- 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [221.36; 525.50] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -3.89900e+00 | |||
| Coefficient B | 9.56560e-01 | |||
| Coefficient C | -5.01760e-04 | |||
| Coefficient D | 7.46000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 221.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 275.01 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 323.15 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 366.01 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 403.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 436.83 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 465.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 489.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 509.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 525.50 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0033111; 0.0001767] | Pa×s | [291.27; 540.78] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.20622e+01 | |||
| Coefficient B | 1.85006e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 291.27 | |||
| Temperature range, max. | 540.78 | |||
| η | 0.0033111 | Pa×s | 291.27 | Calculated Property |
| η | 0.0019065 | Pa×s | 318.99 | Calculated Property |
| η | 0.0011991 | Pa×s | 346.72 | Calculated Property |
| η | 0.0008077 | Pa×s | 374.44 | Calculated Property |
| η | 0.0005746 | Pa×s | 402.16 | Calculated Property |
| η | 0.0004271 | Pa×s | 429.88 | Calculated Property |
| η | 0.0003291 | Pa×s | 457.61 | Calculated Property |
| η | 0.0002612 | Pa×s | 485.33 | Calculated Property |
| η | 0.0002126 | Pa×s | 513.05 | Calculated Property |
| η | 0.0001767 | Pa×s | 540.78 | 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
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