- InChI
- InChI=1S/C13H18O2/c1-3-5-6-11-7-9-12(10-8-11)13(14)15-4-2/h7-10H,3-6H2,1-2H3
- InChI Key
- NKAVJELRFJVPEE-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CCCCc1ccc(C(=O)OCC)cc1
- Molecular Weight1
- 206.28
- CAS
- 85100-62-5
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.6474 | Relay (1.0) Calculated Property | |
| ΔfG° | -149.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -399.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.99 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.206 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2173.43 | kPa | Joback Calculated Property |
| Inp | [1623.70; 1623.70] |
|
|
| Inp | 1623.70 | NIST | |
| Inp | 1623.70 | NIST | |
| Tboil | 555.85 | K | Relay (1.0) Calculated Property |
| Tc | 740.90 | K | Relay (1.0) Calculated Property |
| Tfus | 238.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.667 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [437.69; 520.22] | J/mol×K | [586.92; 788.51] |
|
| Cp,gas | 437.69 | J/mol×K | 586.92 | Joback Calculated Property |
| Cp,gas | 453.59 | J/mol×K | 620.52 | Joback Calculated Property |
| Cp,gas | 468.60 | J/mol×K | 654.12 | Joback Calculated Property |
| Cp,gas | 482.75 | J/mol×K | 687.72 | Joback Calculated Property |
| Cp,gas | 496.06 | J/mol×K | 721.32 | Joback Calculated Property |
| Cp,gas | 508.54 | J/mol×K | 754.91 | Joback Calculated Property |
| Cp,gas | 520.22 | J/mol×K | 788.51 | Joback Calculated Property |
| η | [0.0001494; 0.0023506] | Pa×s | [317.54; 586.92] |
|
| η | 0.0023506 | Pa×s | 317.54 | Joback Calculated Property |
| η | 0.0011174 | Pa×s | 362.44 | Joback Calculated Property |
| η | 0.0006258 | Pa×s | 407.33 | Joback Calculated Property |
| η | 0.0003932 | Pa×s | 452.23 | Joback Calculated Property |
| η | 0.0002687 | Pa×s | 497.13 | Joback Calculated Property |
| η | 0.0001956 | Pa×s | 542.02 | Joback Calculated Property |
| η | 0.0001494 | Pa×s | 586.92 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, ethyl ester.
Sources
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