- InChI
- InChI=1S/C15H23NO4S/c1-5-8-21-15-12(19-3)9-11(6-7-16-10(2)17)14(20-4)13(15)18/h9,18H,5-8H2,1-4H3,(H,16,17)
- InChI Key
- XGTRKCZLXMGTQQ-UHFFFAOYSA-N
- Formula
- C15H23NO4S
- SMILES
-
CCCSc1c(OC)cc(CCN=C(C)O)c(OC)c
1O - Molecular Weight1
- 313.41
- 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 | 1.0048 | Relay (1.0) Calculated Property | |
| ΔfG° | -221.00 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -623.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 130.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.96 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.430 | Crippen Calculated Property | |
| McVol | 243.960 | ml/mol | McGowan Calculated Property |
| Pc | 1978.82 | kPa | Joback Calculated Property |
| Inp | [2740.00; 2740.00] |
|
|
| Inp | 2740.00 | NIST | |
| Inp | 2740.00 | NIST | |
| Tboil | 652.46 | K | Relay (1.0) Calculated Property |
| Tc | 894.76 | K | Relay (1.0) Calculated Property |
| Tfus | 382.52 | K | Relay (1.0) Calculated Property |
| Vc | 0.851 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Phenethylamine, 2,5-dimethoxy-4-propylthio, N-acetyl, hydroxy-M.
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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