- InChI
- InChI=1S/C13H18O3/c1-4-10(5-2)13(14)16-12-8-6-7-11(9-12)15-3/h6-10H,4-5H2,1-3H3
- InChI Key
- ASTOKKAZNWLZJY-UHFFFAOYSA-N
- Formula
- C13H18O3
- SMILES
- CCC(CC)C(=O)Oc1cccc(OC)c1
- Molecular Weight1
- 222.28
- 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.
- 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 | -512.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.19 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.037 | Crippen Calculated Property | |
| McVol | 183.580 | ml/mol | McGowan Calculated Property |
| Inp | [1642.00; 1642.00] |
|
|
| Inp | 1642.00 | NIST | |
| Inp | 1642.00 | NIST | |
| Tboil | 550.47 | K | Relay (1.0) Calculated Property |
| Tc | 765.01 | K | Relay (1.0) Calculated Property |
| Tfus | 284.39 | 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 | [257.98; 595.59] | 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 | 2.06920e+01 | |||
| Coefficient B | 9.88360e-01 | |||
| Coefficient C | -4.45160e-04 | |||
| Coefficient D | 3.17000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 257.98 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 316.04 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 368.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 416.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 458.39 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 495.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 527.78 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 555.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 577.69 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 595.59 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0021556; 0.0001407] | Pa×s | [324.77; 568.79] |
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 | -1.25020e+01 | |||
| Coefficient B | 2.06631e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 324.77 | |||
| Temperature range, max. | 568.79 | |||
| η | 0.0021556 | Pa×s | 324.77 | Calculated Property |
| η | 0.0013203 | Pa×s | 351.88 | Calculated Property |
| η | 0.0008674 | Pa×s | 379.00 | Calculated Property |
| η | 0.0006028 | Pa×s | 406.11 | Calculated Property |
| η | 0.0004384 | Pa×s | 433.22 | Calculated Property |
| η | 0.0003310 | Pa×s | 460.34 | Calculated Property |
| η | 0.0002579 | Pa×s | 487.45 | Calculated Property |
| η | 0.0002063 | Pa×s | 514.56 | Calculated Property |
| η | 0.0001687 | Pa×s | 541.68 | Calculated Property |
| η | 0.0001407 | Pa×s | 568.79 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Ethylbutyric acid, 3-methoxyphenyl ester.
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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