- InChI
- InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
- InChI Key
- ZPAKPRAICRBAOD-UHFFFAOYSA-N
- Formula
- C16H14O3
- SMILES
-
O=C(O)CCC(=O)c1ccc(-c2ccccc2)c
c1 - Molecular Weight1
- 254.28
- CAS
- 36330-85-5
- Other Names
-
- 3-(4-Biphenylcarbonyl)propionic acid
- 3-(4-Biphenylylcarbonyl)propionic acid
- 3-(4-Biphenylylcarbonyl)propionic acid (fenbufen)
- 3-(4-Phenylbenzoyl)propionic acid
- 4-(4-Biphenylyl)-4-oxobutyric acid
- Bufemid
- Butyric acid 4-(4-biphenyl)-4-oxo-
- CL 82204
- Cinopal
- Cinopol
- Diphenyl-4-«gamma»-oxo-«gamma»-butyric acid
- Lederfen
- Napanol
- Propionic acid, 3-(4-biphenylylcarbonyl)-
- [1,1'-Biphenyl]-4-butanoic acid, «gamma»-oxo-
- «beta»,p-Phenylbenzoylpropionic acid
- «gamma»-Oxo(1,1'-biphenyl)-4-butanoic acid
- ω : Acentric Factor.
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.8428 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -377.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.63 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 154.90 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 129.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.47 | eV | Relay (1.0) Calculated Property |
| log10WS | [-5.30; -4.53] |
|
|
| log10WS | -4.53 | Aq. Solubility Prediction | |
| log10WS | -5.30 | Rytting (2005) | |
| logPoct/wat | 3.401 | Crippen Calculated Property | |
| McVol | 197.790 | ml/mol | McGowan Calculated Property |
| Pc | 2616.41 | kPa | Joback Calculated Property |
| Tboil | 660.34 | K | Relay (1.0) Calculated Property |
| Tc | 936.87 | K | Relay (1.0) Calculated Property |
| Tfus | 459.18 | K | Aq. Solubility Prediction |
| Vc | 0.710 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [41.10; 46.20] | kJ/mol | [459.30; 462.90] |
|
| ΔfusH | 46.20 | kJ/mol | 459.30 | NIST |
| ΔfusH | 41.10 | kJ/mol | 462.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [247.49; 604.49] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -5.32080e+01 | |||
| Coefficient B | 1.32930e+00 | |||
| Coefficient C | -8.95860e-04 | |||
| Coefficient D | 2.24260e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 247.49 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 314.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 373.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 424.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 468.36 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 505.67 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 537.22 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 563.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 585.93 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 604.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0017125; 0.0001576] | Pa×s | [459.18; 746.29] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.25715e+01 | |||
| Coefficient B | 2.84771e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 459.18 | |||
| Temperature range, max. | 746.29 | |||
| η | 0.0017125 | Pa×s | 459.18 | Calculated Property |
| η | 0.0011446 | Pa×s | 491.08 | Calculated Property |
| η | 0.0008036 | Pa×s | 522.98 | Calculated Property |
| η | 0.0005876 | Pa×s | 554.88 | Calculated Property |
| η | 0.0004445 | Pa×s | 586.78 | Calculated Property |
| η | 0.0003461 | Pa×s | 618.69 | Calculated Property |
| η | 0.0002762 | Pa×s | 650.59 | Calculated Property |
| η | 0.0002251 | Pa×s | 682.49 | Calculated Property |
| η | 0.0001868 | Pa×s | 714.39 | Calculated Property |
| η | 0.0001576 | Pa×s | 746.29 | Calculated Property |
Similar Compounds
Find more compounds similar to Fenbufen.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
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