- InChI
- InChI=1S/C13H16O2/c1-2-10-6-8-11(9-7-10)13(14)15-12-4-3-5-12/h6-9,12H,2-5H2,1H3
- InChI Key
- LZFCLOXJWLIITN-UHFFFAOYSA-N
- Formula
- C13H16O2
- SMILES
- CCc1ccc(C(=O)OC2CCC2)cc1
- Molecular Weight1
- 204.26
- 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).
- 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 | -346.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.66 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.958 | Crippen Calculated Property | |
| McVol | 166.850 | ml/mol | McGowan Calculated Property |
| Inp | [1641.20; 1641.20] |
|
|
| Inp | 1641.20 | NIST | |
| Inp | 1641.20 | NIST | |
| Tboil | 564.15 | K | Relay (1.0) Calculated Property |
| Tfus | 230.18 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [214.56; 558.07] | 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 | -5.84890e+01 | |||
| Coefficient B | 1.18692e+00 | |||
| Coefficient C | -7.26760e-04 | |||
| Coefficient D | 1.56400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 214.56 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 277.38 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 332.89 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 381.57 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 423.92 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 460.44 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 491.62 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 517.96 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 539.94 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 558.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0023300; 0.0003025] | Pa×s | [331.96; 574.84] |
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 | -1.08936e+01 | |||
| Coefficient B | 1.60393e+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. | 331.96 | |||
| Temperature range, max. | 574.84 | |||
| η | 0.0023300 | Pa×s | 331.96 | Calculated Property |
| η | 0.0016203 | Pa×s | 358.95 | Calculated Property |
| η | 0.0011855 | Pa×s | 385.93 | Calculated Property |
| η | 0.0009035 | Pa×s | 412.92 | Calculated Property |
| η | 0.0007120 | Pa×s | 439.91 | Calculated Property |
| η | 0.0005767 | Pa×s | 466.89 | Calculated Property |
| η | 0.0004780 | Pa×s | 493.88 | Calculated Property |
| η | 0.0004040 | Pa×s | 520.86 | Calculated Property |
| η | 0.0003471 | Pa×s | 547.85 | Calculated Property |
| η | 0.0003025 | Pa×s | 574.84 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Ethylbenzoic acid, cyclobutyl 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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