(Methylthio)-acetonitrile
- Formula: C3H5NS
- Molecular weight: 87.143
- IUPAC Standard InChI: InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3
- IUPAC Standard InChIKey: ZRIGDBVSVFSVLL-UHFFFAOYSA-N
- CAS Registry Number: 35120-10-6
- 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: Acetonitrile, (methylthio)-; CH3SCH2CN
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Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 784.8 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 754.1 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
De-protonation reactions
C3H4NS- + =
By formula: C3H4NS- + H+ = C3H5NS
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1496. ± 10. | kJ/mol | G+TS | Born, Ingemann, et al., 1996 | gas phase; Acidity >CF3CH2OH, comparable to MeNO2; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1464. ± 8.4 | kJ/mol | IMRB | Born, Ingemann, et al., 1996 | gas phase; Acidity >CF3CH2OH, comparable to MeNO2; B |
References
Go To: Top, 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.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Born, Ingemann, et al., 1996
Born, M.; Ingemann, S.; Nibbering, N.M.M.,
Experimental Determination of the Enthalpies of Formation of Formyl Cyanide and Thioformyl Cyanide in the Gas Phase,
J. Phys. Chem., 1996, 100, 44, 17662, https://doi.org/10.1021/jp9609141
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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