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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, 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: 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, 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 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, 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 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, 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 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

IR Spectrum

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

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

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

Spectrum

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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-4393
NIST MS number 228221

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


Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Notes

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

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Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References