- InChI
- InChI=1S/C17H22O2/c1-5-6-10-15(12-13(2)3)19-17(18)16-11-8-7-9-14(16)4/h7-9,11,13,15H,5,12H2,1-4H3
- InChI Key
- KSYYDHHACWSADT-UHFFFAOYSA-N
- Formula
- C17H22O2
- SMILES
- CCC#CC(CC(C)C)OC(=O)c1ccccc1C
- Molecular Weight1
- 258.36
- Other Names
-
- o-toluylic acid, 2-methyloct-5-yn-4-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° | 159.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -152.21 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.91 | kJ/mol | Joback Calculated Property |
| log10WS | -5.20 | Crippen Calculated Property | |
| logPoct/wat | 3.980 | Crippen Calculated Property | |
| McVol | 225.470 | ml/mol | McGowan Calculated Property |
| Pc | 1870.79 | kPa | Joback Calculated Property |
| Inp | [1809.30; 1809.30] |
|
|
| Inp | 1809.30 | NIST | |
| Inp | 1809.30 | NIST | |
| Tboil | 704.43 | K | Joback Calculated Property |
| Tc | 925.13 | K | Joback Calculated Property |
| Tfus | 468.55 | K | Joback Calculated Property |
| Vc | 0.854 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [610.91; 700.21] | J/mol×K | [704.43; 925.13] |
|
| Cp,gas | 610.91 | J/mol×K | 704.43 | Joback Calculated Property |
| Cp,gas | 628.49 | J/mol×K | 741.21 | Joback Calculated Property |
| Cp,gas | 644.95 | J/mol×K | 778.00 | Joback Calculated Property |
| Cp,gas | 660.32 | J/mol×K | 814.78 | Joback Calculated Property |
| Cp,gas | 674.63 | J/mol×K | 851.56 | Joback Calculated Property |
| Cp,gas | 687.92 | J/mol×K | 888.35 | Joback Calculated Property |
| Cp,gas | 700.21 | J/mol×K | 925.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to o-Toluic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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