- InChI
- InChI=1S/C15H28N4O4S/c1-18(2)10-16-12(14(20)22-5)7-8-24-9-13(15(21)23-6)17-11-19(3)4/h10-13H,7-9H2,1-6H3
- InChI Key
- QFHHZCXRDCKSIP-UHFFFAOYSA-N
- Formula
- C15H28N4O4S
- SMILES
-
COC(=O)C(CCSCC(N=CN(C)C)C(=O)O
C)N=CN(C)C - Molecular Weight1
- 360.47
- 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 | 0.8126 | Relay (1.0) Calculated Property | |
| ΔfG° | -25.22 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -610.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 101.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.43 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.373 | Crippen Calculated Property | |
| McVol | 284.760 | ml/mol | McGowan Calculated Property |
| Pc | 1325.20 | kPa | Joback Calculated Property |
| Inp | 2558.00 | NIST | |
| Tboil | 634.05 | K | Relay (1.0) Calculated Property |
| Tc | 845.70 | K | Relay (1.0) Calculated Property |
| Tfus | 327.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.988 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Cystathionine, N,N'-bis(dimethylaminomethylene)-, dimethyl 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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