- InChI
- InChI=1S/C17H19N3OS/c1-13(21)19(2)11-6-12-20-14-7-3-4-8-15(14)22-16-9-5-10-18-17(16)20/h3-5,7-10H,6,11-12H2,1-2H3
- InChI Key
- NSXBJZTYHWVUPP-UHFFFAOYSA-N
- Formula
- C17H19N3OS
- SMILES
-
CC(=O)N(C)CCCN1c2ccccc2Sc2cccn
c21 - Molecular Weight1
- 313.42
- 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 | 0.7077 | Relay (1.0) Calculated Property | |
| ΔfG° | 322.60 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 31.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 119.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.553 | Crippen Calculated Property | |
| McVol | 239.870 | ml/mol | McGowan Calculated Property |
| Pc | 2371.23 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2880.00 | NIST | |
| Tboil | 705.63 | K | Relay (1.0) Calculated Property |
| Tc | 997.95 | K | Relay (1.0) Calculated Property |
| Tfus | 378.10 | K | Relay (1.0) Calculated Property |
| Vc | 0.865 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Prothipendyl M (nor-), acetylated.
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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