- InChI
- InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)
- InChI Key
- ZRVIYEJYXIDATJ-UHFFFAOYSA-N
- Formula
- C14H20O3
- SMILES
- CCCCCCCOc1ccc(C(=O)O)cc1
- Molecular Weight1
- 236.31
- CAS
- 15872-42-1
- Other Names
-
- 4-n-heptyloxybenzoic acid
- Benzoic acid, 4-(heptyloxy)-
- Benzoic acid, p-(heptyloxy)-
- benzoic acid, 4-heptyloxy-
- p-Heptoxybenzoic acid
- p-Heptyloxybenzoic acid
- p-n-Heptyloxybenzoic acid
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | 0.9401 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -579.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 2.11 | kJ/mol | Thermodynamic Study of 4-n-Alkyloxybenzoic Acids |
| ΔvapH° | 108.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.734 | Crippen Calculated Property | |
| McVol | 197.670 | ml/mol | McGowan Calculated Property |
| Pc | 2115.83 | kPa | Joback Calculated Property |
| Tboil | 607.02 | K | Relay (1.0) Calculated Property |
| Tc | 826.65 | K | Relay (1.0) Calculated Property |
| Tfus | 367.00 ± 1.00 | K | NIST |
| Vc | 0.738 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [556.45; 629.49] | J/mol×K | [719.51; 925.15] | 
|
| Cp,gas | 556.45 | J/mol×K | 719.51 | Joback Calculated Property |
| Cp,gas | 570.70 | J/mol×K | 753.78 | Joback Calculated Property |
| Cp,gas | 584.08 | J/mol×K | 788.06 | Joback Calculated Property |
| Cp,gas | 596.62 | J/mol×K | 822.33 | Joback Calculated Property |
| Cp,gas | 608.34 | J/mol×K | 856.60 | Joback Calculated Property |
| Cp,gas | 619.29 | J/mol×K | 890.88 | Joback Calculated Property |
| Cp,gas | 629.49 | J/mol×K | 925.15 | Joback Calculated Property |
| η | [0.0001094; 0.0006983] | Pa×s | [469.31; 719.51] |
|
| η | 0.0006983 | Pa×s | 469.31 | Joback Calculated Property |
| η | 0.0004520 | Pa×s | 511.01 | Joback Calculated Property |
| η | 0.0003124 | Pa×s | 552.71 | Joback Calculated Property |
| η | 0.0002274 | Pa×s | 594.41 | Joback Calculated Property |
| η | 0.0001726 | Pa×s | 636.11 | Joback Calculated Property |
| η | 0.0001355 | Pa×s | 677.81 | Joback Calculated Property |
| η | 0.0001094 | Pa×s | 719.51 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Heptyloxybenzoic acid.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Thermodynamic Study of 4-n-Alkyloxybenzoic Acids
- Joback Method
- McGowan Method
- NIST Webbook
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