- InChI
- InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3
- InChI Key
- VKEQBMCRQDSRET-UHFFFAOYSA-N
- Formula
- C11H13NO3
- SMILES
- CNC(C)C(=O)c1ccc2c(c1)OCO2
- Molecular Weight1
- 207.23
- CAS
- 186028-79-5
- 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 | 0.5955 | Relay (1.0) Calculated Property | |
| ΔfG° | -10.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -341.04 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.89 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.206 | Crippen Calculated Property | |
| McVol | 154.520 | ml/mol | McGowan Calculated Property |
| Pc | 3287.81 | kPa | Joback Calculated Property |
| Inp | [1738.20; 1738.20] |
|
|
| Inp | 1738.20 | NIST | |
| Inp | 1738.20 | NIST | |
| Tboil | 572.10 | K | Relay (1.0) Calculated Property |
| Tc | 820.73 | K | Relay (1.0) Calculated Property |
| Tfus | 400.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.584 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [411.28; 476.75] | J/mol×K | [656.63; 884.81] |
|
| Cp,gas | 411.28 | J/mol×K | 656.63 | Joback Calculated Property |
| Cp,gas | 424.30 | J/mol×K | 694.66 | Joback Calculated Property |
| Cp,gas | 436.38 | J/mol×K | 732.69 | Joback Calculated Property |
| Cp,gas | 447.60 | J/mol×K | 770.72 | Joback Calculated Property |
| Cp,gas | 458.02 | J/mol×K | 808.75 | Joback Calculated Property |
| Cp,gas | 467.72 | J/mol×K | 846.78 | Joback Calculated Property |
| Cp,gas | 476.75 | J/mol×K | 884.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methylone.
Sources
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