- InChI
- InChI=1S/C12H17NO3S/c1-8(14)13-5-4-9-6-11(16-3)12(17)7-10(9)15-2/h6-7,17H,4-5H2,1-3H3,(H,13,14)
- InChI Key
- PPQHFWLKYPAVPB-UHFFFAOYSA-N
- Formula
- C12H17NO3S
- SMILES
- COc1cc(CCNC(C)=O)c(OC)cc1S
- Molecular Weight1
- 255.33
- 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 | 0.7337 | Relay (1.0) Calculated Property | |
| ΔfG° | -86.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -453.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.671 | Crippen Calculated Property | |
| McVol | 195.820 | ml/mol | McGowan Calculated Property |
| Pc | 2555.92 | kPa | Joback Calculated Property |
| Inp | 2170.00 | NIST | |
| Tboil | 624.17 | K | Relay (1.0) Calculated Property |
| Tc | 855.94 | K | Relay (1.0) Calculated Property |
| Tfus | 384.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.675 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [519.90; 588.14] | J/mol×K | [727.32; 949.06] | 
|
| Cp,gas | 519.90 | J/mol×K | 727.32 | Joback Calculated Property |
| Cp,gas | 533.59 | J/mol×K | 764.28 | Joback Calculated Property |
| Cp,gas | 546.36 | J/mol×K | 801.23 | Joback Calculated Property |
| Cp,gas | 558.20 | J/mol×K | 838.19 | Joback Calculated Property |
| Cp,gas | 569.12 | J/mol×K | 875.14 | Joback Calculated Property |
| Cp,gas | 579.10 | J/mol×K | 912.10 | Joback Calculated Property |
| Cp,gas | 588.14 | J/mol×K | 949.06 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phenethylamine, 2,5-dimethoxy-4-mercapto, N-acetyl.
Sources
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