- InChI
- InChI=1S/C13H14O2/c1-4-10(3)15-13(14)12-8-6-11(5-2)7-9-12/h1,6-10H,5H2,2-3H3
- InChI Key
- NUHIVOBFSLBHKA-UHFFFAOYSA-N
- Formula
- C13H14O2
- SMILES
- C#CC(C)OC(=O)c1ccc(CC)cc1
- Molecular Weight1
- 202.25
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 148.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -44.77 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.10 | kJ/mol | Joback Calculated Property |
| log10WS | -3.68 | Crippen Calculated Property | |
| logPoct/wat | 2.428 | Crippen Calculated Property | |
| McVol | 169.110 | ml/mol | McGowan Calculated Property |
| Pc | 2635.25 | kPa | Joback Calculated Property |
| Inp | [1521.10; 1521.10] |
|
|
| Inp | 1521.10 | NIST | |
| Inp | 1521.10 | NIST | |
| Tboil | 594.47 | K | Joback Calculated Property |
| Tc | 816.64 | K | Joback Calculated Property |
| Tfus | 379.34 | K | Joback Calculated Property |
| Vc | 0.635 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [401.99; 477.42] | J/mol×K | [594.47; 816.64] |
|
| Cp,gas | 401.99 | J/mol×K | 594.47 | Joback Calculated Property |
| Cp,gas | 416.73 | J/mol×K | 631.50 | Joback Calculated Property |
| Cp,gas | 430.56 | J/mol×K | 668.53 | Joback Calculated Property |
| Cp,gas | 443.52 | J/mol×K | 705.56 | Joback Calculated Property |
| Cp,gas | 455.63 | J/mol×K | 742.59 | Joback Calculated Property |
| Cp,gas | 466.92 | J/mol×K | 779.62 | Joback Calculated Property |
| Cp,gas | 477.42 | J/mol×K | 816.64 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Ethylbenzoic acid, but-3-yn-2-yl ester.
Sources
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