- InChI
- InChI=1S/C10H18O2/c1-5-6-9(4)12-10(11)7-8(2)3/h7,9H,5-6H2,1-4H3
- InChI Key
- XVLXJODMJPDWEI-UHFFFAOYSA-N
- Formula
- C10H18O2
- SMILES
- CCCC(C)OC(=O)C=C(C)C
- Molecular Weight1
- 170.25
- CAS
- 150462-84-3
- Other Names
-
- 2-Pentanol, (E)-3-methyl-2-butenoate
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -494.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.18 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.684 | Crippen Calculated Property | |
| McVol | 154.900 | ml/mol | McGowan Calculated Property |
| Inp | [1049.00; 1049.00] |
|
|
| Inp | 1049.00 | NIST | |
| Inp | 1049.00 | NIST | |
| Tboil | 452.67 | 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 | [219.79; 513.03] | 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 | 3.65200e+00 | |||
| Coefficient B | 9.24880e-01 | |||
| Coefficient C | -5.14900e-04 | |||
| Coefficient D | 9.94000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 219.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 270.81 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 316.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 357.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 393.07 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 424.60 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 452.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 475.73 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 495.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 513.03 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-2-butenoic acid, 2-pentyl 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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