- InChI
- InChI=1S/C2H3NS/c1-3-2-4/h1H3
- InChI Key
- LGDSHSYDSCRFAB-UHFFFAOYSA-N
- Formula
- C2H3NS
- SMILES
- CN=C=S
- Molecular Weight1
- 73.12
- CAS
- 556-61-6
- Other Names
-
- Isothiocyanic acid, methyl ester
- Isothiocyanatomethane
- Methyl isothiocyanate
- Methyl mustard oil
- Methyl thioisocyanate
- Morton EP-161E
- Trapex
- Trapexide
- Tropex
- WN 12
- CH3NCS
- EP-161E
- Isothiocyanate de methyle
- Isotiocianato di metile
- Methylisothiocyanaat
- Methyl-isothiocyanat
- Methylisothiokyanat
- Methylsenfoel
- MIT
- Mitc
- UN 2477
- Vorlex (Nor-Am)
- Vortex
- Biomet 33
- Degussa methyl isothiocyanate
- MeNCS
- Methane isothiocyanate
- Methyl mustard
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 799.20 | kJ/mol | NIST |
| BasG | 766.70 | kJ/mol | NIST |
| ΔcH°solid | -1897.40 | kJ/mol | NIST |
| ΔfH°gas | 199.46 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | 79.60 ± 1.30 | kJ/mol | NIST |
| ΔvapH° | 37.30 | kJ/mol | NIST |
| IE | [9.13; 9.37] | eV |
|
| IE | 9.13 ± 0.15 | eV | NIST |
| IE | 9.25 ± 0.03 | eV | NIST |
| IE | 9.37 ± 0.02 | eV | NIST |
| log10WS | -0.59 | Crippen Calculated Property | |
| logPoct/wat | 0.719 | Crippen Calculated Property | |
| McVol | 56.770 | ml/mol | McGowan Calculated Property |
| Pc | 5190.64 | kPa | Joback Calculated Property |
| Inp | [689.00; 742.00] |
|
|
| Inp | 725.60 | NIST | |
| Inp | 705.00 | NIST | |
| Inp | 709.00 | NIST | |
| Inp | Outlier 742.00 | NIST | |
| Inp | 689.00 | NIST | |
| Inp | 704.00 | NIST | |
| Inp | 704.00 | NIST | |
| Inp | 705.00 | NIST | |
| I | [1228.00; 1243.00] |
|
|
| I | 1243.00 | NIST | |
| I | 1228.00 | NIST | |
| I | 1228.00 | NIST | |
| Tboil | 391.11 | K | Joback Calculated Property |
| Tc | 617.59 | K | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 31.50 | kJ/mol | 265.50 | NIST |
| ΔvapH | 37.40 | kJ/mol | 350.50 | NIST |
Similar Compounds
Find more compounds similar to Methane, isothiocyanato-.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.