Acetonitrile

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Gas phase thermochemistry data

Go To: Top, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

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

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

Quantity Value Units Method Reference Comment
ΔfH°gas74.04 ± 0.37kJ/molCcrAn and Mansson, 1983 
ΔfH°gas65.86kJ/molCcrHall and Baldt, 1971 

Phase change data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

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

Data compiled 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., 1965Crystal 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
ΔvapH°33.4kJ/molN/AMajer and Svoboda, 1985 
ΔvapH°33.kJ/molEBAntosik, Galka, et al., 2004Based on data from 302. to 353. K.; AC
ΔvapH°33.45 ± 0.21kJ/molEAn and Mansson, 1983ALS
ΔvapH°33.kJ/molN/AAn and Mansson, 1983AC
ΔvapH°32.94 ± 0.06kJ/molVHoward and Wadso, 1970ALS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
33.225298.15N/APutnam, McEachern, et al., 1965, 2P = 11.83 kPA; DH
29.75354.7N/AMajer and Svoboda, 1985 
33.3329.A,EBStephenson and Malanowski, 1987Based on data from 314. to 355. K. See also Meyer, Renner, et al., 1971.; AC
33.8303.N/ADojcansky and Heinrich, 1974Based on data from 288. to 362. K.; AC
34.8315.BGBaldt and Hall, 1971Based on data from 299. to 343. K.; AC
34.58.24VHall and Baldt, 1971ALS
34.2288.N/AKushchenko and Mishchenko, 1968Based on data from 273. to 323. K.; AC
33.9290.N/APutnam, McEachern, et al., 1965, 3Based on data from 280. to 300. K.; AC

Entropy of vaporization

ΔvapS (J/mol*K) Temperature (K) Reference Comment
111.44298.15Putnam, McEachern, et al., 1965, 2P; DH

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
288.3 to 362.34.278731355.374-37.853Dojcansky and Heinrich, 1974, 2Coefficents calculated by NIST from author's data.
280.41 to 300.535.932962345.82943.815Putnam, McEachern, et al., 1965, 2Coefficents 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., 1965, 2DH
8.167229.32crystaline, IliquidPutnam, McEachern, et al., 1965, 2DH
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., 1965, 2DH
35.61229.32crystaline, IliquidPutnam, McEachern, et al., 1965, 2DH
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, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

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

Data compiled 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
ΔrH°61. ± 10.kJ/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°65.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°65.7J/mol*KPHPMSYamabe, Furumiya, et al., 1986gas phase; M
ΔrS°59.8J/mol*KPHPMSSieck, 1985gas phase; M
ΔrS°59.8J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
ΔrS°89.5J/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
ΔrG°42.68 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B
ΔrG°38. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°37. ± 11.kJ/molTDAsYamabe, Furumiya, et al., 1986gas phase; B
ΔrG°42.26 ± 0.84kJ/molTDAsSieck, 1985gas phase; B
ΔrG°38. ± 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
ΔrH°59.8 ± 4.2kJ/molTDAsLi, Ross, et al., 1996gas phase; B
ΔrH°50.6 ± 1.7kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°54.0 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°54.0 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
ΔrH°54.0kJ/molHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°51.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°69.0J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°36.4 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B
ΔrG°37. ± 8.4kJ/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B
ΔrG°38.5 ± 2.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°33. ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

Iodide + Acetonitrile = (Iodide • Acetonitrile)

By formula: I- + C2H3N = (I- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°49.8 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
ΔrH°46.4 ± 1.7kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°46.4 ± 4.6kJ/molLPESDessent, Bailey, et al., 1995gas phase; B
ΔrH°46.02 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°50.kJ/molPHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°57.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°76.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°27. ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B
ΔrG°28. ± 8.4kJ/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B
ΔrG°28.9 ± 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
ΔrH°57.7 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
ΔrH°69. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
ΔrH°65.69kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°90.8J/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
ΔrS°59.4J/mol*KPHPMSMeot-ner, 1988gas phase; M
ΔrS°102.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
ΔrG°40. ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B
ΔrG°38. ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M
ΔrG°38.5kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

