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
Δfgas74.04 ± 0.37kJ/molCcrAn and Mansson, 1983 
Δfgas65.86kJ/molCcrHall and Baldt, 1971 

Condensed phase thermochemistry data

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

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
91.69298.15Kolker, Kulikov, et al., 1992T = 283 to 323 K.; DH
77.4298.15Mirzaliev, Shakhuradov, et al., 1987T = 253 to 353 K. Unsmoothed experimental datum given as 1.863 kJ/kg*K at 293 K. Cp(liq) = 1.2838 + 0.0004369T/K + 5.3125x10-6T2/K2 kJ/kg*K (253 to 353 K).; DH
81.8303.15Guseinov and Mirzaliev, 1984T = 303 to 343 K. p = 0.1 MPa. Unsmoothed experimental datum given as 1.9930 kJ/kg*K.; DH
91.7298.15de Visser and Somsen, 1979DH
91.7298.15de Visser and Somsen, 1979DH
91.7298.15De Visser, Heuvelsland, et al., 1978DH
82.5297.Hall and Baldt, 1971DH
91.46298.15Putnam, McEachern, et al., 1965T = 20 to 300 K.; DH

Phase change data

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

Enthalpy of vaporization

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

Entropy of vaporization

ΔvapS (J/mol*K) Temperature (K) Reference Comment
111.44298.15Putnam, McEachern, et al., 1965P; DH

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
288.3 - 362.34.278731355.374-37.853Dojcansky and Heinrich, 1974, 2Coefficents calculated by NIST from author's data.
280.41 - 300.535.932962345.82943.815Putnam, McEachern, et al., 1965Coefficents calculated by NIST from author's data.

Enthalpy of fusion

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

Enthalpy of phase transition

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

Entropy of phase transition

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

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


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, 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 • Acetonitrile)

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

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

Bromine anion + Acetonitrile = (Bromine anion • Acetonitrile)

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

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

Iodide + Acetonitrile = (Iodide • Acetonitrile)

By formula: I- + C2H3N = (I- • C2H3N)

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

CN- + Acetonitrile = (CN- • Acetonitrile)

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

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

C2H2N- + Hydrogen cation = Acetonitrile

By formula: C2H2N- + H+ = C2H3N

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

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

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

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

C2H4N+ + Acetonitrile = (C2H4N+ • Acetonitrile)

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

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

Fluorine anion + Acetonitrile = (Fluorine anion • Acetonitrile)

By formula: F- + C2H3N = (F- • C2H3N)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

C3H9Sn+ + Acetonitrile = (C3H9Sn+ • Acetonitrile)

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

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

Free energy of reaction

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

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

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

Bond type: Hydrogen bond (positive ion to hydride)

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

Free energy of reaction

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

C2H2N- + Acetonitrile = (C2H2N- • Acetonitrile)

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

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

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

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

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

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

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

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

Free energy of reaction

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

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

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

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

Free energy of reaction

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

C11H10+ + Acetonitrile = (C11H10+ • Acetonitrile)

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

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

Free energy of reaction

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Quantity Value Units Method Reference Comment
Δr195.kJ/molTD-HFCAdedeji, Connor, et al., 1978The value for the reaction enthalpy corresponds to the thermal decomposition experiments and leads to -415. kJ/mol for the enthalpy of formation of W(CO)3(MeCN)3(cr). The value -405.0±12.0 was recommended by the authors Adedeji, Connor, et al., 1978; MS

C7H4N2O2- + Acetonitrile = (C7H4N2O2- • Acetonitrile)

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

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

C7H7NO3- + Acetonitrile = (C7H7NO3- • Acetonitrile)

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

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

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

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

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

C7H4F3NO2- + Acetonitrile = (C7H4F3NO2- • Acetonitrile)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Bond type: Hydrogen bond (positive ion to hydride)

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

Oxygen anion + Acetonitrile = (Oxygen anion • Acetonitrile)

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

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

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

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

Bond type: Hydrogen bond (positive ion to hydride)

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

pyrrolide anion + Acetonitrile = (pyrrolide anion • Acetonitrile)

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

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

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

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

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

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

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:   C     Symmetry Number σ = 3


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

a1 1 CH3 s-str 2954  A 2954.1 M gas 2942 VS liq.
a1 2 CN str 2267  A 2266.5 M gas 2249 S liq.
a1 3 CH3 s-deform 1385  C 1376 M liq. OC34)
a1 4 CC str 920  A 920.2 S gas 918 S liq.
e 5 CH3 d-str 3009  A 3009.2 S gas 2999 S liq.
e 6 CH3 d-deform 1448  D 1447.9 S gas 1440 M b liq. FR78)
e 7 CH3 rock 1041  A 1040.8 M gas
e 8 CCN bend 362  B 362 S gas 380 S liq.

