- InChI
- InChI=1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2
- InChI Key
- INUNLMUAPJVRME-UHFFFAOYSA-N
- Formula
- C3H4Cl2O
- SMILES
- O=C(Cl)CCCl
- Molecular Weight1
- 126.97
- CAS
- 625-36-5
- Other Names
-
- 3-Chloropropanoyl chloride
- 3-Chloropropionic acid chloride
- 3-Chloropropionyl chloride
- NSC 84180
- Propionyl chloride, 3-chloro-
- «beta»-Chloropropanoyl chloride
- «beta»-Chloropropionic acid chloride
- «beta»-Chloropropionoyl chloride
- «beta»-Chloropropionyl 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).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -262.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.52 | kJ/mol | Joback Calculated Property |
| IE | 10.60 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.381 | Crippen Calculated Property | |
| McVol | 79.180 | ml/mol | McGowan Calculated Property |
| Inp | [841.90; 841.90] |
|
|
| Inp | 841.90 | NIST | |
| Inp | 841.90 | NIST | |
| Tboil | 417.20 | K | NIST |
| Tfus | 228.64 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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 | [96.86; 179.66] | 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 | 3.33020e+01 | |||
| Coefficient B | 2.74400e-01 | |||
| Coefficient C | -1.61500e-04 | |||
| Coefficient D | 3.34600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 96.86 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 111.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 124.79 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 136.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 146.57 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 155.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 163.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 169.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 175.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 179.66 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0034494; 0.0003733] | Pa×s | [233.34; 415.96] |
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 | -1.07340e+01 | |||
| Coefficient B | 1.18175e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 233.34 | |||
| Temperature range, max. | 415.96 | |||
| η | 0.0034494 | Pa×s | 233.34 | Calculated Property |
| η | 0.0023003 | Pa×s | 253.63 | Calculated Property |
| η | 0.0016289 | Pa×s | 273.92 | Calculated Property |
| η | 0.0012097 | Pa×s | 294.21 | Calculated Property |
| η | 0.0009335 | Pa×s | 314.50 | Calculated Property |
| η | 0.0007434 | Pa×s | 334.80 | Calculated Property |
| η | 0.0006076 | Pa×s | 355.09 | Calculated Property |
| η | 0.0005076 | Pa×s | 375.38 | Calculated Property |
| η | 0.0004319 | Pa×s | 395.67 | Calculated Property |
| η | 0.0003733 | Pa×s | 415.96 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoyl chloride, 3-chloro-.
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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