- InChI
- InChI=1S/C9H17ClO2/c1-3-5-8(2)12-9(11)6-4-7-10/h8H,3-7H2,1-2H3
- InChI Key
- IYOPZDQEJWNAAM-UHFFFAOYSA-N
- Formula
- C9H17ClO2
- SMILES
- CCCC(C)OC(=O)CCCCl
- Molecular Weight1
- 192.69
- Other Names
-
- Butanoic acid, 4-chloro, 1-methylbutyl ester
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -597.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.05 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.737 | Crippen Calculated Property | |
| McVol | 157.350 | ml/mol | McGowan Calculated Property |
| Inp | [1216.00; 1249.00] |
|
|
| Inp | 1220.00 | NIST | |
| Inp | 1216.00 | NIST | |
| Inp | 1240.00 | NIST | |
| Inp | 1229.00 | NIST | |
| Inp | 1224.00 | NIST | |
| Inp | 1249.00 | NIST | |
| Inp | 1220.00 | NIST | |
| I | [1615.00; 1644.00] |
|
|
| I | 1628.00 | NIST | |
| I | 1644.00 | NIST | |
| I | 1615.00 | NIST | |
| I | 1619.00 | NIST | |
| Tboil | 471.69 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [347.24; 419.24] | J/mol×K | [500.73; 680.62] |
|
| Cp,gas | 347.24 | J/mol×K | 500.73 | Joback Calculated Property |
| Cp,gas | 360.65 | J/mol×K | 530.71 | Joback Calculated Property |
| Cp,gas | 373.49 | J/mol×K | 560.69 | Joback Calculated Property |
| Cp,gas | 385.76 | J/mol×K | 590.68 | Joback Calculated Property |
| Cp,gas | 397.47 | J/mol×K | 620.66 | Joback Calculated Property |
| Cp,gas | 408.63 | J/mol×K | 650.64 | Joback Calculated Property |
| Cp,gas | 419.24 | J/mol×K | 680.62 | Joback Calculated Property |
| η | [0.0002121; 0.0074775] | Pa×s | [248.44; 500.73] |
|
| η | 0.0074775 | Pa×s | 248.44 | Joback Calculated Property |
| η | 0.0026868 | Pa×s | 290.49 | Joback Calculated Property |
| η | 0.0012506 | Pa×s | 332.54 | Joback Calculated Property |
| η | 0.0006912 | Pa×s | 374.58 | Joback Calculated Property |
| η | 0.0004306 | Pa×s | 416.63 | Joback Calculated Property |
| η | 0.0002925 | Pa×s | 458.68 | Joback Calculated Property |
| η | 0.0002121 | Pa×s | 500.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chlorobutyric 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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