- InChI
- InChI=1S/C18H16O4/c1-11(19)22-18-16(21-3)9-7-13-5-4-12-6-8-14(20-2)10-15(12)17(13)18/h4-10H,1-3H3
- InChI Key
- RIUJHBDYSWDQNC-UHFFFAOYSA-N
- Formula
- C18H16O4
- SMILES
-
COc1ccc2ccc3ccc(OC)c(OC(C)=O)c
3c2c1 - Molecular Weight1
- 296.32
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -418.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.64 | kJ/mol | Joback Calculated Property |
| IE | 7.25 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.935 | Crippen Calculated Property | |
| McVol | 220.980 | ml/mol | McGowan Calculated Property |
| Inp | 2591.00 | NIST | |
| Tboil | 705.05 | K | Relay (1.0) Calculated Property |
| Tfus | 383.79 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [621.20; 687.31] | J/mol×K | [799.06; 1029.18] | 
|
| Cp,gas | 621.20 | J/mol×K | 799.06 | Joback Calculated Property |
| Cp,gas | 634.74 | J/mol×K | 837.41 | Joback Calculated Property |
| Cp,gas | 647.22 | J/mol×K | 875.77 | Joback Calculated Property |
| Cp,gas | 658.67 | J/mol×K | 914.12 | Joback Calculated Property |
| Cp,gas | 669.15 | J/mol×K | 952.47 | Joback Calculated Property |
| Cp,gas | 678.68 | J/mol×K | 990.83 | Joback Calculated Property |
| Cp,gas | 687.31 | J/mol×K | 1029.18 | Joback Calculated Property |
| η | [0.0001855; 0.0006467] | Pa×s | [521.31; 799.06] |
|
| η | 0.0006467 | Pa×s | 521.31 | Joback Calculated Property |
| η | 0.0004825 | Pa×s | 567.60 | Joback Calculated Property |
| η | 0.0003762 | Pa×s | 613.89 | Joback Calculated Property |
| η | 0.0003038 | Pa×s | 660.18 | Joback Calculated Property |
| η | 0.0002522 | Pa×s | 706.48 | Joback Calculated Property |
| η | 0.0002143 | Pa×s | 752.77 | Joback Calculated Property |
| η | 0.0001855 | Pa×s | 799.06 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-O-Acetylthebaol.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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