- InChI
- InChI=1S/C6H8Cl2O2/c1-2-3-4-10-6(9)5(7)8/h2,5H,1,3-4H2
- InChI Key
- UHMUQRQTBDMYQV-UHFFFAOYSA-N
- Formula
- C6H8Cl2O2
- SMILES
- C=CCCOC(=O)C(Cl)Cl
- Molecular Weight1
- 183.03
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -396.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.09 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.909 | Crippen Calculated Property | |
| McVol | 123.020 | ml/mol | McGowan Calculated Property |
| Inp | [1042.00; 1042.00] |
|
|
| Inp | 1042.00 | NIST | |
| Inp | 1042.00 | NIST | |
| I | 1576.00 | NIST | |
| Tboil | 454.38 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [165.79; 325.55] | 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 | 4.39520e+01 | |||
| Coefficient B | 5.18500e-01 | |||
| Coefficient C | -2.74900e-04 | |||
| Coefficient D | 3.80000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 165.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 194.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 220.48 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 243.35 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 263.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 280.75 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 295.52 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 307.83 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 317.80 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 325.55 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0062892; 0.0002841] | Pa×s | [242.79; 463.17] |
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 | -1.15783e+01 | |||
| Coefficient B | 1.58042e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 242.79 | |||
| Temperature range, max. | 463.17 | |||
| η | 0.0062892 | Pa×s | 242.79 | Calculated Property |
| η | 0.0034642 | Pa×s | 267.28 | Calculated Property |
| η | 0.0021090 | Pa×s | 291.76 | Calculated Property |
| η | 0.0013865 | Pa×s | 316.25 | Calculated Property |
| η | 0.0009682 | Pa×s | 340.74 | Calculated Property |
| η | 0.0007094 | Pa×s | 365.22 | Calculated Property |
| η | 0.0005405 | Pa×s | 389.71 | Calculated Property |
| η | 0.0004253 | Pa×s | 414.20 | Calculated Property |
| η | 0.0003437 | Pa×s | 438.68 | Calculated Property |
| η | 0.0002841 | Pa×s | 463.17 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Buten-1-ol, dichloroacetate.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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