Acetonitrile

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Condensed phase thermochemistry data

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, 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
Δfliquid9.694 ± 0.096kcal/molCcrAn and Mansson, 1983ALS
Δfliquid7.50kcal/molCcrHall and Baldt, 1971ALS
Quantity Value Units Method Reference Comment
Δcliquid-300.270 ± 0.072kcal/molCcrAn and Mansson, 1983ALS
Δcliquid-298.1 ± 1.7kcal/molCcrHall and Baldt, 1971ALS
Δcliquid-304.kcal/molCcbLemoult and Jungfleisch, 1909ALS
Quantity Value Units Method Reference Comment
liquid35.760cal/mol*KN/APutnam, McEachern, et al., 1965DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
21.91298.15Kolker, Kulikov, et al., 1992T = 283 to 323 K.; DH
18.5298.15Mirzaliev, Shakhuradov, et al., 1987T = 253 to 353 K. Unsmoothed experimental datum given as 1.863 kJ/kg*K at 293 K. Cp(liq) = 1.2838 + 0.0004369T/K + 5.3125x10-6T2/K2 kJ/kg*K (253 to 353 K).; DH
19.6303.15Guseinov and Mirzaliev, 1984T = 303 to 343 K. p = 0.1 MPa. Unsmoothed experimental datum given as 1.9930 kJ/kg*K.; DH
21.9298.15de Visser and Somsen, 1979DH
21.9298.15de Visser and Somsen, 1979DH
21.9298.15De Visser, Heuvelsland, et al., 1978DH
19.7297.Hall and Baldt, 1971DH
21.86298.15Putnam, McEachern, et al., 1965T = 20 to 300 K.; DH

Reaction thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, 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
Δr15. ± 2.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Δr15.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr15.7cal/mol*KPHPMSYamabe, Furumiya, et al., 1986gas phase; M
Δr14.3cal/mol*KPHPMSSieck, 1985gas phase; M
Δr14.3cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Δr21.4cal/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Δr10.20 ± 0.20kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Δr9.2 ± 2.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr8.9 ± 2.6kcal/molTDAsYamabe, Furumiya, et al., 1986gas phase; B
Δr10.10 ± 0.20kcal/molTDAsSieck, 1985gas phase; B
Δr9.2 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

Bromine anion + Acetonitrile = (Bromine anion • Acetonitrile)

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

Quantity Value Units Method Reference Comment
Δr14.3 ± 1.0kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Δr12.10 ± 0.40kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr12.90 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr12.9 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Δr12.9kcal/molHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr12.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr16.5cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr8.70 ± 0.20kcal/molTDAsLi, Ross, et al., 1996gas phase; B
Δr8.8 ± 2.0kcal/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B
Δr9.20 ± 0.70kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr8.0 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

Iodide + Acetonitrile = (Iodide • Acetonitrile)

By formula: I- + C2H3N = (I- • C2H3N)

Quantity Value Units Method Reference Comment
Δr11.9 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Δr11.10 ± 0.40kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr11.1 ± 1.1kcal/molLPESDessent, Bailey, et al., 1995gas phase; B
Δr11.00 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr12.kcal/molPHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
Δr13.8cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr18.2cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr6.4 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B
Δr6.6 ± 2.0kcal/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B
Δr6.90 ± 0.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

CN- + Acetonitrile = (CN- • Acetonitrile)

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

Quantity Value Units Method Reference Comment
Δr13.8 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Δr16.4 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Δr15.70kcal/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr21.7cal/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
Δr14.2cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Δr24.3cal/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Δr9.5 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B
Δr9.1 ± 2.3kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Δr9.20kcal/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

