Methyl isocyanide
- Formula: C2H3N
- Molecular weight: 41.0519
- IUPAC Standard InChI: InChI=1S/C2H3N/c1-3-2/h1H3
- IUPAC Standard InChIKey: ZRKSVHFXTRFQFL-UHFFFAOYSA-N
- CAS Registry Number: 593-75-9
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Methane, isocyano-; Isocyanomethane; Methyl isonitrile; CH3NC
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Gas phase thermochemistry data
Go To: Top, Vibrational and/or electronic energy levels, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 163.5 ± 7.2 | kJ/mol | Cm | Baghal-Vayjooee, Collister, et al., 1977 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 172.9 ± 1.0 kJ/mol; Heat of isomerization; ALS |
| ΔfH°gas | 142.8 | kJ/mol | N/A | Lemoult, 1906 | Value computed using ΔfHliquid° value of 112.0 kj/mol from Lemoult, 1906 and ΔvapH° value of 30.8 kj/mol from Baghal-Vayjooee, Collister, et al., 1977.; DRB |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase 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: 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 | 2966 | B | 2965.8 M | gas | 2951 S | liq. | ||
| a1 | 2 | NC str | 2166 | B | 2166.0 M | gas | 2161 S | liq. | ||
| a1 | 3 | CH3 s-deform | 1429 | D | 1429 | gas | 1414 M | liq. | ||
| a1 | 4 | CN str | 945 | B | 944.6 M | gas | 928 M | liq. | ||
| e | 5 | CH3 d-str | 3014 | B | 3014.3 S | gas | 3002 W | liq. | ||
| e | 6 | CH3 d-deform | 1467 | B | 1466.9 S | gas | 1456 W | liq. | ||
| e | 7 | CH3 rock | 1129 | B | 1129.3 S | gas | ||||
| e | 8 | CNC bend | 263 | C | 263 W | gas | 290 S | liq. | ||
Source: Shimanouchi, 1972
Notes
| S | Strong |
| M | Medium |
| W | Weak |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1010. | Duque, Bonilla, et al., 2001 | 30. m/0.25 mm/0.25 μm, Helium, 4. K/min, 220. C @ 30. min; Tstart: 25. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SOLGel-Wax | 1002. | Johanningsmeier and McFeeters, 2011 | 30. 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) |
References
Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Baghal-Vayjooee, Collister, et al., 1977
Baghal-Vayjooee, M.H.; Collister, J.L.; Pritchard, H.O.,
The enthalpy of isomerisation of methyl isocyanide,
Can. J. Chem., 1977, 55, 2634-2636. [all data]
Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P.,
Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]
Lemoult, 1906
Lemoult, P.,
Carbylamines et nitriles.,
Compt. Rend., 1906, 143, 902-904. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Duque, Bonilla, et al., 2001
Duque, C.; Bonilla, A.; Bautista, E.; Zea, S.,
Exudation of low molecular wight compounds (thiobismethane, methyl isocyanide, amd methyl isothiocyanate) as a possible chemical defense mechanism in the marine sponge Ircinia felix,
Biochem. Systematics Ecol., 2001, 29, 5, 459-467, https://doi.org/10.1016/S0305-1978(00)00081-8
. [all data]
Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F.,
Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS),
J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, Gas Chromatography, References
- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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