- InChI
- InChI=1S/C13H18O2/c1-4-11-6-5-7-12(9-11)15-13(14)8-10(2)3/h5-7,9-10H,4,8H2,1-3H3
- InChI Key
- DBUQPICDBLXPOV-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CCc1cccc(OC(=O)CC(C)C)c1
- Molecular Weight1
- 206.29
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.6115 | Relay (1.0) Calculated Property | |
| ΔfG° | -151.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -413.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.200 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2189.73 | kPa | Joback Calculated Property |
| Inp | 1504.00 | NIST | |
| Tboil | 502.86 | K | Relay (1.0) Calculated Property |
| Tc | 742.80 | K | Relay (1.0) Calculated Property |
| Tfus | 240.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.651 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [242.58; 577.09] | 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 | -4.80800e+00 | |||
| Coefficient B | 1.05156e+00 | |||
| Coefficient C | -5.56160e-04 | |||
| Coefficient D | 8.65000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 242.58 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 301.43 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 354.23 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 401.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 442.73 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 478.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 510.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 536.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 559.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 577.09 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0031372; 0.0001692] | Pa×s | [302.54; 554.51] |
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 | -1.21907e+01 | |||
| Coefficient B | 1.94422e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 302.54 | |||
| Temperature range, max. | 554.51 | |||
| η | 0.0031372 | Pa×s | 302.54 | Calculated Property |
| η | 0.0018203 | Pa×s | 330.54 | Calculated Property |
| η | 0.0011499 | Pa×s | 358.53 | Calculated Property |
| η | 0.0007764 | Pa×s | 386.53 | Calculated Property |
| η | 0.0005528 | Pa×s | 414.53 | Calculated Property |
| η | 0.0004109 | Pa×s | 442.53 | Calculated Property |
| η | 0.0003163 | Pa×s | 470.52 | Calculated Property |
| η | 0.0002508 | Pa×s | 498.52 | Calculated Property |
| η | 0.0002038 | Pa×s | 526.52 | Calculated Property |
| η | 0.0001692 | Pa×s | 554.51 | Calculated Property |
Similar Compounds
Find more compounds similar to Isovaleric acid, 3-ethylphenyl ester.
Sources
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