C2H2N- + Hydrogen cation = Acetonitrile

By formula: C2H2N- + H+ = C2H3N

Quantity Value Units Method Reference Comment
ΔrH°1560. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrH°1544. ± 19.kJ/molCIDTGraul and Squires, 1990gas phase; B
ΔrH°1562. ± 11.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
ΔrH°1568. ± 8.4kJ/molD-EAZimmerman and Brauman, 1977gas phase; B
ΔrH°1534. ± 19.kJ/molEIAEHeni and Illenberger, 1986gas phase; From MeCN; B
Quantity Value Units Method Reference Comment
ΔrG°1528. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrG°1530. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B
ΔrG°1536. ± 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
ΔrH°43.51 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°46.4 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°46.4 ± 1.7kJ/molN/ADessent, Bailey, et al., 1995gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B
ΔrH°43.93kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°77.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°87.0J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°20.5 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°18.0kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

C2H4N+ + Acetonitrile = (C2H4N+ • Acetonitrile)

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

Quantity Value Units Method Reference Comment
ΔrH°130. ± 9.6kJ/molCIDHonma, Sunderlin, et al., 1993gas phase; guided ion beam CID; M
ΔrH°121.kJ/molPHPMSAllison, Cramer, et al., 1991gas phase; M
ΔrH°125.kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
ΔrH°125.kJ/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
ΔrH°126.kJ/molPHPMSMeot-Ner (Mautner), 1978gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°114.J/mol*KPHPMSAllison, Cramer, et al., 1991gas phase; M
ΔrS°104.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
ΔrS°103.J/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
ΔrS°120.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
ΔrH°103. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M
ΔrH°66.9 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°56.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°74. ± 14.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B
ΔrG°50.2 ± 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
ΔrH°45.6 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°37.7 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°25.9kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°111.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°45.2J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°12. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°12.6kJ/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
ΔrH°36.4 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°35.6 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°23.0kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°82.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°45.6J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°12. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°9.20kJ/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
ΔrH°46.9 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°50.2 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°44.35kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°82.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°84.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°22. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°19.2kJ/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
ΔrH°52.3 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°50.2 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°51.04kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°68.2J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°79.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°32. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°27.6kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
ΔrH°38.5 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°40.6 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°38.9kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°83.3J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°92.5J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°13.4 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°11.3kJ/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
ΔrH°38.5 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°43.5 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°41.84kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°69.9J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°90.8J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°18. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°15.1kJ/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
ΔrH°49.0 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°48.1 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°49.37kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°71.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°85.4J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°28. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°24.3kJ/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
ΔrH°48.12 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°22.2kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°124.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°31.J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°10.9 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°13.0kJ/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
ΔrH°63.2 ± 4.2kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°48.95kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°93.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°74.9J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°35. ± 10.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°26.8kJ/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
ΔrH°74.1 ± 6.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°53.97kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°61.9J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°45. ± 14.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°35.6kJ/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
ΔrH°53.6 ± 2.1kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°43.51kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°82.0J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°21. ± 7.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°18.8kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

C3H9Sn+ + Acetonitrile = (C3H9Sn+ • Acetonitrile)

