Acetonitrile

• Formula: C₂H₃N
• Molecular weight: 41.0519
• IUPAC Standard InChI: InChI=1S/C2H3N/c1-2-3/h1H3 Copy

  
• IUPAC Standard InChIKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N Copy
• CAS Registry Number: 75-05-8
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: Cyanomethane; Ethanenitrile; Ethyl nitrile; Methane, cyano-; Methanecarbonitrile; Methyl cyanide; CH3CN; Acetonitril; Cyanure de methyl; USAF EK-488; Methylkyanid; NA 1648; NCI-C60822; Rcra waste number U003; UN 1648; Ethanonitrile
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Reaction thermochemistry data (reactions 1 to 50)
  • Henry's Law data
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Other data available:
  • Phase change data
  • Reaction thermochemistry data: reactions 51 to 100, reactions 101 to 150, reactions 151 to 188
  • Gas phase ion energetics data
  • Ion clustering data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • Gas Chromatography
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
  • X-ray Photoelectron Spectroscopy Database, version 5.0
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Gas phase thermochemistry data

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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

Condensed phase thermochemistry data

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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

Constant pressure heat capacity of liquid

Reaction thermochemistry data

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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

 +  = ( • )

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

 +  = ( • )

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

 +  = ( • )

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

CN^- +  = (CN^- • )

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

C₂H₂N^- +  =

By formula: C₂H₂N^- + H⁺ = C₂H₃N

( • ) +  = ( • 2)

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

C₂H₄N⁺ +  = (C₂H₄N⁺ • )

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

 +  = ( • )

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

( • 3) +  = ( • 4)

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

( • 3) +  = ( • 4)

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

( • 2) +  = ( • 3)

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

( • ) +  = ( • 2)

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

( • 2) +  = ( • 3)

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

( • 2) +  = ( • 3)

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

( • ) +  = ( • 2)

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

( • 4) +  = ( • 5)

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

( • 2) +  = ( • 3)

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

( • ) +  = ( • 2)

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

( • 3) +  = ( • 4)

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

C₃H₉Sn⁺ +  = (C₃H₉Sn⁺ • )

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

Free energy of reaction

(C₂H₄N⁺ •  • 2) +  = (C₂H₄N⁺ • 2 • 2)

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

Bond type: Hydrogen bond (positive ion to hydride)

Free energy of reaction

C₂H₂N^- +  = (C₂H₂N^- • )

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

( • 7) +  = ( • 8)

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

(C₂H₄N⁺ •  • 4) +  = (C₂H₄N⁺ • 2 • 4)

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

Free energy of reaction

(CH₆N⁺ • 2) +  = (CH₆N⁺ •  • 2)

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

Free energy of reaction

C₁₁H₁₀⁺ +  = (C₁₁H₁₀⁺ • )

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

Free energy of reaction

( • 6) +  = ( • 7)

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

( • 4) +  = ( • 5)

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

( • 3) +  = ( • 4)

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

( • 4) +  = ( • 5)

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

( • 5) +  = ( • 6)

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

( • 4) +  = ( • 5)

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

( • 5) +  = ( • 6)

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

( • 6) +  = ( • 7)

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

( • 6) +  = ( • 7)

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

C₉H₉N₃O₃W (cr) = 0.5 (g) + 0.5 (cr) + 3 (g)

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

C₇H₄N₂O₂^- +  = (C₇H₄N₂O₂^- • )

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

C₇H₇NO₃^- +  = (C₇H₇NO₃^- • )

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

( • 4) +  = ( • 5)

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

C₇H₄F₃NO₂^- +  = (C₇H₄F₃NO₂^- • )

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

( • 2) +  = ( • 3)

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

( • 3) +  = ( • 4)

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

( • ) +  = ( • 2)

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

( • 5) +  = ( • 6)

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

 +  = ( • )

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

(C₂H₄N⁺ • 2 • ) +  = (C₂H₄N⁺ • 3 • )

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

Bond type: Hydrogen bond (positive ion to hydride)

 +  = ( • )

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

(C₂H₄N⁺ •  • ) +  = (C₂H₄N⁺ • 2 • )

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

Bond type: Hydrogen bond (positive ion to hydride)

 +  = ( • )

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

(C₂H₄N⁺ •  • ) +  = (C₂H₄N⁺ • 2 • )

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

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

Henry's Law data

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

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

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

Vibrational and/or electronic energy levels

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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_3ν     Symmetry Number σ = 3

Source: Shimanouchi, 1972

Notes

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, 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
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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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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]

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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]

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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]

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Larson and McMahon, 1984, 2
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Markovich, Perera, et al., 1996
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Caldwell, Masucci, et al., 1989
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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]

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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]

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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]

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Stone and Splinter, 1984
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Meot-ner, 1988, 2
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Meot-Ner (Mautner) and Sieck, 1985
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Adedeji, Connor, et al., 1978
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Chowdhury, Grimsrud, et al., 1987
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Chowdhury, 1987
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Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Vibrational and/or electronic energy levels, References

• Symbols used in this document:
  

  Cp,liquid	Constant pressure heat capacity of liquid
  S°liquid	Entropy of liquid at standard conditions
  T	Temperature
  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  ΔcH°liquid	Enthalpy of combustion of liquid at standard conditions
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔfH°liquid	Enthalpy of formation of liquid at standard conditions
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔrS°	Entropy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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