- InChI
- InChI=1S/C16H17N3OS/c1-12(20)17-10-5-11-19-13-6-2-3-7-14(13)21-15-8-4-9-18-16(15)19/h2-4,6-9H,5,10-11H2,1H3,(H,17,20)
- InChI Key
- DFWHWRXTYVGKHM-UHFFFAOYSA-N
- Formula
- C16H17N3OS
- SMILES
- CC(=O)NCCCN1c2ccccc2Sc2cccnc21
- Molecular Weight1
- 299.39
- 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 | 0.7187 | Relay (... Calculated Property | |
| ΔfG° | 273.22 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 18.33 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 117.80 | kJ/mol | Relay (... Calculated Property |
| IE | 7.68 | eV | Relay (... Calculated Property |
| log10WS | -3.94 | Relay (... Calculated Property | |
| logPoct/wat | 3.211 | Crippen Calculated Property | |
| McVol | 225.780 | ml/mol | McGowan Calculated Property |
| Pc | 2656.03 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2830.00; 2830.00] |
|
|
| Inp | 2830.00 | NIST | |
| Inp | 2830.00 | NIST | |
| Tboil | 707.48 | K | Relay (... Calculated Property |
| Tc | 1016.60 | K | Relay (... Calculated Property |
| Tfus | 392.06 | K | Relay (... Calculated Property |
| Vc | 0.798 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Prothipendyl M (bis-nor-), monoacetylated.
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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