- InChI
- InChI=1S/C10H15NO4S/c1-3-14-9(12)6-5-8(11-7-16)10(13)15-4-2/h8H,3-6H2,1-2H3
- InChI Key
- BEIMBFWLTYKYLU-UHFFFAOYSA-N
- Formula
- C10H15NO4S
- SMILES
- CCOC(=O)CCC(N=C=S)C(=O)OCC
- Molecular Weight1
- 245.29
- CAS
- 58560-28-4
- Other Names
-
- 2-Isothiocyanato-pentanedioic acid diethyl ester
- Glutaric acid, 2-isothiocyanato-, diethyl 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 | 0.6014 | Relay (... Calculated Property | |
| ΔfG° | -298.16 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -610.95 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 75.07 | kJ/mol | Relay (... Calculated Property |
| IE | 8.89 | eV | Relay (... Calculated Property |
| log10WS | -2.12 | Relay (... Calculated Property | |
| logPoct/wat | 1.364 | Crippen Calculated Property | |
| McVol | 184.370 | ml/mol | McGowan Calculated Property |
| Pc | 2365.67 | kPa | Joback Calculated Property |
| Inp | [1659.60; 1659.60] |
|
|
| Inp | 1659.60 | NIST | |
| Inp | 1659.60 | NIST | |
| Tboil | 543.19 | K | Relay (... Calculated Property |
| Tc | 739.26 | K | Relay (... Calculated Property |
| Tfus | 286.29 | K | Relay (... Calculated Property |
| Vc | 0.652 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Diethyl 2-isothiocyanatoglutarate.
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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