- InChI
- InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
- InChI Key
- BYHDDXPKOZIZRV-UHFFFAOYSA-N
- Formula
- C11H14O2
- SMILES
- O=C(O)CCCCc1ccccc1
- Molecular Weight1
- 178.23
- CAS
- 2270-20-4
- Other Names
-
- 5-Phenylpentanoic acid
- Benzenepentanoic-acid-
- Phenylpentanoic acid
- Phenylvaleric acid
- Valeric acid, 5-phenyl-
- «delta»-Phenylvaleric 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).
- 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 | 0.7628 | Relay (1.0) Calculated Property | |
| ΔfG° | -189.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -374.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.43 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 119.40 ± 1.10 | kJ/mol | NIST |
| ΔvapH° | 97.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.484 | Crippen Calculated Property | |
| McVol | 149.530 | ml/mol | McGowan Calculated Property |
| Pc | 2950.00 | kPa | Critical-Point Measurements for Phenylethanoic to 7-Phenylheptanoic Acids |
| Tboil | 581.11 | K | Relay (1.0) Calculated Property |
| Tc | 794.24 | K | Relay (1.0) Calculated Property |
| Tfus | 331.40 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.548 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 23.40 | kJ/mol | 332.00 | NIST |
| ΔsubH | 118.50 ± 0.80 | kJ/mol | 321.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 450.70 | K | 1.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [195.20; 479.08] | 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 | -3.64160e+01 | |||
| Coefficient B | 1.02070e+00 | |||
| Coefficient C | -6.78400e-04 | |||
| Coefficient D | 1.73200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 195.20 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 247.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 293.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 333.13 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 367.65 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 397.37 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 422.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 444.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 463.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 479.08 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0040557; 0.0002399] | Pa×s | [331.40; 587.74] |
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 | -1.19909e+01 | |||
| Coefficient B | 2.14856e+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. | 331.40 | |||
| Temperature range, max. | 587.74 | |||
| η | 0.0040557 | Pa×s | 331.40 | Calculated Property |
| η | 0.0024278 | Pa×s | 359.88 | Calculated Property |
| η | 0.0015670 | Pa×s | 388.37 | Calculated Property |
| η | 0.0010737 | Pa×s | 416.85 | Calculated Property |
| η | 0.0007722 | Pa×s | 445.33 | Calculated Property |
| η | 0.0005778 | Pa×s | 473.81 | Calculated Property |
| η | 0.0004468 | Pa×s | 502.30 | Calculated Property |
| η | 0.0003551 | Pa×s | 530.78 | Calculated Property |
| η | 0.0002890 | Pa×s | 559.26 | Calculated Property |
| η | 0.0002399 | Pa×s | 587.74 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Phenylvaleric 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
- Crippen Method
- Critical-Point Measurements for Phenylethanoic to 7-Phenylheptanoic Acids
- Joback Method
- McGowan Method
- NIST Webbook
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