![Propionic acid,2-[(4-amino-1,3-dimethyl-1h-pyrazol-5-yl)thio]-,d-lactam](/cid/58-419-3/Propionic-acid-2-4-amino-1-3-dimethyl-1h-pyrazol-5-yl-thio-d-lactam.png "Propionic acid,2-[(4-amino-1,3-dimethyl-1h-pyrazol-5-yl)thio]-,d-lactam")
- InChI
- InChI=1S/C8H11N3OS/c1-4-6-8(11(3)10-4)13-5(2)7(12)9-6/h5H,1-3H3,(H,9,12)
- InChI Key
- YEMKWGPTBAAUIU-UHFFFAOYSA-N
- Formula
- C8H11N3OS
- SMILES
- Cc1nn(C)c2c1NC(=O)C(C)S2
- Molecular Weight1
- 197.26
- CAS
- 13568-77-9
- 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).
- 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 | 0.5260 | Relay (... Calculated Property | |
| ΔfG° | 108.40 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -51.99 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 86.75 | kJ/mol | Relay (... Calculated Property |
| IE | 7.56 | eV | Relay (... Calculated Property |
| log10WS | -1.32 | Relay (... Calculated Property | |
| logPoct/wat | 1.161 | Crippen Calculated Property | |
| McVol | 141.120 | ml/mol | McGowan Calculated Property |
| Pc | 3976.70 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 581.91 | K | Relay (... Calculated Property |
| Tc | 880.67 | K | Relay (... Calculated Property |
| Tfus | 528.42 | K | Relay (... Calculated Property |
| Vc | 0.518 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
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
- McGowan Method
- NIST Webbook
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