Source: Shimanouchi, 1972

Notes

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

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.

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
Antosik, Maria; Galka, Maria; Malanowski, Stanislaw K., Vapor-Liquid Equilibrium for Acetonitrile + Propanenitrile and 1-Pentanamine + 1-Methoxy-2-propanol «8224», J. Chem. Eng. Data, 2004, 49, 1, 11-17, https://doi.org/10.1021/je025660t . [all data]

Howard and Wadso, 1970
Howard, P.B.; Wadso, I., Enthalpies of vaporization of organic compounds IV. Alkyl Nitriles, Acta Chem. Scand., 1970, 24, 145. [all data]

Stephenson and Malanowski, 1987
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Meyer, Renner, et al., 1971
Meyer, Edwin F.; Renner, Terrence A.; Stec, Kenneth S., Cohesive energies in polar organic liquids. II. n-Alkane nitriles and the 1-chloro alkanes, J. Phys. Chem., 1971, 75, 5, 642-648, https://doi.org/10.1021/j100675a008 . [all data]

Dojcansky and Heinrich, 1974
Dojcansky, J.; Heinrich, J., Chem. Zvesti, 1974, 28, 157. [all data]

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

Kushchenko and Mishchenko, 1968
Kushchenko, V.V.; Mishchenko, K.P., Zh. Prikl. Khim., 1968, 41, 3, 646. [all data]

Putnam, McEachern, et al., 1965, 3
Putnam, William E.; McEachern, Douglas Marvin; Kilpatrick, John E., Entropy and Related Thermodynamic Properties of Acetonitrile (Methyl Cyanide), J. Chem. Phys., 1965, 42, 2, 749, https://doi.org/10.1063/1.1696002 . [all data]

Dojcansky and Heinrich, 1974, 2
Dojcansky, J.; Heinrich, J., Saturated Vapour Pressure of Acetonitrile, Chem. Zvesti, 1974, 28, 2, 157-159. [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Martin, 1982
Martin, C.A., Specific heat anomalies in some organic compounds, Therm. Anal., Proc. Int. Conf., 7th, 1982, 2, 829-835. [all data]

Hiraoka, Mizuse, et al., 1988
Hiraoka, K.; Mizuse, S.; Yamabe, S., Solvation of Halide Ions with H2O and CH3CN in the Gas Phase, J. Phys. Chem., 1988, 92, 13, 3943, https://doi.org/10.1021/j100324a051 . [all data]

Yamabe, Furumiya, et al., 1986
Yamabe, S.; Furumiya, Y.; Hiraoka, K.; Morise, K., Theoretical Van't Hoff plots of gas phase ion equilibria of Cl- ion in water, methanol and acetonitrile, Chem. Phys. Lett., 1986, 131, 261. [all data]

Sieck, 1985
Sieck, L.W., Thermochemistry of Solvation of NO2- and C6H5NO2- by Polar Molecules in the Vapor Phase. Comparison with Cl- and Variation with Ligand Structure., J. Phys. Chem., 1985, 89, 25, 5552, https://doi.org/10.1021/j100271a049 . [all data]

Yamdagni and Kebarle, 1972
Yamdagni, R.; Kebarle, P., Solvation of negative ions by protic and aprotic solvents. Gas phase solvation of halide ions by acetonitrile and water molecules, J. Am. Chem. Soc., 1972, 94, 2940. [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria, J. Am. Chem. Soc., 1984, 106, 517. [all data]

Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B., Gas phase negative ion chemistry of alkylchloroformates, Can. J. Chem., 1984, 62, 675. [all data]

Li, Ross, et al., 1996
Li, C.; Ross, P.; Szulejko, J.; McMahon, T.B., High-Pressure Mass Spectrometric Investigations of the Potential Energy Surfaces of Gas-Phase Sn2 Reactions., J. Am. Chem. Soc., 1996, 118, 39, 9360, https://doi.org/10.1021/ja960565o . [all data]