C2H2N- + Hydrogen cation = Acetonitrile

By formula: C2H2N- + H+ = C2H3N

Quantity Value Units Method Reference Comment
Δr372.9 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr369.0 ± 4.5kcal/molCIDTGraul and Squires, 1990gas phase; B
Δr373.3 ± 2.6kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Δr374.8 ± 2.0kcal/molD-EAZimmerman and Brauman, 1977gas phase; B
Δr366.6 ± 4.6kcal/molEIAEHeni and Illenberger, 1986gas phase; From MeCN; B
Quantity Value Units Method Reference Comment
Δr365.2 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr365.6 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B
Δr367.2 ± 2.1kcal/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
Δr10.40 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr11.10 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr11.10 ± 0.40kcal/molN/ADessent, Bailey, et al., 1995gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B
Δr10.50kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr18.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr20.8cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr4.90 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr4.30kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

C2H4N+ + Acetonitrile = (C2H4N+ • Acetonitrile)

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

Quantity Value Units Method Reference Comment
Δr31.1 ± 2.3kcal/molCIDHonma, Sunderlin, et al., 1993gas phase; guided ion beam CID; M
Δr28.9kcal/molPHPMSAllison, Cramer, et al., 1991gas phase; M
Δr29.8kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Δr29.8kcal/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Δr30.2kcal/molPHPMSMeot-Ner (Mautner), 1978gas phase; M
Quantity Value Units Method Reference Comment
Δr27.2cal/mol*KPHPMSAllison, Cramer, et al., 1991gas phase; M
Δr24.8cal/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Δr24.7cal/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
Δr29.cal/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
Δr24.5 ± 2.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M
Δr16.0 ± 2.0kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr13.4cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr17.6 ± 3.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B
Δr12.0 ± 2.0kcal/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
Δr10.90 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr9.00 ± 0.80kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr6.20kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr26.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr10.8cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr2.9 ± 1.2kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr3.00kcal/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
Δr8.70 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr8.50 ± 0.80kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr5.50kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr19.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr10.9cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr2.8 ± 1.2kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr2.20kcal/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
Δr11.20 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr12.00 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr10.60kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr19.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr20.1cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr5.3 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr4.60kcal/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
Δr12.50 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr12.00 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr12.20kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr16.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr18.9cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr7.6 ± 1.2kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr6.60kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

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

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

Quantity Value Units Method Reference Comment
Δr9.20 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr9.70 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr9.30kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr19.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr22.1cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr3.20 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr2.70kcal/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
Δr9.20 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr10.40 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr10.00kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr16.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr21.7cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr4.2 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr3.60kcal/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
Δr11.70 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr11.50 ± 0.70kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Δr11.80kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr17.0cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr20.4cal/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr6.6 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr5.80kcal/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
Δr11.50 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr5.30kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr29.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr7.4cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr2.60 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr3.10kcal/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
Δr15.1 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr11.70kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr17.9cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr8.4 ± 2.5kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr6.40kcal/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
Δr17.7 ± 1.5kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr12.90kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr14.8cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr10.8 ± 3.4kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr8.50kcal/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
Δr12.80 ± 0.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr10.40kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
Δr26.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Δr19.6cal/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
Δr4.9 ± 1.9kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Δr4.50kcal/molTDAsYamdagni and Kebarle, 1972gas phase; B

C3H9Sn+ + Acetonitrile = (C3H9Sn+ • Acetonitrile)

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

Quantity Value Units Method Reference Comment
Δr37.5kcal/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr31.4cal/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

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

(C2H4N+ • 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
Δr9.7kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr22.cal/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

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

C2H2N- + Acetonitrile = (C2H2N- • Acetonitrile)

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

Quantity Value Units Method Reference Comment
Δr12.8 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Δr15.70kcal/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.8cal/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
Δr13.4cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr8.8 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B
Δr8.90kcal/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
Δr9.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Δr2.8 ± 1.2kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr32.cal/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr-0.40kcal/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
Δr14.4kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr22.cal/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

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

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

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

Quantity Value Units Method Reference Comment
Δr7.8kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr20.cal/mol*KN/AMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

C11H10+ + Acetonitrile = (C11H10+ • Acetonitrile)

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

Quantity Value Units Method Reference Comment
Δr11.3kcal/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr22.cal/mol*KN/AEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

