- InChI
- InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m0/s1
- InChI Key
- KPQMCAKZRXOZLB-BXQPDHIASA-N
- Formula
- C13H20O3
- SMILES
-
CC1=CC(=O)CC(C)(C)C1(O)C=CC(C)
O - Molecular Weight1
- 224.30
- CAS
- 23526-45-6
- Other Names
-
- Blumenol A
- 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).
- Inp : Non-polar retention indices.
- 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° | -233.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -531.10 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.48 | kJ/mol | Joback Calculated Property |
| log10WS | -2.66 | Crippen Calculated Property | |
| logPoct/wat | 1.600 | Crippen Calculated Property | |
| McVol | 187.880 | ml/mol | McGowan Calculated Property |
| Pc | 2758.46 | kPa | Joback Calculated Property |
| Inp | [1769.00; 1814.00] |
|
|
| Inp | 1796.00 | NIST | |
| Inp | 1769.00 | NIST | |
| Inp | 1778.00 | NIST | |
| Inp | 1772.00 | NIST | |
| Inp | 1774.00 | NIST | |
| Inp | 1794.00 | NIST | |
| Inp | 1814.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1806.00 | NIST | |
| Inp | 1806.00 | NIST | |
| Inp | 1772.00 | NIST | |
| Inp | 1796.00 | NIST | |
| I | [3128.00; 3200.00] |
|
|
| I | 3175.00 | NIST | |
| I | 3175.00 | NIST | |
| I | 3167.00 | NIST | |
| I | 3128.00 | NIST | |
| I | 3128.00 | NIST | |
| I | 3170.00 | NIST | |
| I | 3170.00 | NIST | |
| I | 3167.00 | NIST | |
| I | 3167.00 | NIST | |
| I | 3167.00 | NIST | |
| I | 3192.00 | NIST | |
| I | 3200.00 | NIST | |
| I | 3131.00 | NIST | |
| I | 3192.00 | NIST | |
| I | 3175.00 | NIST | |
| I | 3170.00 | NIST | |
| Tboil | 772.24 | K | Joback Calculated Property |
| Tc | 978.61 | K | Joback Calculated Property |
| Tfus | 470.27 | K | Joback Calculated Property |
| Vc | 0.697 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [567.30; 658.11] | J/mol×K | [772.24; 978.61] |
|
| Cp,gas | 567.30 | J/mol×K | 772.24 | Joback Calculated Property |
| Cp,gas | 582.00 | J/mol×K | 806.64 | Joback Calculated Property |
| Cp,gas | 596.66 | J/mol×K | 841.03 | Joback Calculated Property |
| Cp,gas | 611.44 | J/mol×K | 875.43 | Joback Calculated Property |
| Cp,gas | 626.50 | J/mol×K | 909.82 | Joback Calculated Property |
| Cp,gas | 642.00 | J/mol×K | 944.22 | Joback Calculated Property |
| Cp,gas | 658.11 | J/mol×K | 978.61 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Vomifoliol.
Sources
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