- 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.
- Ip : 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 | -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 | |
| Ip | [1615.00; 1644.00] |
|
|
| Ip | 1628.00 | NIST | |
| Ip | 1644.00 | NIST | |
| Ip | 1615.00 | NIST | |
| Ip | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [225.83; 500.57] | 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 | 3.13250e+01 | |||
| Coefficient B | 8.16740e-01 | |||
| Coefficient C | -3.94800e-04 | |||
| Coefficient D | 4.73000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 225.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 272.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 315.57 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 353.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 387.92 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 417.95 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 444.08 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 466.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 485.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 500.57 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0074775; 0.0002536] | Pa×s | [248.44; 476.44] |
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 | -1.19669e+01 | |||
| Coefficient B | 1.75674e+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. | 248.44 | |||
| Temperature range, max. | 476.44 | |||
| η | 0.0074775 | Pa×s | 248.44 | Calculated Property |
| η | 0.0038868 | Pa×s | 273.77 | Calculated Property |
| η | 0.0022572 | Pa×s | 299.11 | Calculated Property |
| η | 0.0014269 | Pa×s | 324.44 | Calculated Property |
| η | 0.0009640 | Pa×s | 349.77 | Calculated Property |
| η | 0.0006867 | Pa×s | 375.10 | Calculated Property |
| η | 0.0005106 | Pa×s | 400.44 | Calculated Property |
| η | 0.0003933 | Pa×s | 425.77 | Calculated Property |
| η | 0.0003120 | Pa×s | 451.10 | Calculated Property |
| η | 0.0002536 | Pa×s | 476.44 | 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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