- InChI
- InChI=1S/C6H9ClO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
- InChI Key
- RDULEYWUGKOCMR-UHFFFAOYSA-N
- Formula
- C6H9ClO3
- SMILES
- CCOC(=O)C(Cl)C(C)=O
- Molecular Weight1
- 164.59
- CAS
- 609-15-4
- Other Names
-
- Acetoacetic acid, 2-chloro-, ethyl ester
- Ethyl «alpha»-chloroacetoacetate
- Ethyl 2-chloracetoacetate
- Ethyl 2-chloro-3-oxobutanoate
- Ethyl 2-chloroacetoacetate
- 2-Chloro-3-oxobutanoic acid, ethyl ester
- 2-Chloro-3-oxobutyric acid ethyl ester
- 2-Chloroacetoacetic acid ethyl ester
- A 21960
- NSC 78426
- 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 | 0.4286 | Relay (1.0) Calculated Property | |
| ΔfG° | -454.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -651.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.746 | Crippen Calculated Property | |
| McVol | 116.650 | ml/mol | McGowan Calculated Property |
| Pc | 3246.73 | kPa | Joback Calculated Property |
| Tboil | 452.49 | K | Relay (1.0) Calculated Property |
| Tc | 660.87 | K | Relay (1.0) Calculated Property |
| Tfus | 277.76 | K | Relay (1.0) Calculated Property |
| Vc | 0.423 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 380.20 | K | 1.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [163.12; 334.81] | 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 | 4.14110e+01 | |||
| Coefficient B | 5.03740e-01 | |||
| Coefficient C | -2.12900e-04 | |||
| Coefficient D | 2.56000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 163.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 193.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 220.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 244.82 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 266.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 285.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 301.97 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 315.61 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 326.55 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 334.81 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0056534; 0.0003118] | Pa×s | [264.56; 477.19] |
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 | -1.16786e+01 | |||
| Coefficient B | 1.72045e+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. | 264.56 | |||
| Temperature range, max. | 477.19 | |||
| η | 0.0056534 | Pa×s | 264.56 | Calculated Property |
| η | 0.0033173 | Pa×s | 288.19 | Calculated Property |
| η | 0.0021102 | Pa×s | 311.81 | Calculated Property |
| η | 0.0014307 | Pa×s | 335.44 | Calculated Property |
| η | 0.0010209 | Pa×s | 359.06 | Calculated Property |
| η | 0.0007595 | Pa×s | 382.69 | Calculated Property |
| η | 0.0005848 | Pa×s | 406.31 | Calculated Property |
| η | 0.0004634 | Pa×s | 429.94 | Calculated Property |
| η | 0.0003762 | Pa×s | 453.56 | Calculated Property |
| η | 0.0003118 | Pa×s | 477.19 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-chloro-3-oxo-, ethyl ester.
Sources
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