- InChI
- InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)
- InChI Key
- ZVSXKFNTWOIGJI-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- O=C(O)CCCCCCc1ccccc1
- Molecular Weight1
- 206.29
- 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).
- 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 | 0.8414 | Relay (1.0) Calculated Property | |
| ΔfG° | -172.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -417.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.54 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.264 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2470.00 | kPa | Critical-Point Measurements for Phenylethanoic to 7-Phenylheptanoic Acids |
| Tboil | 597.79 | K | Relay (1.0) Calculated Property |
| Tc | 813.27 | K | Relay (1.0) Calculated Property |
| Tfus | 293.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.660 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [237.63; 582.27] | 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 | -3.82340e+01 | |||
| Coefficient B | 1.21070e+00 | |||
| Coefficient C | -7.87200e-04 | |||
| Coefficient D | 1.97000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 237.63 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 300.28 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 355.39 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 403.59 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 445.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 481.69 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 512.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 539.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 562.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 582.27 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0139661; 0.0002154] | Pa×s | [293.15; 615.00] |
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 | -1.22427e+01 | |||
| Coefficient B | 2.33688e+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. | 293.15 | |||
| Temperature range, max. | 615.00 | |||
| η | 0.0139661 | Pa×s | 293.15 | Calculated Property |
| η | 0.0058703 | Pa×s | 328.91 | Calculated Property |
| η | 0.0029246 | Pa×s | 364.67 | Calculated Property |
| η | 0.0016502 | Pa×s | 400.43 | Calculated Property |
| η | 0.0010227 | Pa×s | 436.20 | Calculated Property |
| η | 0.0006815 | Pa×s | 471.96 | Calculated Property |
| η | 0.0004808 | Pa×s | 507.72 | Calculated Property |
| η | 0.0003552 | Pa×s | 543.48 | Calculated Property |
| η | 0.0002724 | Pa×s | 579.24 | Calculated Property |
| η | 0.0002154 | Pa×s | 615.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 7-Phenylheptanoic 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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