- InChI
- InChI=1S/C9H17ClO2/c1-4-6-7(3)12-9(11)8(10)5-2/h7-8H,4-6H2,1-3H3
- InChI Key
- ODOVYRBBGGVALP-UHFFFAOYSA-N
- Formula
- C9H17ClO2
- SMILES
- CCCC(C)OC(=O)C(Cl)CC
- Molecular Weight1
- 192.68
- 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 | -624.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.01 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.736 | Crippen Calculated Property | |
| McVol | 157.350 | ml/mol | McGowan Calculated Property |
| Inp | [1133.00; 1158.00] |
|
|
| Inp | 1138.00 | NIST | |
| Inp | 1133.00 | NIST | |
| Inp | 1158.00 | NIST | |
| Inp | 1149.00 | NIST | |
| Inp | 1145.00 | NIST | |
| I | [1450.00; 1474.00] |
|
|
| I | 1458.00 | NIST | |
| I | 1474.00 | NIST | |
| I | 1453.00 | NIST | |
| I | 1450.00 | NIST | |
| I | 1458.00 | NIST | |
| Tboil | 452.38 | 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 | [347.46; 421.09] | J/mol×K | [500.29; 683.94] |
|
| Cp,gas | 347.46 | J/mol×K | 500.29 | Joback Calculated Property |
| Cp,gas | 361.22 | J/mol×K | 530.90 | Joback Calculated Property |
| Cp,gas | 374.37 | J/mol×K | 561.51 | Joback Calculated Property |
| Cp,gas | 386.93 | J/mol×K | 592.11 | Joback Calculated Property |
| Cp,gas | 398.90 | J/mol×K | 622.72 | Joback Calculated Property |
| Cp,gas | 410.28 | J/mol×K | 653.33 | Joback Calculated Property |
| Cp,gas | 421.09 | J/mol×K | 683.94 | Joback Calculated Property |
| η | [0.0002007; 0.0121129] | Pa×s | [233.44; 500.29] |
|
| η | 0.0121129 | Pa×s | 233.44 | Joback Calculated Property |
| η | 0.0035397 | Pa×s | 277.91 | Joback Calculated Property |
| η | 0.0014524 | Pa×s | 322.39 | Joback Calculated Property |
| η | 0.0007397 | Pa×s | 366.87 | Joback Calculated Property |
| η | 0.0004358 | Pa×s | 411.34 | Joback Calculated Property |
| η | 0.0002847 | Pa×s | 455.81 | Joback Calculated Property |
| η | 0.0002007 | Pa×s | 500.29 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-chloro, 1-methylbutyl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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