- InChI
- InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
- InChI Key
- LDKSCZJUIURGMW-UHFFFAOYSA-N
- Formula
- C5H9NS2
- SMILES
- CSCCCN=C=S
- Molecular Weight1
- 147.26
- CAS
- 505-79-3
- Other Names
-
- 3-Methylthiopropyl isothiocyanate
- Isothiocyanic acid, 3-(methylthio)propyl ester
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3395 | Relay (... Calculated Property | |
| ΔfG° | 169.45 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 90.81 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 58.52 | kJ/mol | Relay (... Calculated Property |
| IE | 8.67 | eV | Relay (... Calculated Property |
| log10WS | -1.87 | Relay (... Calculated Property | |
| logPoct/wat | 1.842 | Crippen Calculated Property | |
| McVol | 115.390 | ml/mol | McGowan Calculated Property |
| Pc | 3633.35 | kPa | Joback Calculated Property |
| Inp | [1260.00; 1317.00] |
|
|
| Inp | 1260.00 | NIST | |
| Inp | 1317.00 | NIST | |
| Inp | 1316.10 | NIST | |
| Inp | 1287.00 | NIST | |
| Inp | 1291.00 | NIST | |
| Inp | 1260.00 | NIST | |
| Inp | 1316.10 | NIST | |
| I | [1970.00; 1979.00] |
|
|
| I | 1979.00 | NIST | |
| I | 1970.00 | NIST | |
| Tboil | 500.30 | K | Relay (... Calculated Property |
| Tc | 723.11 | K | Relay (... Calculated Property |
| Tfus | 238.58 | K | Relay (... Calculated Property |
| Vc | 0.388 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Propane, 1-isothiocyanato-3-(methylthio)-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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