- InChI
- InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
- InChI Key
- OHLRLMWUFVDREV-UHFFFAOYSA-N
- Formula
- C6H9ClO3
- SMILES
- CCOC(=O)CC(=O)CCl
- Molecular Weight1
- 164.59
- CAS
- 638-07-3
- Other Names
-
- 4-Chloroacetoacetic acid ethyl ester
- Acetoacetic acid, 4-chloro-, ethyl ester
- Ethyl 4-chloroacetoacetate
- Ethyl «gamma»-chloroacetoacetate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4825 | Relay (1.0) Calculated Property | |
| ΔfG° | -451.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -644.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.73 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.99 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.747 | Crippen Calculated Property | |
| McVol | 116.650 | ml/mol | McGowan Calculated Property |
| Pc | 3217.33 | kPa | Joback Calculated Property |
| Tboil | 481.39 | K | Relay (1.0) Calculated Property |
| Tc | 680.80 | K | Relay (1.0) Calculated Property |
| Tfus | 265.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.423 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 388.20 | K | 1.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [163.43; 334.27] | 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 | 4.30930e+01 | |||
| Coefficient B | 4.97820e-01 | |||
| Coefficient C | -2.09700e-04 | |||
| Coefficient D | 3.06000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 163.43 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 193.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 220.08 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 244.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 265.98 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 284.93 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 301.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 314.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 325.89 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 334.27 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0055243; 0.0003359] | Pa×s | [265.15; 474.52] |
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 | -1.15446e+01 | |||
| Coefficient B | 1.68263e+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. | 265.15 | |||
| Temperature range, max. | 474.52 | |||
| η | 0.0055243 | Pa×s | 265.15 | Calculated Property |
| η | 0.0033111 | Pa×s | 288.41 | Calculated Property |
| η | 0.0021422 | Pa×s | 311.68 | Calculated Property |
| η | 0.0014723 | Pa×s | 334.94 | Calculated Property |
| η | 0.0010625 | Pa×s | 358.21 | Calculated Property |
| η | 0.0007978 | Pa×s | 381.47 | Calculated Property |
| η | 0.0006191 | Pa×s | 404.73 | Calculated Property |
| η | 0.0004939 | Pa×s | 428.00 | Calculated Property |
| η | 0.0004033 | Pa×s | 451.26 | Calculated Property |
| η | 0.0003359 | Pa×s | 474.52 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 4-chloro-3-oxo-, ethyl ester.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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