- InChI
- InChI=1S/C12H14O4/c1-8(13)6-10-4-5-11(16-9(2)14)12(7-10)15-3/h4-5,7H,6H2,1-3H3
- InChI Key
- RFLFNFRGSJAATJ-UHFFFAOYSA-N
- Formula
- C12H14O4
- SMILES
- COc1cc(CC(C)=O)ccc1OC(C)=O
- Molecular Weight1
- 222.24
- Other Names
-
- 2-Propanone, 1-(4-acetoxy-3-methoxyphenyl)
- 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).
- 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 | -610.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.25 | kJ/mol | Joback Calculated Property |
| IE | 7.83 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.752 | Crippen Calculated Property | |
| McVol | 171.060 | ml/mol | McGowan Calculated Property |
| Tboil | 581.09 | K | Relay (1.0) Calculated Property |
| Tfus | 321.42 | 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 | [431.81; 500.00] | J/mol×K | [645.31; 856.01] | 
|
| Cp,gas | 431.81 | J/mol×K | 645.31 | Joback Calculated Property |
| Cp,gas | 445.22 | J/mol×K | 680.43 | Joback Calculated Property |
| Cp,gas | 457.82 | J/mol×K | 715.54 | Joback Calculated Property |
| Cp,gas | 469.60 | J/mol×K | 750.66 | Joback Calculated Property |
| Cp,gas | 480.56 | J/mol×K | 785.78 | Joback Calculated Property |
| Cp,gas | 490.69 | J/mol×K | 820.90 | Joback Calculated Property |
| Cp,gas | 500.00 | J/mol×K | 856.01 | Joback Calculated Property |
| η | [0.0001328; 0.0011364] | Pa×s | [390.95; 645.31] |
|
| η | 0.0011364 | Pa×s | 390.95 | Joback Calculated Property |
| η | 0.0006670 | Pa×s | 433.34 | Joback Calculated Property |
| η | 0.0004305 | Pa×s | 475.74 | Joback Calculated Property |
| η | 0.0002985 | Pa×s | 518.13 | Joback Calculated Property |
| η | 0.0002188 | Pa×s | 560.52 | Joback Calculated Property |
| η | 0.0001675 | Pa×s | 602.92 | Joback Calculated Property |
| η | 0.0001328 | Pa×s | 645.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-(4-Acetoxy-3-methoxyphenyl)-2-propanone.
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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