- InChI
- InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
- InChI Key
- MVDPTWHTUYDLTL-UHFFFAOYSA-N
- Formula
- C12H16O2
- SMILES
- Cc1ccc(OC(=O)CC(C)C)cc1
- Molecular Weight1
- 192.25
- CAS
- 55066-56-3
- Other Names
-
- Isovaleric acid p-tolyl ester
- Butanoic acid, 3-methyl-, 4-methylphenyl ester
- p-Tolyl-3-methylbutyrate
- p-tolyl isovalerate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -385.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.28 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.947 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Inp | 1389.00 | NIST | |
| I | [1898.00; 1898.00] |
|
|
| I | 1898.00 | NIST | |
| I | 1898.00 | NIST | |
| Tboil | 493.26 | K | Relay (1.0) Calculated Property |
| Tc | 733.46 | K | Relay (1.0) Calculated Property |
| Tfus | 275.85 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [389.19; 470.02] | J/mol×K | [563.60; 772.54] |
|
| Cp,gas | 389.19 | J/mol×K | 563.60 | Joback Calculated Property |
| Cp,gas | 404.83 | J/mol×K | 598.42 | Joback Calculated Property |
| Cp,gas | 419.58 | J/mol×K | 633.25 | Joback Calculated Property |
| Cp,gas | 433.45 | J/mol×K | 668.07 | Joback Calculated Property |
| Cp,gas | 446.47 | J/mol×K | 702.89 | Joback Calculated Property |
| Cp,gas | 458.65 | J/mol×K | 737.71 | Joback Calculated Property |
| Cp,gas | 470.02 | J/mol×K | 772.54 | Joback Calculated Property |
| η | [0.0001538; 0.0033111] | Pa×s | [291.27; 563.60] |
|
| η | 0.0033111 | Pa×s | 291.27 | Joback Calculated Property |
| η | 0.0014063 | Pa×s | 336.66 | Joback Calculated Property |
| η | 0.0007320 | Pa×s | 382.05 | Joback Calculated Property |
| η | 0.0004377 | Pa×s | 427.43 | Joback Calculated Property |
| η | 0.0002889 | Pa×s | 472.82 | Joback Calculated Property |
| η | 0.0002051 | Pa×s | 518.21 | Joback Calculated Property |
| η | 0.0001538 | Pa×s | 563.60 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to p-Cresyl isovalerate.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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