- InChI
- InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
- InChI Key
- JTXZPQIXIXYMDY-UHFFFAOYSA-N
- Formula
- C12H16O2
- SMILES
- O=C(O)CCCCCc1ccccc1
- Molecular Weight1
- 192.26
- Other Names
-
- Benzenehexanoic 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).
- 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 | 0.8025 | Relay (1.0) Calculated Property | |
| ΔfG° | -181.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -395.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.874 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Pc | 2600.00 | kPa | Critical-Point Measurements for Phenylethanoic to 7-Phenylheptanoic Acids |
| Tboil | 589.86 | K | Relay (1.0) Calculated Property |
| Tc | 803.83 | K | Relay (1.0) Calculated Property |
| Tfus | 293.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.604 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 474.70 | K | 3.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [216.41; 530.67] | 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 | -3.73250e+01 | |||
| Coefficient B | 1.11570e+00 | |||
| Coefficient C | -7.32800e-04 | |||
| Coefficient D | 1.85100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 216.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 273.86 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 324.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 368.36 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 406.57 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 439.53 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 467.84 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 492.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 512.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 530.67 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0113701; 0.0002285] | Pa×s | [293.65; 601.26] |
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 | -1.21142e+01 | |||
| Coefficient B | 2.24272e+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. | 293.65 | |||
| Temperature range, max. | 601.26 | |||
| η | 0.0113701 | Pa×s | 293.65 | Calculated Property |
| η | 0.0051280 | Pa×s | 327.83 | Calculated Property |
| η | 0.0026880 | Pa×s | 362.01 | Calculated Property |
| η | 0.0015752 | Pa×s | 396.19 | Calculated Property |
| η | 0.0010048 | Pa×s | 430.37 | Calculated Property |
| η | 0.0006848 | Pa×s | 464.55 | Calculated Property |
| η | 0.0004919 | Pa×s | 498.72 | Calculated Property |
| η | 0.0003686 | Pa×s | 532.90 | Calculated Property |
| η | 0.0002861 | Pa×s | 567.08 | Calculated Property |
| η | 0.0002285 | Pa×s | 601.26 | Calculated Property |
Similar Compounds
Find more compounds similar to 6-Phenylhexanoic 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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