Markovich, Perera, et al., 1996
Markovich, G.; Perera, L.; Berkowitz, M.L.; Cheshnovsky, O., The Solvation of Cl-, Br-, and I- in Acetonitrile Cluster: Photoelectron Spectroscopy and Molecular Dynamics Simulations., J. Chem. Phys., 1996, 105, 7, 2675, https://doi.org/10.1063/1.472131 . [all data]

Caldwell, Masucci, et al., 1989
Caldwell, G.W.; Masucci, J.A.; Ikonomou, M.G., Negative Ion Chemical Ionization Mass Spectrometry - Binding of Molecules to Bromide and Iodide Anions, Org. Mass Spectrom., 1989, 24, 1, 8, https://doi.org/10.1002/oms.1210240103 . [all data]

Tanabe, Morgon, et al., 1996
Tanabe, F.K.J.; Morgon, N.H.; Riveros, J.M., Relative Bromide and Iodide Affinity of Simple Solvent Molecules Determined by FT-ICR, J. Phys. Chem., 1996, 100, 8, 2862-2866, https://doi.org/10.1021/jp952290p . [all data]

Hiraoka, Mizure, et al., 1988
Hiraoka, K.; Mizure, S.; Yamabe, S.; Nakatsuji, Y., Gas Phase Clustering Reactions of CN- and CH2CN- with MeCN, Chem. Phys. Lett., 1988, 148, 6, 497, https://doi.org/10.1016/0009-2614(88)80320-8 . [all data]

Dessent, Bailey, et al., 1995
Dessent, C.E.H.; Bailey, C.G.; Johnson, M.A., Dipole-bound excited states of the I-center dot CH3CN and I-center dot(CH3CN)2 ion-molecule complexes: Evidence for asymmetric solvation, J. Chem. Phys., 1995, 103, 6, 2006, https://doi.org/10.1063/1.469727 . [all data]

Caldwell and Kebarle, 1984
Caldwell, G.; Kebarle, P., Binding energies and structural effects in halide anion-ROH and -RCOOH complexes from gas phase equilibria measurements, J. Am. Chem. Soc., 1984, 106, 967. [all data]

Meot-ner, 1988
Meot-ner, M., Ionic Hydrogen Bond and Ion Solvation. 6. Interaction Energies of the Acetate Ion with Organic Molecules. Comparison of CH3COO- with Cl-, CN-, and SH-, J. Am. Chem. Soc., 1988, 110, 12, 3854, https://doi.org/10.1021/ja00220a022 . [all data]

Larson and McMahon, 1987
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. The energetics of interaction between cyanide ion and bronsted acids, J. Am. Chem. Soc., 1987, 109, 6230. [all data]

Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P., Hydration of CN-, NO2-, NO3-, and HO- in the gas phase, Can. J. Chem., 1971, 49, 3308. [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Graul and Squires, 1990
Graul, S.T.; Squires, R.R., Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions, J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007 . [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

Zimmerman and Brauman, 1977
Zimmerman, A.H.; Brauman, J.I., Electron photodetachment from negative ions of C2v symmetry. Electron affinities of allyl and cyanomethyl radicals, J. Am. Chem. Soc., 1977, 99, 3565. [all data]

Heni and Illenberger, 1986
Heni, M.; Illenberger, E., Electron attachment by saturated nitriles. Acrylonitrile (CH2H3CN), and benzonitrile (C6H5CN), Int. J. Mass Spectrom. Ion Phys., 1986, 73, 127. [all data]

Honma, Sunderlin, et al., 1993
Honma, K.; Sunderlin, L.S.; Armentrout, P.B., Guided-Ion Beam Studies of the Reactions of Protonated Water Clusters, H(H2O)n+ (n = 1-4), with Acetonitrile, J. Chem. Phys., 1993, 99, 3, 1623, https://doi.org/10.1063/1.465331 . [all data]

Allison, Cramer, et al., 1991
Allison, C.E.; Cramer, J.A.; Hop, C.E.C.A.; Szulejko, J.E.; McMahon, T.B., Strong Hydrogen Bonding in Gas - Phase Ions. A High - Pressure Mass Spectrometric Study of the Proton Affinity, Proton Transfer Kinetics, and Hydrogen - Bonding Capability of Iron Pentacarbonyl, J. Am. Chem. Soc., 1991, 113, 12, 4469, https://doi.org/10.1021/ja00012a014 . [all data]