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

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

Quantity Value Units Method Reference Comment
Δr9.40 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr3.9 ± 1.1kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr30.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr0.2 ± 1.4kcal/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
Δr9.80 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr5.80 ± 0.90kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr27.1cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr1.70 ± 0.80kcal/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
Δr7.80 ± 0.10kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr7.40 ± 0.80kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr19.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr2.00 ± 0.40kcal/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
Δr7.10 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr10.60 ± 0.90kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr18.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr1.4 ± 1.4kcal/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
Δr9.50 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr5.8 ± 1.0kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr29.1cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr0.80 ± 0.80kcal/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
Δr8.50 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr5.80 ± 0.90kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr22.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr1.8 ± 1.3kcal/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
Δr8.00 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr5.5 ± 1.0kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr22.5cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr1.20 ± 0.90kcal/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
Δr7.70 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Δr3.0 ± 1.1kcal/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
Δr22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr0.8 ± 1.3kcal/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
Δr8.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
Δr28.cal/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr0.10kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B

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

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

Quantity Value Units Method Reference Comment
Δr46.6kcal/molTD-HFCAdedeji, Connor, et al., 1978The value for the reaction enthalpy corresponds to the thermal decomposition experiments and leads to -99.2 kcal/mol for the enthalpy of formation of W(CO)3(MeCN)3(cr). The value -405.0±12.0 was recommended by the authors Adedeji, Connor, et al., 1978; MS

C7H4N2O2- + Acetonitrile = (C7H4N2O2- • Acetonitrile)

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

Quantity Value Units Method Reference Comment
Δr13.9 ± 2.0kcal/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Δr28.6cal/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr4.1 ± 2.0kcal/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
Δr13.8 ± 2.0kcal/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Δr22.7cal/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr6.6 ± 2.0kcal/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
Δr12.6 ± 0.8kcal/molCIDTValina, 2001CH3CN is fifth ligand; RCD
Δr12.7kcal/molHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Δr41.2cal/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
Δr13.3 ± 2.0kcal/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
Δr23.4cal/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr5.4 ± 2.0kcal/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
Δr11.90 ± 0.60kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr24.7cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr4.50 ± 0.20kcal/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
Δr9.50 ± 0.50kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.4cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr2.80 ± 0.10kcal/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
Δr14.20 ± 0.70kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr22.0cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr7.70 ± 0.40kcal/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
Δr9.70 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Δr27.8cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Δr1.40 ± 0.90kcal/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
Δr13.40 ± 0.10kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr15.3cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr8.80 ± 0.20kcal/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
Δr10.3kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
Δr22.3cal/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
Δr16.40kcal/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
Δr17.4cal/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
Δr11.20kcal/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
Δr15.3kcal/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
Δr25.2cal/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
Δr15.8 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Δr23.4cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Δr8.8 ± 1.0kcal/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
Δr13.7kcal/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Δr24.1cal/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M

Gas phase ion energetics data

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, References, Notes

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

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C2H3N+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)12.20 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)186.2kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity179.kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

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

Proton affinity at 298K

Proton affinity (kcal/mol) Reference Comment
188.2 ± 1.4Williams, Denault, et al., 2001T = T(eff) = 498-797 KK; propionitrile, butyronitrile, valeronitrile reference compounds; MM

Ionization energy determinations

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

Appearance energy determinations

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

De-protonation reactions

C2H2N- + Hydrogen cation = Acetonitrile

By formula: C2H2N- + H+ = C2H3N

Quantity Value Units Method Reference Comment
Δr372.9 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr369.0 ± 4.5kcal/molCIDTGraul and Squires, 1990gas phase; B
Δr373.3 ± 2.6kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Δr374.8 ± 2.0kcal/molD-EAZimmerman and Brauman, 1977gas phase; B
Δr366.6 ± 4.6kcal/molEIAEHeni and Illenberger, 1986gas phase; From MeCN; B
Quantity Value Units Method Reference Comment
Δr365.2 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr365.6 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B
Δr367.2 ± 2.1kcal/molH-TSZimmerman and Brauman, 1977gas phase; B

References

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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]

Hiraoka, Mizuse, et al., 1988
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Notes

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