- InChI
- InChI=1S/C18H18O3/c1-14(2)12-18(19)21-17-10-8-16(9-11-17)20-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
- InChI Key
- GGRWKPRIFNOMKV-UHFFFAOYSA-N
- Formula
- C18H18O3
- SMILES
-
CC(C)=CC(=O)Oc1ccc(OCc2ccccc2)
cc1 - Molecular Weight1
- 282.34
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -284.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.39 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.08 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.137 | Crippen Calculated Property | |
| McVol | 225.970 | ml/mol | McGowan Calculated Property |
| Inp | [2313.00; 2313.00] |
|
|
| Inp | 2313.00 | NIST | |
| Inp | 2313.00 | NIST | |
| Tboil | 639.01 | K | Relay (1.0) Calculated Property |
| Tfus | 343.71 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, 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 | [293.26; 703.63] | 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 | -2.99490e+01 | |||
| Coefficient B | 1.39844e+00 | |||
| Coefficient C | -8.31260e-04 | |||
| Coefficient D | 1.66400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 293.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 368.12 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 434.43 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 492.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 543.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 587.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 624.79 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 656.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 682.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 703.63 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methylbut-2-enoic acid, 4-benzyloxyphenyl 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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