- InChI
- InChI=1S/C9H8O3/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-6H,1H3
- InChI Key
- GVUMZPWBUAGJBP-UHFFFAOYSA-N
- Formula
- C9H8O3
- SMILES
- CC(=O)Oc1cccc(C=O)c1
- Molecular Weight1
- 164.16
- Other Names
-
- Benzaldehyde, 3-(acetyloxy)-
- 3-formylphenyl acetate
- 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).
- ΔvapH° : Enthalpy of vaporization 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -404.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.99 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.424 | Crippen Calculated Property | |
| McVol | 122.920 | ml/mol | McGowan Calculated Property |
| Tboil | 531.50 | K | Relay (1.0) Calculated Property |
| Tfus | 299.57 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 | [268.99; 325.57] | J/mol×K | [544.06; 762.24] | 
|
| Cp,gas | 268.99 | J/mol×K | 544.06 | Joback Calculated Property |
| Cp,gas | 280.12 | J/mol×K | 580.42 | Joback Calculated Property |
| Cp,gas | 290.56 | J/mol×K | 616.79 | Joback Calculated Property |
| Cp,gas | 300.32 | J/mol×K | 653.15 | Joback Calculated Property |
| Cp,gas | 309.40 | J/mol×K | 689.51 | Joback Calculated Property |
| Cp,gas | 317.81 | J/mol×K | 725.88 | Joback Calculated Property |
| Cp,gas | 325.57 | J/mol×K | 762.24 | Joback Calculated Property |
| η | [0.0002442; 0.0024643] | Pa×s | [314.46; 544.06] |
|
| η | 0.0024643 | Pa×s | 314.46 | Joback Calculated Property |
| η | 0.0013603 | Pa×s | 352.73 | Joback Calculated Property |
| η | 0.0008435 | Pa×s | 390.99 | Joback Calculated Property |
| η | 0.0005695 | Pa×s | 429.26 | Joback Calculated Property |
| η | 0.0004101 | Pa×s | 467.53 | Joback Calculated Property |
| η | 0.0003103 | Pa×s | 505.79 | Joback Calculated Property |
| η | 0.0002442 | Pa×s | 544.06 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Acetoxybenzaldehyde.
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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