- InChI
- InChI=1S/C12H22N2O4S/c1-5-17-11(15)8-19-7-10(12(16)18-6-2)13-9-14(3)4/h9-10H,5-8H2,1-4H3
- InChI Key
- KIMLQTYYXYYATQ-UHFFFAOYSA-N
- Formula
- C12H22N2O4S
- SMILES
- CCOC(=O)CSCC(N=CN(C)C)C(=O)OCC
- Molecular Weight1
- 290.38
- 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 | 0.7159 | Relay (1.0) Calculated Property | |
| ΔfG° | -239.37 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -718.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 85.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.804 | Crippen Calculated Property | |
| McVol | 226.830 | ml/mol | McGowan Calculated Property |
| Pc | 1795.46 | kPa | Joback Calculated Property |
| Inp | [1993.00; 1993.00] |
|
|
| Inp | 1993.00 | NIST | |
| Inp | 1993.00 | NIST | |
| Tboil | 610.40 | K | Relay (1.0) Calculated Property |
| Tc | 786.26 | K | Relay (1.0) Calculated Property |
| Tfus | 284.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.809 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to S-Carboxymethyl-L-cysteine, N-dimethylaminomethylene, diethyl ester.
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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