- InChI
- InChI=1S/C13H19NO5S/c1-9(15)14-6-5-10-7-12(19-3)13(20(4,16)17)8-11(10)18-2/h7-8H,5-6H2,1-4H3,(H,14,15)
- InChI Key
- OSUXFKASJLCWDW-UHFFFAOYSA-N
- Formula
- C13H19NO5S
- SMILES
-
COc1cc(S(C)(=O)=O)c(OC)cc1CCNC
(C)=O - Molecular Weight1
- 301.36
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.8444 | Relay (... Calculated Property | |
| ΔfG° | -575.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -773.72 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 42.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 113.66 | kJ/mol | Relay (... Calculated Property |
| IE | 8.12 | eV | Relay (... Calculated Property |
| log10WS | -2.32 | Relay (... Calculated Property | |
| logPoct/wat | 0.786 | Crippen Calculated Property | |
| McVol | 221.650 | ml/mol | McGowan Calculated Property |
| Pc | 2543.05 | kPa | Joback Calculated Property |
| Inp | [2580.00; 2580.00] |
|
|
| Inp | 2580.00 | NIST | |
| Inp | 2580.00 | NIST | |
| Tboil | 668.73 | K | Relay (... Calculated Property |
| Tc | 910.16 | K | Relay (... Calculated Property |
| Tfus | 418.27 | K | Relay (... Calculated Property |
| Vc | 0.791 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [610.34; 679.66] | J/mol×K | [735.12; 934.27] |
|
| Cp,gas | 610.34 | J/mol×K | 735.12 | Joback Calculated Property |
| Cp,gas | 624.33 | J/mol×K | 768.31 | Joback Calculated Property |
| Cp,gas | 637.37 | J/mol×K | 801.50 | Joback Calculated Property |
| Cp,gas | 649.44 | J/mol×K | 834.69 | Joback Calculated Property |
| Cp,gas | 660.53 | J/mol×K | 867.88 | Joback Calculated Property |
| Cp,gas | 670.60 | J/mol×K | 901.07 | Joback Calculated Property |
| Cp,gas | 679.66 | J/mol×K | 934.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phenethylamine, 2,5-dimethoxy-4-methylthio, sulfone, N-acetyl.
Sources
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