- InChI
- InChI=1S/C9H17ClO2/c1-7(2)8(3)12-9(11)5-4-6-10/h7-8H,4-6H2,1-3H3
- InChI Key
- UIZNZCHJGZHQLN-UHFFFAOYSA-N
- Formula
- C9H17ClO2
- SMILES
- CC(C)C(C)OC(=O)CCCCl
- Molecular Weight1
- 192.69
- Other Names
-
- Butanoic acid, 4-chloro, 1,2-dimethylpropyl 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -598.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.12 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.593 | Crippen Calculated Property | |
| McVol | 157.350 | ml/mol | McGowan Calculated Property |
| Inp | [1201.00; 1247.00] |
|
|
| Inp | 1204.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1227.00 | NIST | |
| Inp | 1212.00 | NIST | |
| Inp | 1208.00 | NIST | |
| Inp | 1247.00 | NIST | |
| Inp | 1247.00 | NIST | |
| I | [1600.00; 1621.00] |
|
|
| I | 1604.00 | NIST | |
| I | 1621.00 | NIST | |
| I | 1600.00 | NIST | |
| I | 1600.00 | NIST | |
| Tboil | 475.31 | 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 | [225.52; 501.10] | 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 | 2.96430e+01 | |||
| Coefficient B | 8.22660e-01 | |||
| Coefficient C | -3.98000e-04 | |||
| Coefficient D | 4.68000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 225.52 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 272.94 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 315.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 354.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 388.52 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 418.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 444.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 467.19 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 485.90 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 501.10 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0121129; 0.0002358] | Pa×s | [233.44; 478.76] |
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 | -1.21009e+01 | |||
| Coefficient B | 1.79456e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 233.44 | |||
| Temperature range, max. | 478.76 | |||
| η | 0.0121129 | Pa×s | 233.44 | Calculated Property |
| η | 0.0054222 | Pa×s | 260.70 | Calculated Property |
| η | 0.0028261 | Pa×s | 287.95 | Calculated Property |
| η | 0.0016487 | Pa×s | 315.21 | Calculated Property |
| η | 0.0010480 | Pa×s | 342.47 | Calculated Property |
| η | 0.0007122 | Pa×s | 369.73 | Calculated Property |
| η | 0.0005103 | Pa×s | 396.98 | Calculated Property |
| η | 0.0003817 | Pa×s | 424.24 | Calculated Property |
| η | 0.0002957 | Pa×s | 451.50 | Calculated Property |
| η | 0.0002358 | Pa×s | 478.76 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chlorobutyric acid, 3-methylbutyl-2 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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