- InChI
- InChI=1S/C21H30O2/c1-3-4-5-6-7-8-9-10-11-12-15-18-23-21(22)20-17-14-13-16-19(20)2/h13-14,16-17H,3-11,18H2,1-2H3
- InChI Key
- MZZHYTYNGJPMNW-UHFFFAOYSA-N
- Formula
- C21H30O2
- SMILES
- CCCCCCCCCCC#CCOC(=O)c1ccccc1C
- Molecular Weight1
- 314.46
- Other Names
-
- o-toluylic acid, tridec-2-ynyl 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° | 197.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -224.21 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 49.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.59 | kJ/mol | Joback Calculated Property |
| log10WS | -7.01 | Crippen Calculated Property | |
| logPoct/wat | 5.686 | Crippen Calculated Property | |
| McVol | 281.830 | ml/mol | McGowan Calculated Property |
| Pc | 1359.63 | kPa | Joback Calculated Property |
| Inp | 2400.90 | NIST | |
| Tboil | 796.83 | K | Joback Calculated Property |
| Tc | 1001.35 | K | Joback Calculated Property |
| Tfus | 543.63 | K | Joback Calculated Property |
| Vc | 1.089 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [836.53; 928.06] | J/mol×K | [796.83; 1001.35] | 
|
| Cp,gas | 836.53 | J/mol×K | 796.83 | Joback Calculated Property |
| Cp,gas | 854.43 | J/mol×K | 830.92 | Joback Calculated Property |
| Cp,gas | 871.22 | J/mol×K | 865.00 | Joback Calculated Property |
| Cp,gas | 886.94 | J/mol×K | 899.09 | Joback Calculated Property |
| Cp,gas | 901.63 | J/mol×K | 933.18 | Joback Calculated Property |
| Cp,gas | 915.32 | J/mol×K | 967.27 | Joback Calculated Property |
| Cp,gas | 928.06 | J/mol×K | 1001.35 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to o-Toluic acid, tridec-2-ynyl ester.
Sources
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