- 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 | K | Aq. Solubility Prediction |
| Vc | 0.492 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [330.32; 393.06] | J/mol×K | [600.59; 820.60] |
|
| Cp,gas | 330.32 | J/mol×K | 600.59 | Joback Calculated Property |
| Cp,gas | 342.74 | J/mol×K | 637.26 | Joback Calculated Property |
| Cp,gas | 354.31 | J/mol×K | 673.93 | Joback Calculated Property |
| Cp,gas | 365.08 | J/mol×K | 710.59 | Joback Calculated Property |
| Cp,gas | 375.10 | J/mol×K | 747.26 | Joback Calculated Property |
| Cp,gas | 384.41 | J/mol×K | 783.93 | Joback Calculated Property |
| Cp,gas | 393.06 | J/mol×K | 820.60 | Joback Calculated Property |
| η | [0.0002132; 0.0013615] | Pa×s | [389.48; 600.59] |
|
| η | 0.0013615 | Pa×s | 389.48 | Joback Calculated Property |
| η | 0.0008795 | Pa×s | 424.67 | Joback Calculated Property |
| η | 0.0006074 | Pa×s | 459.85 | Joback Calculated Property |
| η | 0.0004421 | Pa×s | 495.03 | Joback Calculated Property |
| η | 0.0003357 | Pa×s | 530.22 | Joback Calculated Property |
| η | 0.0002638 | Pa×s | 565.40 | Joback Calculated Property |
| η | 0.0002132 | Pa×s | 600.59 | Joback Calculated Property |
| 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 |
Similar Compounds
Find more compounds similar to Benzenebutanoic acid.
Sources
- 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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