bullet Acetonitrile) + Acetonitrile = (Iodide bullet 2Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar10.40 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar11.10 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar11.10 ± 0.40kcal/molN/ADessent, Bailey, et al., 1995gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B
Deltar10.50kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar18.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar20.8cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar4.90 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar4.30kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.20 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar9.70 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Deltar9.30kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar19.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar22.1cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Deltar3.20 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar2.70kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar7.80 ± 0.10kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar7.40 ± 0.80kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar19.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar2.00 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar7.10 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar10.60 ± 0.90kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Deltar18.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar1.4 ± 1.4kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar-2.5 ± 1.0kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar3.7 ± 1.1kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar3.0 ± 1.2kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar2.5 ± 1.4kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar2.5 ± 1.5kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar2.1 ± 1.6kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar2.1 ± 1.7kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar-0.9 ± 1.9kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B

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

By formula: K+ + C2H3N = (K+ bullet C2H3N)

Quantity Value Units Method Reference Comment
Deltar24.4kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar21.5cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar20.6kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.2cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar18.2kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar28.3cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar13.6kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar27.5cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar11.5kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar33.7cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar43.kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 interpolated; M

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

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

Quantity Value Units Method Reference Comment
Deltar13.40 ± 0.10kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar15.3cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar8.80 ± 0.20kcal/molTDAsSieck, 1985gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar30.5 ± 1.1kcal/molCIDTValina, 2001RCD

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
23.6298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

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

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

Quantity Value Units Method Reference Comment
Deltar26.1 ± 1.9kcal/molCIDTValina, 2001RCD
Deltar24.4kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar22.7cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar21.2 ± 0.7kcal/molCIDTValina, 2001RCD
Deltar20.6kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar27.5cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar15.4 ± 0.6kcal/molCIDTValina, 2001RCD
Deltar14.9kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar27.9cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar12.6 ± 0.8kcal/molCIDTValina, 2001CH3CN is fifth ligand; RCD
Deltar12.7kcal/molHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar41.2cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M

Oxygen anion + Acetonitrile = (Oxygen anion bullet Acetonitrile)

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

Quantity Value Units Method Reference Comment
Deltar16.40kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar17.4cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Deltar11.20kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar14.20 ± 0.70kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.0cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Deltar7.70 ± 0.40kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar11.90 ± 0.60kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar24.7cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Deltar4.50 ± 0.20kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar9.50 ± 0.50kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.4cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Deltar2.80 ± 0.10kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

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

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

Quantity Value Units Method Reference Comment
Deltar20.7kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar18.1cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar17.7kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar20.9cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar15.7kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.8cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar12.5kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
Quantity Value Units Method Reference Comment
Deltar25.7cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M

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

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

Quantity Value Units Method Reference Comment
Deltar11.1kcal/molHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar32.5cal/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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Spectrum

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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.


UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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1.) Enter the desired X axis range (e.g., 100, 200)
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Additional Data

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Source Becker, 1959
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 13536
Instrument Bekman DK-1
Melting point - 43.6
Boiling point 81.6

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Symmetry:   C3nu     Symmetry Number sigma = 3


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CH3 s-str 2954  A 2954.1 M gas 2942 VS liq.
a1 2 CN str 2267  A 2266.5 M gas 2249 S liq.
a1 3 CH3 s-deform 1385  C 1376 M liq. OC(«nu»3+«nu»4)
a1 4 CC str 920  A 920.2 S gas 918 S liq.
e 5 CH3 d-str 3009  A 3009.2 S gas 2999 S liq.
e 6 CH3 d-deform 1448  D 1447.9 S gas 1440 M b liq. FR(«nu»7+«nu»8)
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

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

An and Mansson, 1983
An, X.; Mansson, M., Enthalpies of combustion and formation of acetontrile, J. Chem. Thermodyn., 1983, 15, 287-293. [all data]

Hall and Baldt, 1971
Hall, H.K., Jr.; Baldt, J.H., Thermochemistry of strained-ring bridgehead nitriles and esters, J. Am. Chem. Soc., 1971, 93, 140-145. [all data]

Lemoult and Jungfleisch, 1909
Lemoult, M.P.; Jungfleisch, M.E., Thermochimie. - Comparaisons entre les nitriles et les carbylamines, Compt. Rend., 1909, 148, 1602-1604. [all data]

Putnam, McEachern, et al., 1965
Putnam, W.E.; McEachern, D.M., Jr.; Kilpatrick, J.E., Entropy and related thermodynamic properties of acetonitrile (methyl cyanide), J. Chem. Phys., 1965, 42, 749-755. [all data]

Kolker, Kulikov, et al., 1992
Kolker, A.M.; Kulikov, M.V.; Krestov, Al.G., Volumes and heat capacities of binary non-aqueous mixtures. Part 2. The systems acetonitrile-N,N-dimethylformamide and acetonitrile-hexamethylphosphoric triamide, Thermochim. Acta, 1992, 211, 73-84. [all data]

Mirzaliev, Shakhuradov, et al., 1987
Mirzaliev, A.A.; Shakhuradov, Sh.G.; Guseinov, S.O., Investigation of the isobaric heat capacity of nitriles at different temperatures, Izv. Vyssh. Ucheb. Zaved., Neft i Gaz, 1987, 30(4), 55-58. [all data]

Guseinov and Mirzaliev, 1984
Guseinov, S.O.; Mirzaliev, A.A., Some results of various measurements of the isobaric heat capacity by the montonic heating, Izv. Vyshch. Ucheb. Zaved., Neft i Gaz, 1984, (5), 42-45. [all data]

de Visser and Somsen, 1979
de Visser, C.; Somsen, G., Thermochemical behavior of mixtures of N,N-dimethylformamide with dimethylsulfoxide, acetonitrile, and N-methylformamide: volumes and heat capacities, J. Solution Chem., 1979, 8, 593-600. [all data]

De Visser, Heuvelsland, et al., 1978
De Visser, C.; Heuvelsland, W.J.M.; Dunn, L.A.; Somsen, G., Some properties of binary aqueous liquid mixtures, J. Chem. Soc., Faraday Trans.1, 1978, 74, 1159-1169. [all data]

Putnam, McEachern, et al., 1965, 2
Putnam, W.E.; McEachern, D.M.; Kilpatrick, J.E., Entropy and related thermodynamic properties of acetonitrile (methyl cyanide), J. Chem. Phys., 1965, 42, 749-55. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Antosik, Galka, et al., 2004
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Notes

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