- InChI
- InChI=1S/C15H24O2/c1-3-10(2)17-14(16)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,3-9H2,1-2H3
- InChI Key
- OTFHZSAGXXABSX-UHFFFAOYSA-N
- Formula
- C15H24O2
- SMILES
-
CCC(C)OC(=O)C12CC3CC(CC(C3)C1)
C2 - Molecular Weight1
- 236.36
- Other Names
-
- Adamantane-1-carboxylic acid, sec.-butyl ester
- 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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -593.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.24 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.545 | Crippen Calculated Property | |
| McVol | 197.070 | ml/mol | McGowan Calculated Property |
| Inp | [1631.00; 1670.00] |
|
|
| Inp | 1631.00 | NIST | |
| Inp | 1646.00 | NIST | |
| Inp | 1658.00 | NIST | |
| Inp | 1670.00 | NIST | |
| Inp | 1631.00 | NIST | |
| I | [1994.00; 2036.00] |
|
|
| I | 1994.00 | NIST | |
| I | 2015.00 | NIST | |
| I | 2036.00 | NIST | |
| Tboil | 566.72 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [262.83; 756.82] | 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 | -1.86919e+02 | |||
| Coefficient B | 2.08844e+00 | |||
| Coefficient C | -1.79220e-03 | |||
| Coefficient D | 6.47500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 262.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 356.29 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 435.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 501.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 558.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 606.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 648.22 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 685.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 721.39 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 756.82 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Adamantanecarboxylic acid, 2-butyl 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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