- InChI
- InChI=1S/C17H22O2/c1-4-7-9-14-10-12-15(13-11-14)17(18)19-16(6-3)8-5-2/h10-13,16H,4,6-7,9H2,1-3H3
- InChI Key
- DQBGJHYNOMRKSL-UHFFFAOYSA-N
- Formula
- C17H22O2
- SMILES
- CC#CC(CC)OC(=O)c1ccc(CCCC)cc1
- Molecular Weight1
- 258.36
- 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 | 0.6417 | Relay (1.0) Calculated Property | |
| ΔfG° | 161.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -209.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.91 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.988 | Crippen Calculated Property | |
| McVol | 225.470 | ml/mol | McGowan Calculated Property |
| Pc | 1857.91 | kPa | Joback Calculated Property |
| Inp | 1976.00 | NIST | |
| Tboil | 585.85 | K | Relay (1.0) Calculated Property |
| Tc | 792.83 | K | Relay (1.0) Calculated Property |
| Tfus | 286.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.802 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [610.40; 698.41] | J/mol×K | [704.87; 921.61] | 
|
| Cp,gas | 610.40 | J/mol×K | 704.87 | Joback Calculated Property |
| Cp,gas | 627.65 | J/mol×K | 740.99 | Joback Calculated Property |
| Cp,gas | 643.82 | J/mol×K | 777.12 | Joback Calculated Property |
| Cp,gas | 658.95 | J/mol×K | 813.24 | Joback Calculated Property |
| Cp,gas | 673.08 | J/mol×K | 849.37 | Joback Calculated Property |
| Cp,gas | 686.22 | J/mol×K | 885.49 | Joback Calculated Property |
| Cp,gas | 698.41 | J/mol×K | 921.61 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, hex-4-yn-3-yl ester.
Sources
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