- InChI
- InChI=1S/C14H16O2/c1-4-11(3)16-14(15)13(5-2)12-9-7-6-8-10-12/h1,6-11,13H,5H2,2-3H3
- InChI Key
- DXKZGGUUTWOREF-UHFFFAOYSA-N
- Formula
- C14H16O2
- SMILES
- C#CC(C)OC(=O)C(CC)c1ccccc1
- Molecular Weight1
- 216.28
- 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 | 0.4369 | Relay (1.0) Calculated Property | |
| ΔfG° | 163.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -159.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.745 | Crippen Calculated Property | |
| McVol | 183.200 | ml/mol | McGowan Calculated Property |
| Pc | 2448.32 | kPa | Joback Calculated Property |
| Inp | [1460.00; 1460.00] |
|
|
| Inp | 1460.00 | NIST | |
| Inp | 1460.00 | NIST | |
| Tboil | 524.06 | K | Relay (1.0) Calculated Property |
| Tc | 750.70 | K | Relay (1.0) Calculated Property |
| Tfus | 311.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.623 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [451.96; 533.24] | J/mol×K | [611.93; 833.72] |
|
| Cp,gas | 451.96 | J/mol×K | 611.93 | Joback Calculated Property |
| Cp,gas | 467.97 | J/mol×K | 648.89 | Joback Calculated Property |
| Cp,gas | 482.94 | J/mol×K | 685.86 | Joback Calculated Property |
| Cp,gas | 496.91 | J/mol×K | 722.82 | Joback Calculated Property |
| Cp,gas | 509.92 | J/mol×K | 759.79 | Joback Calculated Property |
| Cp,gas | 522.02 | J/mol×K | 796.75 | Joback Calculated Property |
| Cp,gas | 533.24 | J/mol×K | 833.72 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butyric acid, 2-phenyl-, but-3-yn-2-yl ester.
Sources
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