- InChI
- InChI=1S/C15H20O2/c1-2-3-5-12-8-10-13(11-9-12)15(16)17-14-6-4-7-14/h8-11,14H,2-7H2,1H3
- InChI Key
- ZTHKVMBWGQYZRK-UHFFFAOYSA-N
- Formula
- C15H20O2
- SMILES
- CCCCc1ccc(C(=O)OC2CCC2)cc1
- Molecular Weight1
- 232.32
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 |
|---|---|---|---|
| ΔfusH° | 28.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.739 | Crippen Calculated Property | |
| McVol | 195.030 | ml/mol | McGowan Calculated Property |
| Inp | [1857.40; 1857.40] |
|
|
| Inp | 1857.40 | NIST | |
| Inp | 1857.40 | NIST | |
| Tboil | 595.05 | K | Relay (1.0) Calculated Property |
| Tfus | 236.13 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 | [256.99; 661.25] | 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 | -6.03070e+01 | |||
| Coefficient B | 1.37692e+00 | |||
| Coefficient C | -8.35560e-04 | |||
| Coefficient D | 1.80200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 256.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 330.22 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 395.04 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 452.03 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 501.75 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 544.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 581.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 612.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 639.33 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 661.25 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0022269; 0.0002794] | Pa×s | [354.50; 601.41] |
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 | -1.11629e+01 | |||
| Coefficient B | 1.79225e+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. | 354.50 | |||
| Temperature range, max. | 601.41 | |||
| η | 0.0022269 | Pa×s | 354.50 | Calculated Property |
| η | 0.0015487 | Pa×s | 381.93 | Calculated Property |
| η | 0.0011308 | Pa×s | 409.37 | Calculated Property |
| η | 0.0008590 | Pa×s | 436.80 | Calculated Property |
| η | 0.0006740 | Pa×s | 464.24 | Calculated Property |
| η | 0.0005434 | Pa×s | 491.67 | Calculated Property |
| η | 0.0004482 | Pa×s | 519.11 | Calculated Property |
| η | 0.0003769 | Pa×s | 546.54 | Calculated Property |
| η | 0.0003222 | Pa×s | 573.98 | Calculated Property |
| η | 0.0002794 | Pa×s | 601.41 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-butylbenzoic 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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