- InChI
- InChI=1S/C18H22O2/c1-13(2)10-11-16(12-14(3)4)20-18(19)17-9-7-6-8-15(17)5/h6-9,14,16H,1,12H2,2-5H3
- InChI Key
- FJIDCSVODBXXTA-UHFFFAOYSA-N
- Formula
- C18H22O2
- SMILES
-
C=C(C)C#CC(CC(C)C)OC(=O)c1cccc
c1C - Molecular Weight1
- 270.37
- Other Names
-
- o-toluylic acid, 2,7-dimethyloct-7-en-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° | 246.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -57.21 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.54 | kJ/mol | Joback Calculated Property |
| log10WS | -5.48 | Crippen Calculated Property | |
| logPoct/wat | 4.146 | Crippen Calculated Property | |
| McVol | 235.260 | ml/mol | McGowan Calculated Property |
| Pc | 1793.94 | kPa | Joback Calculated Property |
| Inp | 1857.70 | NIST | |
| Tboil | 723.87 | K | Joback Calculated Property |
| Tc | 948.28 | K | Joback Calculated Property |
| Tfus | 464.10 | K | Joback Calculated Property |
| Vc | 0.891 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [641.06; 729.82] | J/mol×K | [723.87; 948.28] | 
|
| Cp,gas | 641.06 | J/mol×K | 723.87 | Joback Calculated Property |
| Cp,gas | 658.62 | J/mol×K | 761.27 | Joback Calculated Property |
| Cp,gas | 675.02 | J/mol×K | 798.67 | Joback Calculated Property |
| Cp,gas | 690.30 | J/mol×K | 836.07 | Joback Calculated Property |
| Cp,gas | 704.50 | J/mol×K | 873.47 | Joback Calculated Property |
| Cp,gas | 717.66 | J/mol×K | 910.88 | Joback Calculated Property |
| Cp,gas | 729.82 | J/mol×K | 948.28 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to o-Toluic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester.
Sources
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