- InChI
- InChI=1S/C8H14Cl2O2/c1-6(2)3-8(11)12-5-7(10)4-9/h6-7H,3-5H2,1-2H3
- InChI Key
- PFULRUXYGVMVTG-UHFFFAOYSA-N
- Formula
- C8H14Cl2O2
- SMILES
- CC(C)CC(=O)OCC(Cl)CCl
- Molecular Weight1
- 213.10
- Other Names
-
- 1-Propanol, 2,3-dichloro, 3-methylbutanoate
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical 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 | -603.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.25 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.422 | Crippen Calculated Property | |
| McVol | 155.500 | ml/mol | McGowan Calculated Property |
| Pc | 2405.28 | kPa | Joback Calculated Property |
| Inp | [1271.00; 1271.00] |
|
|
| Inp | 1271.00 | NIST | |
| Inp | 1271.00 | NIST | |
| Tboil | 466.80 | K | Relay (1.0) Calculated Property |
| Tc | 697.57 | K | Relay (1.0) Calculated Property |
| Tfus | 247.62 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [217.71; 457.78] | 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 | 4.34430e+01 | |||
| Coefficient B | 7.34440e-01 | |||
| Coefficient C | -3.64000e-04 | |||
| Coefficient D | 4.39000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 217.71 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 259.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 297.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 331.27 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 361.20 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 387.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 410.04 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 429.22 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 445.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 457.78 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0093684; 0.0002467] | Pa×s | [252.09; 494.11] |
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 | -1.20952e+01 | |||
| Coefficient B | 1.87172e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 252.09 | |||
| Temperature range, max. | 494.11 | |||
| η | 0.0093684 | Pa×s | 252.09 | Calculated Property |
| η | 0.0045798 | Pa×s | 278.98 | Calculated Property |
| η | 0.0025391 | Pa×s | 305.87 | Calculated Property |
| η | 0.0015485 | Pa×s | 332.76 | Calculated Property |
| η | 0.0010169 | Pa×s | 359.65 | Calculated Property |
| η | 0.0007080 | Pa×s | 386.55 | Calculated Property |
| η | 0.0005167 | Pa×s | 413.44 | Calculated Property |
| η | 0.0003919 | Pa×s | 440.33 | Calculated Property |
| η | 0.0003069 | Pa×s | 467.22 | Calculated Property |
| η | 0.0002467 | Pa×s | 494.11 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,3-Dichloropropyl isopentanoate.
Sources
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