- InChI
- InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
- InChI Key
- KKASGUHLXWAKEZ-UHFFFAOYSA-N
- Formula
- C4H7NS
- SMILES
- CCCN=C=S
- Molecular Weight1
- 101.17
- CAS
- 628-30-8
- Other Names
-
- Isothiocyanic acid, propyl ester
- n-Propyl isothiocyanate
- Propyl isothiocyanate
- Isothiocyanic acid n-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.
- 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 | 0.2607 | Relay (... Calculated Property | |
| ΔfG° | 156.81 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 90.08 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 38.00 | kJ/mol | Relay (... Calculated Property |
| IE | 9.06 | eV | Relay (... Calculated Property |
| log10WS | -2.24 | Relay (... Calculated Property | |
| logPoct/wat | 1.499 | Crippen Calculated Property | |
| McVol | 84.950 | ml/mol | McGowan Calculated Property |
| Pc | 4005.77 | kPa | Joback Calculated Property |
| Inp | [880.90; 880.90] |
|
|
| Inp | 880.90 | NIST | |
| Inp | 880.90 | NIST | |
| Tboil | 403.72 | K | Relay (... Calculated Property |
| Tc | 595.48 | K | Relay (... Calculated Property |
| Tfus | 207.76 | K | Relay (... Calculated Property |
| Vc | 0.306 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Propane, 1-isothiocyanato-.
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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