- InChI
- InChI=1S/C15H18O2/c1-4-6-7-13-8-10-14(11-9-13)15(16)17-12(3)5-2/h2,8-12H,4,6-7H2,1,3H3
- InChI Key
- WDPXNICGYXUUQU-UHFFFAOYSA-N
- Formula
- C15H18O2
- SMILES
- C#CC(C)OC(=O)c1ccc(CCCC)cc1
- Molecular Weight1
- 230.30
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 0.5848 | Relay (1.0) Calculated Property | |
| ΔfG° | 164.91 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -186.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.23 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.208 | Crippen Calculated Property | |
| McVol | 197.290 | ml/mol | McGowan Calculated Property |
| Pc | 2183.60 | kPa | Joback Calculated Property |
| Inp | [1715.00; 1715.00] |
|
|
| Inp | 1715.00 | NIST | |
| Inp | 1715.00 | NIST | |
| Tboil | 564.34 | K | Relay (1.0) Calculated Property |
| Tc | 757.20 | K | Relay (1.0) Calculated Property |
| Tfus | 282.35 | K | Relay (1.0) Calculated Property |
| Vc | 0.702 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [501.55; 583.38] | J/mol×K | [640.23; 854.72] |
|
| Cp,gas | 501.55 | J/mol×K | 640.23 | Joback Calculated Property |
| Cp,gas | 517.49 | J/mol×K | 675.98 | Joback Calculated Property |
| Cp,gas | 532.47 | J/mol×K | 711.73 | Joback Calculated Property |
| Cp,gas | 546.52 | J/mol×K | 747.48 | Joback Calculated Property |
| Cp,gas | 559.66 | J/mol×K | 783.22 | Joback Calculated Property |
| Cp,gas | 571.94 | J/mol×K | 818.97 | Joback Calculated Property |
| Cp,gas | 583.38 | J/mol×K | 854.72 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, but-3-yn-2-yl ester.
Sources
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