- InChI
- InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3
- InChI Key
- AXQMCYYCOKLZPP-UHFFFAOYSA-N
- Formula
- C13H20O2
- SMILES
- CC1=CC(=O)CC(C)(C)C12CCC(C)O2
- Molecular Weight1
- 208.30
- 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).
- 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).
- I : 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 |
|---|---|---|---|
| ΔfG° | -75.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -403.94 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.15 | kJ/mol | Joback Calculated Property |
| log10WS | -3.26 | Crippen Calculated Property | |
| logPoct/wat | 2.869 | Crippen Calculated Property | |
| McVol | 175.450 | ml/mol | McGowan Calculated Property |
| Pc | 2495.01 | kPa | Joback Calculated Property |
| I | [2128.00; 2128.00] |
|
|
| I | 2128.00 | NIST | |
| I | 2128.00 | NIST | |
| Tboil | 622.12 | K | Joback Calculated Property |
| Tc | 866.82 | K | Joback Calculated Property |
| Tfus | 409.70 | K | Joback Calculated Property |
| Vc | 0.654 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [487.52; 600.58] | J/mol×K | [622.12; 866.82] |
|
| Cp,gas | 487.52 | J/mol×K | 622.12 | Joback Calculated Property |
| Cp,gas | 508.16 | J/mol×K | 662.90 | Joback Calculated Property |
| Cp,gas | 527.73 | J/mol×K | 703.69 | Joback Calculated Property |
| Cp,gas | 546.49 | J/mol×K | 744.47 | Joback Calculated Property |
| Cp,gas | 564.71 | J/mol×K | 785.25 | Joback Calculated Property |
| Cp,gas | 582.66 | J/mol×K | 826.03 | Joback Calculated Property |
| Cp,gas | 600.58 | J/mol×K | 866.82 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to theaspirone.
Sources
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