Deakyne, Meot-Ner (Mautner), et al., 1986
Deakyne, C.A.; Meot-Ner (Mautner), M.; Campbell, C.L.; Hughes, M.G.; Murphy, S.P., Multicomponent Cluster Ions. 1. The Acetonitrile - Water System, J. Chem. Phys., 1986, 90, 4648. [all data]

Speller and Meot-Ner (Mautner), 1985
Speller, C.V.; Meot-Ner (Mautner), M., The Ionic Hydrogen Bond and Ion Solvation. 3. Bonds Involving Cyanides. Correlations with Proton Affinites, J. Phys. Chem., 1985, 81, 24, 5217, https://doi.org/10.1021/j100270a020 . [all data]

Meot-Ner (Mautner), 1978
Meot-Ner (Mautner), M., Solvation of the Proton by HCN and CH3CN. Condensation of HCN with Ions in the Gas Phase., J. Am. Chem. Soc., 1978, 100, 15, 4694, https://doi.org/10.1021/ja00483a012 . [all data]

Stone and Splinter, 1984
Stone, J.A.; Splinter, D.E., A high-pressure mass spectrometric study of the binding of (CH3)3Sn+ to lewis bases in the gas phase, Int. J. Mass Spectrom. Ion Processes, 1984, 59, 169. [all data]

Meot-ner, 1988, 2
Meot-ner, M., The Ionic Hydrogen Bond and Solvation. 7. Interaction Energies of Carbanions with Solvent Molecules, J. Am. Chem. Soc., 1988, 110, 12, 3858, https://doi.org/10.1021/ja00220a022 . [all data]

Meot-Ner (Mautner) and Sieck, 1985
Meot-Ner (Mautner), M.; Sieck, L.W., The Ionic Hydrogen Bond and Ion Solvation. 4. SH+ O and NH+ S Bonds. Correlations with Proton Affinity. Mutual Effects of Weak and Strong Ligands in Mixed Clusters, J. Phys. Chem., 1985, 89, 24, 5222, https://doi.org/10.1021/j100270a021 . [all data]

El-Shall and Meot-Ner (Mautner), 1987
El-Shall, M.S.; Meot-Ner (Mautner), M., Ionic Charge Transfer Complexes. 3. Delocalised pi Systems as Electron Acceptors and Donors, J. Phys. Chem., 1987, 91, 5, 1088, https://doi.org/10.1021/j100289a017 . [all data]

Adedeji, Connor, et al., 1978
Adedeji, F.A.; Connor, J.A.; Demain, C.P.; Martinho Simões, J.A.; Skinner, H.A.; Zafarani- Moattar, M.T., J. Organometal. Chem., 1978, 149, 333. [all data]

Chowdhury, Grimsrud, et al., 1987
Chowdhury, S.; Grimsrud, E.P.; Kebarle, P., Bonding of Charged Delocalized Anions to Protic and Dipolar Aprotic Solvent Molecules, J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021 . [all data]

Chowdhury, 1987
Chowdhury, S. Grimsrud, Bonding of Charge Delocalized Anions to Protic and Dipolar Aprotic Solvents, J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021 . [all data]

Valina, 2001
Valina, A.B., Collision-Induced Dissociation and Theoretical Studies of Na+-Acetonitrile Complexes, J. Phys. Chem. A, 2001, 105, 49, 11057, https://doi.org/10.1021/jp0128123 . [all data]

Davidson and Kebarle, 1976
Davidson, W.R.; Kebarle, P., Ionic Solvation by Aprotic Solvents. Gas Phase Solvation of the Alkali Ions by Acetonitrile, J. Am. Chem. Soc., 1976, 98, 20, 6125, https://doi.org/10.1021/ja00436a010 . [all data]

Yamdagni, Payzant, et al., 1973
Yamdagni, R.; Payzant, J.D.; Kebarle, P., Solvation of Cl- and O2- with H2O, CH3OH, and CH3CN in the gas phase, Can. J. Chem., 1973, 51, 2507. [all data]

El-Shall, Olafsdottir, et al., 1991
El-Shall, M.S.; Olafsdottir, S.; Meot-ner (Mautner), M.; Sieck, L.W., Energy effects on cluster ion distributions: Beam expansion and thermochemical studies on mixed clusters of methanol and acetonitrile, Chem. Phys. Lett., 1991, 185, 3-4, 193, https://doi.org/10.1016/S0009-2614(91)85046-Y . [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]


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