Acetonitrile
- Formula: C2H3N
- Molecular weight: 41.0519
- IUPAC Standard InChI: InChI=1S/C2H3N/c1-2-3/h1H3
- IUPAC Standard InChIKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
- 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
View 3d structure (requires JavaScript / HTML 5) - 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
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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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 17.70 ± 0.088 | kcal/mol | Ccr | An and Mansson, 1983 | |
| ΔfH°gas | 15.74 | kcal/mol | Ccr | Hall and Baldt, 1971 |
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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | 9.694 ± 0.096 | kcal/mol | Ccr | An and Mansson, 1983 | ALS |
| ΔfH°liquid | 7.50 | kcal/mol | Ccr | Hall and Baldt, 1971 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -300.270 ± 0.072 | kcal/mol | Ccr | An and Mansson, 1983 | ALS |
| ΔcH°liquid | -298.1 ± 1.7 | kcal/mol | Ccr | Hall and Baldt, 1971 | ALS |
| ΔcH°liquid | -304. | kcal/mol | Ccb | Lemoult and Jungfleisch, 1909 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 35.760 | cal/mol*K | N/A | Putnam, McEachern, et al., 1965 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 21.91 | 298.15 | Kolker, Kulikov, et al., 1992 | T = 283 to 323 K.; DH |
| 18.5 | 298.15 | Mirzaliev, Shakhuradov, et al., 1987 | T = 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 |
| 19.6 | 303.15 | Guseinov and Mirzaliev, 1984 | T = 303 to 343 K. p = 0.1 MPa. Unsmoothed experimental datum given as 1.9930 kJ/kg*K.; DH |
| 21.9 | 298.15 | de Visser and Somsen, 1979 | DH |
| 21.9 | 298.15 | de Visser and Somsen, 1979 | DH |
| 21.9 | 298.15 | De Visser, Heuvelsland, et al., 1978 | DH |
| 19.7 | 297. | Hall and Baldt, 1971 | DH |
| 21.86 | 298.15 | Putnam, McEachern, et al., 1965 | T = 20 to 300 K.; DH |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- GAS (80 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm-1 resolution
- LIQUID (NEAT); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty
- gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution
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: C3ν Symmetry Number σ = 3
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a1 | 1 | CH3 s-str | 2954 | A | 2954.1 M | gas | 2942 VS | liq. | ||
| a1 | 2 | CN str | 2267 | A | 2266.5 M | gas | 2249 S | liq. | ||
| a1 | 3 | CH3 s-deform | 1385 | C | 1376 M | liq. | OC(ν3+ν4) | |||
| a1 | 4 | CC str | 920 | A | 920.2 S | gas | 918 S | liq. | ||
| e | 5 | CH3 d-str | 3009 | A | 3009.2 S | gas | 2999 S | liq. | ||
| e | 6 | CH3 d-deform | 1448 | D | 1447.9 S | gas | 1440 M b | liq. | FR(ν7+ν8) | |
| e | 7 | CH3 rock | 1041 | A | 1040.8 M | gas | ||||
| e | 8 | CCN bend | 362 | B | 362 S | gas | 380 S | liq. | ||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| b | Broad |
| FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
| OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
| A | 0~1 cm-1 uncertainty |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
An and Mansson, 1983
An, X.; Mansson, M.,
Enthalpies of combustion and formation of acetontrile,
J. Chem. Thermodyn., 1983, 15, 287-293. [all data]
Hall and Baldt, 1971
Hall, H.K., Jr.; Baldt, J.H.,
Thermochemistry of strained-ring bridgehead nitriles and esters,
J. Am. Chem. Soc., 1971, 93, 140-145. [all data]
Lemoult and Jungfleisch, 1909
Lemoult, M.P.; Jungfleisch, M.E.,
Thermochimie. - Comparaisons entre les nitriles et les carbylamines,
Compt. Rend., 1909, 148, 1602-1604. [all data]
Putnam, McEachern, et al., 1965
Putnam, W.E.; McEachern, D.M., Jr.; Kilpatrick, J.E.,
Entropy and related thermodynamic properties of acetonitrile (methyl cyanide),
J. Chem. Phys., 1965, 42, 749-755. [all data]
Kolker, Kulikov, et al., 1992
Kolker, A.M.; Kulikov, M.V.; Krestov, Al.G.,
Volumes and heat capacities of binary non-aqueous mixtures. Part 2. The systems acetonitrile-N,N-dimethylformamide and acetonitrile-hexamethylphosphoric triamide,
Thermochim. Acta, 1992, 211, 73-84. [all data]
Mirzaliev, Shakhuradov, et al., 1987
Mirzaliev, A.A.; Shakhuradov, Sh.G.; Guseinov, S.O.,
Investigation of the isobaric heat capacity of nitriles at different temperatures, Izv. Vyssh. Ucheb. Zaved.,
Neft i Gaz, 1987, 30(4), 55-58. [all data]
Guseinov and Mirzaliev, 1984
Guseinov, S.O.; Mirzaliev, A.A.,
Some results of various measurements of the isobaric heat capacity by the montonic heating, Izv. Vyshch. Ucheb. Zaved.,
Neft i Gaz, 1984, (5), 42-45. [all data]
de Visser and Somsen, 1979
de Visser, C.; Somsen, G.,
Thermochemical behavior of mixtures of N,N-dimethylformamide with dimethylsulfoxide, acetonitrile, and N-methylformamide: volumes and heat capacities,
J. Solution Chem., 1979, 8, 593-600. [all data]
De Visser, Heuvelsland, et al., 1978
De Visser, C.; Heuvelsland, W.J.M.; Dunn, L.A.; Somsen, G.,
Some properties of binary aqueous liquid mixtures, J. Chem. Soc.,
Faraday Trans.1, 1978, 74, 1159-1169. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
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- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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