- InChI
- InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
- InChI Key
- LIMQQADUEULBSO-UHFFFAOYSA-N
- Formula
- C5H9NS
- SMILES
- CCCCN=C=S
- Molecular Weight1
- 115.20
- CAS
- 592-82-5
- Other Names
-
- Isothiocyanic acid, butyl ester
- Butyl isothiocyanate
- Butyl mustard oil
- n-Butyl isothiocyanate
- Isothiocyanic acid n-butyl ester
- 1-Isothiocyanatobutane
- 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 | 0.3082 | Relay (... Calculated Property | |
| ΔfG° | 162.50 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 65.95 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 42.70 | kJ/mol | Relay (... Calculated Property |
| IE | 9.02 ± 0.05 | eV | NIST |
| log10WS | -2.75 | Relay (... Calculated Property | |
| logPoct/wat | 1.889 | Crippen Calculated Property | |
| McVol | 99.040 | ml/mol | McGowan Calculated Property |
| Pc | 3560.02 | kPa | Joback Calculated Property |
| Inp | [943.00; 979.30] |
|
|
| Inp | 979.30 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 943.00 | NIST | |
| Inp | 975.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 975.00 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 979.30 | NIST | |
| I | [1283.00; 1308.00] |
|
|
| I | 1308.00 | NIST | |
| I | 1283.00 | NIST | |
| I | 1308.00 | NIST | |
| Tboil | 424.12 | K | Relay (... Calculated Property |
| Tc | 617.24 | K | Relay (... Calculated Property |
| Tfus | 206.09 | K | Relay (... Calculated Property |
| Vc | 0.356 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Butane, 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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