- InChI
- InChI=1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2
- InChI Key
- CDIIZULDSLKBKV-UHFFFAOYSA-N
- Formula
- C4H6Cl2O
- SMILES
- O=C(Cl)CCCCl
- Molecular Weight1
- 141.00
- Other Names
-
- 4-Chlorobutyl chloride
- 4-Chlorobutyroyl chloride
- Butanoyl chloride, 4-chloro-
- «gamma»-Chloro-n-butyryl chloride
- «gamma»-Chlorobutyryl chloride
- 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.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -290.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.48 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.771 | Crippen Calculated Property | |
| McVol | 93.270 | ml/mol | McGowan Calculated Property |
| Inp | [959.70; 959.70] |
|
|
| Inp | 959.70 | NIST | |
| Inp | 959.70 | NIST | |
| Tboil | 446.70 | K | NIST |
| Tfus | 224.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
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 | [118.07; 231.25] | 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 | 3.23930e+01 | |||
| Coefficient B | 3.69400e-01 | |||
| Coefficient C | -2.15900e-04 | |||
| Coefficient D | 4.53600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 118.07 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 138.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 155.87 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 171.63 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 185.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 197.58 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 208.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 217.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 224.76 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 231.25 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0058809; 0.0003835] | Pa×s | [224.15; 430.76] |
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 | -1.08283e+01 | |||
| Coefficient B | 1.27591e+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. | 224.15 | |||
| Temperature range, max. | 430.76 | |||
| η | 0.0058809 | Pa×s | 224.15 | Calculated Property |
| η | 0.0034656 | Pa×s | 247.11 | Calculated Property |
| η | 0.0022344 | Pa×s | 270.06 | Calculated Property |
| η | 0.0015431 | Pa×s | 293.02 | Calculated Property |
| η | 0.0011246 | Pa×s | 315.98 | Calculated Property |
| η | 0.0008555 | Pa×s | 338.94 | Calculated Property |
| η | 0.0006738 | Pa×s | 361.89 | Calculated Property |
| η | 0.0005460 | Pa×s | 384.85 | Calculated Property |
| η | 0.0004530 | Pa×s | 407.81 | Calculated Property |
| η | 0.0003835 | Pa×s | 430.76 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-CHLOROBUTYRYL CHLORIDE.
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)
- 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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