- InChI
- InChI=1S/C13H16O3/c1-10(2)7-8-16-13(14)11-5-4-6-12(9-11)15-3/h4-7,9H,8H2,1-3H3
- InChI Key
- WKINRCWZWLOOIQ-UHFFFAOYSA-N
- Formula
- C13H16O3
- SMILES
- COc1cccc(C(=O)OCC=C(C)C)c1
- Molecular Weight1
- 220.26
- CAS
- 204454-03-5
- 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.
- 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° | -105.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -356.18 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.07 | kJ/mol | Joback Calculated Property |
| log10WS | -3.36 | Crippen Calculated Property | |
| logPoct/wat | 2.818 | Crippen Calculated Property | |
| McVol | 179.280 | ml/mol | McGowan Calculated Property |
| Pc | 2347.36 | kPa | Joback Calculated Property |
| Inp | 1745.80 | NIST | |
| Tboil | 631.25 | K | Joback Calculated Property |
| Tc | 844.74 | K | Joback Calculated Property |
| Tfus | 350.56 | K | Joback Calculated Property |
| Vc | 0.678 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [448.06; 525.17] | J/mol×K | [631.25; 844.74] | 
|
| Cp,gas | 448.06 | J/mol×K | 631.25 | Joback Calculated Property |
| Cp,gas | 463.02 | J/mol×K | 666.83 | Joback Calculated Property |
| Cp,gas | 477.11 | J/mol×K | 702.41 | Joback Calculated Property |
| Cp,gas | 490.35 | J/mol×K | 738.00 | Joback Calculated Property |
| Cp,gas | 502.76 | J/mol×K | 773.58 | Joback Calculated Property |
| Cp,gas | 514.36 | J/mol×K | 809.16 | Joback Calculated Property |
| Cp,gas | 525.17 | J/mol×K | 844.74 | Joback Calculated Property |
Similar Compounds
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Sources
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