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

Quantity Value Units Method Reference Comment
ΔrH°157.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°131.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
ΔrH°41.kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°92.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
ΔrH°53.6 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
ΔrH°65.69kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°95.4J/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
ΔrS°56.1J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°37. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B
ΔrG°37.2kJ/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
ΔrH°38.5kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
ΔrH°12. ± 5.0kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°130.J/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°-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
ΔrH°60.2kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°92.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
ΔrH°33.kJ/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°84.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
ΔrH°47.3kJ/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°92.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
ΔrH°39.3 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°16. ± 4.6kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°128.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°0.8 ± 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
ΔrH°41.0 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°24.3 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°113.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.1 ± 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
ΔrH°32.6 ± 0.42kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°31.0 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°80.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°8.4 ± 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
ΔrH°29.7 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°44.4 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°79.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.9 ± 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
ΔrH°39.7 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°24. ± 4.2kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°122.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3.3 ± 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
ΔrH°35.6 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°24.3 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°92.9J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.5 ± 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
ΔrH°33.5 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°23. ± 4.2kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°94.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.0 ± 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
ΔrH°32.2 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°13. ± 4.6kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3. ± 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
ΔrH°35.6kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
ΔrS°120.J/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°0.42kJ/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
ΔrH°195.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
ΔrH°58.2 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
ΔrS°120.J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°17. ± 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
ΔrH°57.7 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
ΔrS°95.0J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°28. ± 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
ΔrH°53. ± 3.kJ/molCIDTValina, 2001CH3CN is fifth ligand; RCD
ΔrH°53.1kJ/molHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrS°172.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
ΔrH°55.6 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
ΔrS°97.9J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°23. ± 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
ΔrH°49.8 ± 2.5kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°103.J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°18.8 ± 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
ΔrH°39.7 ± 2.1kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°93.7J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°11.7 ± 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
ΔrH°59.4 ± 2.9kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°92.0J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°32.2 ± 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
ΔrH°40.6 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°116.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.9 ± 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
ΔrH°56.07 ± 0.42kJ/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°64.0J/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°36.8 ± 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
ΔrH°43.1kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
ΔrS°93.3J/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
ΔrH°68.62kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°72.8J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°46.86kJ/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
ΔrH°64.0kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
ΔrS°105.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
ΔrH°66.1 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°97.9J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°37. ± 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
ΔrH°57.3kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°101.J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas Chromatography, References, Notes

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

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

Spectrum

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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

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Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

View large format table.

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

Kovats' RI, polar column, isothermal

View large format table.

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

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

View large format table.

Column type Active phase I Reference Comment
CapillaryFFAP1012.Ott, Fay, et al., 199730. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min

Normal alkane RI, non-polar column, isothermal

View large format table.

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

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB456.Bramston-Cook, 201360. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryBP-1470.Health Safety Executive, 200050. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

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

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1026.Shimadzu, 201230. m/0.32 mm/0.50 μm, Helium, 4. K/min; Tstart: 40. C; Tend: 260. C
CapillaryCarbowax 20M1002.de la Fuente, Martinez-Castro, et al., 200550. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min, 190. C @ 30. min
CapillaryDB-Wax1026.Shimadzu Corporation, 200330. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 40. C; Tend: 260. C
CapillaryCarbowax 20M1030.Soria, Martinez-Castro, et al., 200350. m/0.25 mm/0.25 μm, He, 45. C @ 2. min, 4. K/min, 190. C @ 50. min
CapillaryDB-Wax1003.Umano, Hagi, et al., 1995He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySOLGel-Wax988.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
CapillarySupelcowax-101013.Soria, Martinez-Castro, et al., 200950. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)
CapillarySupelcowax 101013.Soria, Martinez-Castro, et al., 200850. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)
CapillaryPolyethylene Glycol1002.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1011.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1045.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M1010.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, 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
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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]

Putnam, McEachern, et al., 1965
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
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Antosik, Galka, et al., 2004
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Howard and Wadso, 1970
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Putnam, McEachern, et al., 1965, 2
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]

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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
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Yamdagni and Kebarle, 1972
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Meot-ner, 1988
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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]

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Cumming and Kebarle, 1978
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Zimmerman and Brauman, 1977
Zimmerman, A.H.; Brauman, J.I., Electron photodetachment from negative ions of C2v symmetry. Electron affinities of allyl and cyanomethyl radicals, J. Am. Chem. Soc., 1977, 99, 3565. [all data]

Heni and Illenberger, 1986
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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]

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Goebel, 1982
Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5 . [all data]

Brown, Chapman, et al., 1968
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Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflüssigkeiten, J. Chromatogr., 1966, 22, 6-22, https://doi.org/10.1016/S0021-9673(01)97064-5 . [all data]

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Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Ott, Fay, et al., 1997
Ott, A.; Fay, L.B.; Chaintreau, A., Determination and origin of the aroma impact compounds of yogurt flavor, J. Agric. Food Chem., 1997, 45, 3, 850-858, https://doi.org/10.1021/jf960508e . [all data]

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Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 1971, 21/46, 9, 459-463. [all data]

Anderson, 1968
Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 1968, 40, 527, 549-557. [all data]

Bramston-Cook, 2013
Bramston-Cook, R., Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]

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Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]

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Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

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Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 1995, 50, 10, 937-944. [all data]

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Notes

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