- InChI
- InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3
- InChI Key
- UPPSFGGDKACIKP-UHFFFAOYSA-N
- Formula
- C11H14O2
- SMILES
- Cc1ccc(OC(=O)C(C)C)cc1
- Molecular Weight1
- 178.23
- CAS
- 103-93-5
- Other Names
-
- Propanoic acid, 2-methyl-, 4-methylphenyl ester
- Isobutyric acid, p-tolyl ester
- p-Cresyl isobutyrate
- p-Methylphenyl isobutyrate
- para-Tolyl isobutyrate
- Paracresyl isobutyrate
- 4-Methylphenyl 2-methylpropanoate
- 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 | -358.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.32 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.556 | Crippen Calculated Property | |
| McVol | 149.530 | ml/mol | McGowan Calculated Property |
| Inp | [1289.00; 1291.00] |
|
|
| Inp | 1289.00 | NIST | |
| Inp | 1289.10 | NIST | |
| Inp | 1291.00 | NIST | |
| Inp | 1291.00 | NIST | |
| Inp | 1289.00 | NIST | |
| I | [1763.00; 1763.00] |
|
|
| I | 1763.00 | NIST | |
| I | 1763.00 | NIST | |
| I | 1763.00 | NIST | |
| Tboil | 493.59 | K | Relay (1.0) Calculated Property |
| Tc | 712.32 | K | Relay (1.0) Calculated Property |
| Tfus | 281.92 | 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 | [200.15; 473.91] | 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 | -2.99000e+00 | |||
| Coefficient B | 8.61560e-01 | |||
| Coefficient C | -4.47360e-04 | |||
| Coefficient D | 6.27000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 200.15 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 248.60 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 292.07 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 330.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 364.91 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 394.67 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 420.25 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 441.85 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 459.67 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 473.91 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0034553; 0.0001826] | Pa×s | [280.00; 527.15] |
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 | -1.19389e+01 | |||
| Coefficient B | 1.75590e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 280.00 | |||
| Temperature range, max. | 527.15 | |||
| η | 0.0034553 | Pa×s | 280.00 | Calculated Property |
| η | 0.0019735 | Pa×s | 307.46 | Calculated Property |
| η | 0.0012356 | Pa×s | 334.92 | Calculated Property |
| η | 0.0008305 | Pa×s | 362.38 | Calculated Property |
| η | 0.0005903 | Pa×s | 389.84 | Calculated Property |
| η | 0.0004389 | Pa×s | 417.30 | Calculated Property |
| η | 0.0003385 | Pa×s | 444.77 | Calculated Property |
| η | 0.0002691 | Pa×s | 472.23 | Calculated Property |
| η | 0.0002193 | Pa×s | 499.69 | Calculated Property |
| η | 0.0001826 | Pa×s | 527.15 | Calculated Property |
Similar Compounds
Find more compounds similar to p-Tolyl isobutyrate.
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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