- InChI
- InChI=1S/C7H11NO2S/c1-2-10-7(9)4-3-5-8-6-11/h2-5H2,1H3
- InChI Key
- FAGABVVHWPYGBK-UHFFFAOYSA-N
- Formula
- C7H11NO2S
- SMILES
- CCOC(=O)CCCN=C=S
- Molecular Weight1
- 173.23
- CAS
- 17126-65-7
- Other Names
-
- Ethyl 4-isothiocyanatobutanoate
- 4-Isothiocyanato-butyric acid ethyl ester
- Butyric acid, 4-isothiocyanato-, ethyl 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 | 0.4874 | Relay (1.0) Calculated Property | |
| ΔfG° | -99.05 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -266.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 66.59 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.99 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.433 | Crippen Calculated Property | |
| McVol | 134.660 | ml/mol | McGowan Calculated Property |
| Pc | 3012.33 | kPa | Joback Calculated Property |
| Inp | [1346.80; 1346.80] |
|
|
| Inp | 1346.80 | NIST | |
| Inp | 1346.80 | NIST | |
| Tboil | 498.59 | K | Relay (1.0) Calculated Property |
| Tc | 695.82 | K | Relay (1.0) Calculated Property |
| Tfus | 273.94 | K | Relay (1.0) Calculated Property |
| Vc | 0.481 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Ethyl 4-isothiocyanatobutyrate.
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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