- InChI
- InChI=1S/C3HCl5O/c4-2(5)1(9)3(6,7)8/h2H
- InChI Key
- RVSIFWBAGVMQKT-UHFFFAOYSA-N
- Formula
- C3HCl5O
- SMILES
- O=C(C(Cl)Cl)C(Cl)(Cl)Cl
- Molecular Weight1
- 230.31
- Other Names
-
- 1,1,1,3,3-Pentachloropropanone
- 2-Propanone, pentachloro-
- Pentachloroacetone
- Pentachloropropanone
- 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).
- 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 | -258.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.17 | kJ/mol | Joback Calculated Property |
| IE | 10.35 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.729 | Crippen Calculated Property | |
| McVol | 115.900 | ml/mol | McGowan Calculated Property |
| Tboil | 465.20 | K | NIST |
| Tfus | 275.25 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
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 | [135.30; 206.48] | 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 | 4.58200e+01 | |||
| Coefficient B | 4.26500e-01 | |||
| Coefficient C | -3.97700e-04 | |||
| Coefficient D | 1.31860e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 135.30 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 152.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 166.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 178.04 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 186.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 193.19 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 198.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 201.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 204.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 206.48 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0109252; 0.0003739] | Pa×s | [275.25; 519.91] |
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 | -1.16886e+01 | |||
| Coefficient B | 1.97407e+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. | 275.25 | |||
| Temperature range, max. | 519.91 | |||
| η | 0.0109252 | Pa×s | 275.25 | Calculated Property |
| η | 0.0057341 | Pa×s | 302.43 | Calculated Property |
| η | 0.0033471 | Pa×s | 329.62 | Calculated Property |
| η | 0.0021208 | Pa×s | 356.80 | Calculated Property |
| η | 0.0014335 | Pa×s | 383.99 | Calculated Property |
| η | 0.0010204 | Pa×s | 411.17 | Calculated Property |
| η | 0.0007577 | Pa×s | 438.36 | Calculated Property |
| η | 0.0005825 | Pa×s | 465.54 | Calculated Property |
| η | 0.0004610 | Pa×s | 492.73 | Calculated Property |
| η | 0.0003739 | Pa×s | 519.91 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propanone, 1,1,1,3,3-pentachloro-.
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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