- InChI
- InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
- InChI Key
- OBKXEAXTFZPCHS-UHFFFAOYSA-N
- Formula
- C10H12O2
- SMILES
- O=C(O)CCCc1ccccc1
- Molecular Weight1
- 164.20
- CAS
- 1821-12-1
- Other Names
-
- 4-Phenyl-n-butyric acid
- 4-phenylbutanoic acid
- 4-phenylbutyric acid
- Benzenebutyric acid
- Butyric acid, 4-phenyl-
- Phenylbutyric acid
- butanoic acid, 4-phenyl-
- «gamma»-Phenyl-n-butyric acid
- «gamma»-Phenylbutyric acid
- «omega»-Phenylbutanoic acid
- ω : Acentric Factor.
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.7207 | Relay (1.0) Calculated Property | |
| ΔfG° | -198.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -354.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.84 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 113.00 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 92.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 ± 0.10 | eV | NIST |
| log10WS | -2.00 | Aq. Solubility Prediction | |
| logPoct/wat | 2.094 | Crippen Calculated Property | |
| McVol | 135.440 | ml/mol | McGowan Calculated Property |
| Pc | 3210.00 | kPa | Critical-Point Measurements for Phenylethanoic to 7-Phenylheptanoic Acids |
| Inp | [244.61; 1417.00] |
|
|
| Inp | 1417.00 | NIST | |
| Inp | 244.61 | NIST | |
| Inp | 244.61 | NIST | |
| Tboil | 563.20 | K | NIST |
| Tc | 784.36 | K | Relay (1.0) Calculated Property |
| Tfus | [323.90; 324.65] | K |
|
| Tfus | 324.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 323.90 | K | Aq. Solubility Prediction |
| Vc | 0.492 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 19.50 | kJ/mol | 324.20 | NIST |
| ΔsubH | 112.40 ± 0.80 | kJ/mol | 316.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 438.20 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [173.98; 427.49] | 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 | -3.55070e+01 | |||
| Coefficient B | 9.25700e-01 | |||
| Coefficient C | -6.24000e-04 | |||
| Coefficient D | 1.61300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 173.98 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.03 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 262.16 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 297.90 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 328.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 355.21 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 377.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 397.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 413.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 427.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0039323; 0.0002492] | Pa×s | [324.27; 574.42] |
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 | -1.18739e+01 | |||
| Coefficient B | 2.05440e+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. | 324.27 | |||
| Temperature range, max. | 574.42 | |||
| η | 0.0039323 | Pa×s | 324.27 | Calculated Property |
| η | 0.0023847 | Pa×s | 352.07 | Calculated Property |
| η | 0.0015560 | Pa×s | 379.86 | Calculated Property |
| η | 0.0010762 | Pa×s | 407.66 | Calculated Property |
| η | 0.0007802 | Pa×s | 435.45 | Calculated Property |
| η | 0.0005878 | Pa×s | 463.24 | Calculated Property |
| η | 0.0004573 | Pa×s | 491.04 | Calculated Property |
| η | 0.0003655 | Pa×s | 518.83 | Calculated Property |
| η | 0.0002989 | Pa×s | 546.63 | Calculated Property |
| η | 0.0002492 | Pa×s | 574.42 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenebutanoic acid.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Critical-Point Measurements for Phenylethanoic to 7-Phenylheptanoic Acids
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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