- InChI
- InChI=1S/C14H18O3/c15-13(12-8-4-3-5-9-12)10-6-1-2-7-11-14(16)17/h3-5,8-9H,1-2,6-7,10-11H2,(H,16,17)
- InChI Key
- UMCSRRHQLAVYRS-UHFFFAOYSA-N
- Formula
- C14H18O3
- SMILES
- O=C(O)CCCCCCC(=O)c1ccccc1
- Molecular Weight1
- 234.29
- CAS
- 66147-75-9
- 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 | 0.9097 | Relay (1.0) Calculated Property | |
| ΔfG° | -293.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -556.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.33 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.294 | Crippen Calculated Property | |
| McVol | 193.370 | ml/mol | McGowan Calculated Property |
| Pc | 2313.61 | kPa | Joback Calculated Property |
| Tboil | 609.80 | K | Relay (1.0) Calculated Property |
| Tc | 845.34 | K | Relay (1.0) Calculated Property |
| Tfus | 364.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.713 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [259.76; 622.88] | 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 | -3.17840e+01 | |||
| Coefficient B | 1.27770e+00 | |||
| Coefficient C | -8.22900e-04 | |||
| Coefficient D | 1.99860e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 259.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 326.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 384.45 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 435.47 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 479.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 518.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 550.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 578.81 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 602.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 622.88 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009687; 0.0002084] | Pa×s | [484.49; 671.09] |
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 | -1.24654e+01 | |||
| Coefficient B | 2.67723e+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. | 484.49 | |||
| Temperature range, max. | 671.09 | |||
| η | 0.0009687 | Pa×s | 484.49 | Calculated Property |
| η | 0.0007722 | Pa×s | 505.22 | Calculated Property |
| η | 0.0006266 | Pa×s | 525.96 | Calculated Property |
| η | 0.0005166 | Pa×s | 546.69 | Calculated Property |
| η | 0.0004320 | Pa×s | 567.42 | Calculated Property |
| η | 0.0003658 | Pa×s | 588.16 | Calculated Property |
| η | 0.0003132 | Pa×s | 608.89 | Calculated Property |
| η | 0.0002710 | Pa×s | 629.62 | Calculated Property |
| η | 0.0002367 | Pa×s | 650.36 | Calculated Property |
| η | 0.0002084 | Pa×s | 671.09 | Calculated Property |
Similar Compounds
Find more compounds similar to 7-Benzoylheptanoic acid.
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