- InChI
- InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
- InChI Key
- YEZHGQZHWKJPCM-UHFFFAOYSA-N
- Formula
- C9H17NS
- SMILES
- CCCCCCCCN=C=S
- Molecular Weight1
- 171.30
- CAS
- 4430-45-9
- Other Names
-
- Isothiocyanic acid, octyl ester
- n-Octyl isothiocyanate
- Octyl isothiocyanate
- 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 | 0.4980 | Relay (... Calculated Property | |
| ΔfG° | 190.19 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -28.30 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 60.15 | kJ/mol | Relay (... Calculated Property |
| IE | 8.90 | eV | Relay (... Calculated Property |
| log10WS | -4.88 | Relay (... Calculated Property | |
| logPoct/wat | 3.450 | Crippen Calculated Property | |
| McVol | 155.400 | ml/mol | McGowan Calculated Property |
| Pc | 2356.49 | kPa | Joback Calculated Property |
| Inp | [1354.00; 1367.60] |
|
|
| Inp | 1367.60 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1367.60 | NIST | |
| I | [1764.00; 1764.00] |
|
|
| I | 1764.00 | NIST | |
| I | 1764.00 | NIST | |
| Tboil | 499.40 | K | Relay (... Calculated Property |
| Tc | 695.17 | K | Relay (... Calculated Property |
| Tfus | 264.50 | K | Relay (... Calculated Property |
| Vc | 0.577 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Octane, 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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