- InChI
- InChI=1S/C14H16O2/c1-4-7-13(5-2)16-14(15)12-9-6-8-11(3)10-12/h6,8-10,13H,5H2,1-3H3
- InChI Key
- OANBDRKPBKUOIH-UHFFFAOYSA-N
- Formula
- C14H16O2
- SMILES
- CC#CC(CC)OC(=O)c1cccc(C)c1
- Molecular Weight1
- 216.28
- Other Names
-
- m-toluylic acid, hex-4-yn-3-yl ester
- 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° | 136.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -85.01 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.62 | kJ/mol | Joback Calculated Property |
| log10WS | -4.19 | Crippen Calculated Property | |
| logPoct/wat | 2.954 | Crippen Calculated Property | |
| McVol | 183.200 | ml/mol | McGowan Calculated Property |
| Pc | 2421.88 | kPa | Joback Calculated Property |
| Inp | [1667.60; 1667.60] |
|
|
| Inp | 1667.60 | NIST | |
| Inp | 1667.60 | NIST | |
| Tboil | 636.23 | K | Joback Calculated Property |
| Tc | 864.73 | K | Joback Calculated Property |
| Tfus | 449.74 | K | Joback Calculated Property |
| Vc | 0.692 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [452.85; 534.01] | J/mol×K | [636.23; 864.73] |
|
| Cp,gas | 452.85 | J/mol×K | 636.23 | Joback Calculated Property |
| Cp,gas | 468.77 | J/mol×K | 674.31 | Joback Calculated Property |
| Cp,gas | 483.70 | J/mol×K | 712.40 | Joback Calculated Property |
| Cp,gas | 497.67 | J/mol×K | 750.48 | Joback Calculated Property |
| Cp,gas | 510.69 | J/mol×K | 788.57 | Joback Calculated Property |
| Cp,gas | 522.80 | J/mol×K | 826.65 | Joback Calculated Property |
| Cp,gas | 534.01 | J/mol×K | 864.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to m-Toluic acid, hex-4-yn-3-yl ester.
Sources
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