- InChI
- InChI=1S/C6H10Cl2O2/c1-2-3-5(8)10-6(9)4-7/h5H,2-4H2,1H3
- InChI Key
- KXHRHLNXCBLCOB-UHFFFAOYSA-N
- Formula
- C6H10Cl2O2
- SMILES
- CCCC(Cl)OC(=O)CCl
- Molecular Weight1
- 185.05
- Other Names
-
- 1-Butanol, 1-chloro, chloroacetate
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -557.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.53 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.133 | Crippen Calculated Property | |
| McVol | 127.320 | ml/mol | McGowan Calculated Property |
| Inp | [1102.00; 1113.00] |
|
|
| Inp | 1113.00 | NIST | |
| Inp | 1113.00 | NIST | |
| Inp | 1103.00 | NIST | |
| Inp | 1102.00 | NIST | |
| Inp | 1106.00 | NIST | |
| I | [1669.00; 1709.00] |
|
|
| I | 1674.00 | NIST | |
| I | 1709.00 | NIST | |
| I | 1674.00 | NIST | |
| I | 1669.00 | NIST | |
| I | 1701.00 | NIST | |
| I | 1709.00 | NIST | |
| Tboil | 462.88 | K | Relay (1.0) Calculated Property |
| Tfus | 221.60 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [175.60; 354.06] | 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 | 4.69430e+01 | |||
| Coefficient B | 5.38520e-01 | |||
| Coefficient C | -2.52000e-04 | |||
| Coefficient D | 2.06000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 175.60 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 206.83 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 235.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 260.36 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 282.78 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 302.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 319.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 333.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 345.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 354.06 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0069060; 0.0002895] | Pa×s | [244.55; 462.65] |
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 | -1.17044e+01 | |||
| Coefficient B | 1.64558e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 244.55 | |||
| Temperature range, max. | 462.65 | |||
| η | 0.0069060 | Pa×s | 244.55 | Calculated Property |
| η | 0.0037649 | Pa×s | 268.78 | Calculated Property |
| η | 0.0022691 | Pa×s | 293.02 | Calculated Property |
| η | 0.0014776 | Pa×s | 317.25 | Calculated Property |
| η | 0.0010226 | Pa×s | 341.48 | Calculated Property |
| η | 0.0007431 | Pa×s | 365.71 | Calculated Property |
| η | 0.0005618 | Pa×s | 389.95 | Calculated Property |
| η | 0.0004389 | Pa×s | 414.18 | Calculated Property |
| η | 0.0003523 | Pa×s | 438.41 | Calculated Property |
| η | 0.0002895 | Pa×s | 462.65 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-chlorobutyl chloroacetate.
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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