- InChI
- InChI=1S/C17H16O3/c1-20-17(19)12-11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
- InChI Key
- NHEVNQGUSJUPBZ-UHFFFAOYSA-N
- Formula
- C17H16O3
- SMILES
-
COC(=O)CCC(=O)c1ccc(-c2ccccc2)
cc1 - Molecular Weight1
- 268.31
- CAS
- 54011-27-7
- Other Names
-
- Fenbufen, methylated
- Methyl 4-oxo-4-(4-phenylphenyl)butanoate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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° | -55.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -290.00 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.55 | kJ/mol | Joback Calculated Property |
| log10WS | -4.85 | Crippen Calculated Property | |
| logPoct/wat | 3.490 | Crippen Calculated Property | |
| McVol | 211.880 | ml/mol | McGowan Calculated Property |
| Pc | 2280.59 | kPa | Joback Calculated Property |
| Inp | [2505.00; 2505.00] |
|
|
| Inp | 2505.00 | NIST | |
| Inp | 2505.00 | NIST | |
| Tboil | 776.86 | K | Joback Calculated Property |
| Tc | 1011.64 | K | Joback Calculated Property |
| Tfus | 468.80 | K | Joback Calculated Property |
| Vc | 0.801 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [586.59; 655.33] | J/mol×K | [776.86; 1011.64] |
|
| Cp,gas | 586.59 | J/mol×K | 776.86 | Joback Calculated Property |
| Cp,gas | 600.89 | J/mol×K | 815.99 | Joback Calculated Property |
| Cp,gas | 613.99 | J/mol×K | 855.12 | Joback Calculated Property |
| Cp,gas | 625.93 | J/mol×K | 894.25 | Joback Calculated Property |
| Cp,gas | 636.77 | J/mol×K | 933.38 | Joback Calculated Property |
| Cp,gas | 646.55 | J/mol×K | 972.51 | Joback Calculated Property |
| Cp,gas | 655.33 | J/mol×K | 1011.64 | Joback Calculated Property |
| η | [0.0001090; 0.0009357] | Pa×s | [468.80; 776.86] |
|
| η | 0.0009357 | Pa×s | 468.80 | Joback Calculated Property |
| η | 0.0005480 | Pa×s | 520.14 | Joback Calculated Property |
| η | 0.0003533 | Pa×s | 571.49 | Joback Calculated Property |
| η | 0.0002449 | Pa×s | 622.83 | Joback Calculated Property |
| η | 0.0001795 | Pa×s | 674.17 | Joback Calculated Property |
| η | 0.0001375 | Pa×s | 725.52 | Joback Calculated Property |
| η | 0.0001090 | Pa×s | 776.86 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fenbufen methyl derivative.
Sources
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