- InChI
- InChI=1S/C16H20O2/c1-3-9-15(4-2)18-16(17)13-8-12-14-10-6-5-7-11-14/h5-7,10-11,15H,4,8,12-13H2,1-2H3
- InChI Key
- NBCNAJHCARHGOQ-UHFFFAOYSA-N
- Formula
- C16H20O2
- SMILES
- CC#CC(CC)OC(=O)CCCc1ccccc1
- Molecular Weight1
- 244.33
- 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 | 0.5690 | Relay (1.0) Calculated Property | |
| ΔfG° | 162.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -171.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.62 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.354 | Crippen Calculated Property | |
| McVol | 211.380 | ml/mol | McGowan Calculated Property |
| Pc | 2049.31 | kPa | Joback Calculated Property |
| Inp | [1857.00; 1857.00] |
|
|
| Inp | 1857.00 | NIST | |
| Inp | 1857.00 | NIST | |
| Tboil | 567.32 | K | Relay (1.0) Calculated Property |
| Tc | 783.85 | K | Relay (1.0) Calculated Property |
| Tfus | 292.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.746 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [557.16; 644.00] | J/mol×K | [677.01; 896.46] |
|
| Cp,gas | 557.16 | J/mol×K | 677.01 | Joback Calculated Property |
| Cp,gas | 574.21 | J/mol×K | 713.59 | Joback Calculated Property |
| Cp,gas | 590.19 | J/mol×K | 750.16 | Joback Calculated Property |
| Cp,gas | 605.12 | J/mol×K | 786.74 | Joback Calculated Property |
| Cp,gas | 619.04 | J/mol×K | 823.31 | Joback Calculated Property |
| Cp,gas | 631.99 | J/mol×K | 859.89 | Joback Calculated Property |
| Cp,gas | 644.00 | J/mol×K | 896.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butyric acid, 4-phenyl-, hex-4-yn-3-yl ester.
Sources
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