- InChI
- InChI=1S/C16H20O2/c1-4-10-14(5-2)18-16(17)15(6-3)13-11-8-7-9-12-13/h7-9,11-12,14-15H,5-6H2,1-3H3
- InChI Key
- MVHOLHOUPNQQIJ-UHFFFAOYSA-N
- Formula
- C16H20O2
- SMILES
- CC#CC(CC)OC(=O)C(CC)c1ccccc1
- 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 | 0.4952 | Relay (1.0) Calculated Property | |
| ΔfG° | 160.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -181.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.52 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.525 | Crippen Calculated Property | |
| McVol | 211.380 | ml/mol | McGowan Calculated Property |
| Pc | 2064.24 | kPa | Joback Calculated Property |
| Inp | [1687.00; 1687.00] |
|
|
| Inp | 1687.00 | NIST | |
| Inp | 1687.00 | NIST | |
| Tboil | 549.66 | K | Relay (1.0) Calculated Property |
| Tc | 783.96 | K | Relay (1.0) Calculated Property |
| Tfus | 315.22 | K | Relay (1.0) Calculated Property |
| Vc | 0.725 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [557.65; 645.88] | J/mol×K | [676.57; 900.26] |
|
| Cp,gas | 557.65 | J/mol×K | 676.57 | Joback Calculated Property |
| Cp,gas | 575.07 | J/mol×K | 713.85 | Joback Calculated Property |
| Cp,gas | 591.35 | J/mol×K | 751.13 | Joback Calculated Property |
| Cp,gas | 606.53 | J/mol×K | 788.42 | Joback Calculated Property |
| Cp,gas | 620.66 | J/mol×K | 825.70 | Joback Calculated Property |
| Cp,gas | 633.76 | J/mol×K | 862.98 | Joback Calculated Property |
| Cp,gas | 645.88 | J/mol×K | 900.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butyric acid, 2-phenyl-, hex-4-yn-3-yl ester.
Sources
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