- InChI
- InChI=1S/C9H18O2/c1-6-7(2)11-8(10)9(3,4)5/h7H,6H2,1-5H3
- InChI Key
- DTXXVVZDBVWESG-UHFFFAOYSA-N
- Formula
- C9H18O2
- SMILES
- CCC(C)OC(=O)C(C)(C)C
- Molecular Weight1
- 158.24
- 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).
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -587.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.65 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.374 | Crippen Calculated Property | |
| McVol | 145.110 | ml/mol | McGowan Calculated Property |
| Inp | [904.00; 904.00] |
|
|
| Inp | 904.00 | NIST | |
| Inp | 904.00 | NIST | |
| I | 1044.00 | NIST | |
| Tboil | 415.56 | K | Relay (1.0) Calculated Property |
| Tfus | 190.26 | 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 | [210.97; 493.76] | 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 | -6.03900e+00 | |||
| Coefficient B | 9.35800e-01 | |||
| Coefficient C | -5.46200e-04 | |||
| Coefficient D | 1.10200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 210.97 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 261.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 306.52 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 346.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 381.05 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 411.31 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 437.37 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 459.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 478.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 493.76 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0159328; 0.0002340] | Pa×s | [220.94; 451.56] |
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 | -1.24039e+01 | |||
| Coefficient B | 1.82596e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 220.94 | |||
| Temperature range, max. | 451.56 | |||
| η | 0.0159328 | Pa×s | 220.94 | Calculated Property |
| η | 0.0067495 | Pa×s | 246.56 | Calculated Property |
| η | 0.0033612 | Pa×s | 272.19 | Calculated Property |
| η | 0.0018872 | Pa×s | 297.81 | Calculated Property |
| η | 0.0011610 | Pa×s | 323.44 | Calculated Property |
| η | 0.0007671 | Pa×s | 349.06 | Calculated Property |
| η | 0.0005364 | Pa×s | 374.69 | Calculated Property |
| η | 0.0003927 | Pa×s | 400.31 | Calculated Property |
| η | 0.0002984 | Pa×s | 425.94 | Calculated Property |
| η | 0.0002340 | Pa×s | 451.56 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2,2-dimethyl, 1-methylpropyl 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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