- InChI
- InChI=1S/C13H16O2/c1-10(2)8-9-15-13(14)12-7-5-4-6-11(12)3/h4-8H,9H2,1-3H3
- InChI Key
- SYERZKWLUILPOH-UHFFFAOYSA-N
- Formula
- C13H16O2
- SMILES
- CC(C)=CCOC(=O)c1ccccc1C
- Molecular Weight1
- 204.26
- Other Names
-
- o-toluylic acid, 3-methylbut-2-enyl 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° | -0.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -223.96 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.66 | kJ/mol | Joback Calculated Property |
| log10WS | -3.72 | Crippen Calculated Property | |
| logPoct/wat | 3.118 | Crippen Calculated Property | |
| McVol | 173.410 | ml/mol | McGowan Calculated Property |
| Pc | 2386.52 | kPa | Joback Calculated Property |
| Inp | [1573.80; 1573.80] |
|
|
| Inp | 1573.80 | NIST | |
| Inp | 1573.80 | NIST | |
| Tboil | 608.83 | K | Joback Calculated Property |
| Tc | 824.83 | K | Joback Calculated Property |
| Tfus | 328.33 | K | Joback Calculated Property |
| Vc | 0.660 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [422.38; 501.08] | J/mol×K | [608.83; 824.83] |
|
| Cp,gas | 422.38 | J/mol×K | 608.83 | Joback Calculated Property |
| Cp,gas | 437.67 | J/mol×K | 644.83 | Joback Calculated Property |
| Cp,gas | 452.04 | J/mol×K | 680.83 | Joback Calculated Property |
| Cp,gas | 465.53 | J/mol×K | 716.83 | Joback Calculated Property |
| Cp,gas | 478.17 | J/mol×K | 752.83 | Joback Calculated Property |
| Cp,gas | 490.01 | J/mol×K | 788.83 | Joback Calculated Property |
| Cp,gas | 501.08 | J/mol×K | 824.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to o-Toluic acid, 3-methylbut-2-enyl ester.
Sources
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