- InChI
- InChI=1S/C12H15Cl3O/c1-2-3-4-5-16-8-10-11(14)6-9(13)7-12(10)15/h6-7H,2-5,8H2,1H3
- InChI Key
- AMCLMFVHNLMXSD-UHFFFAOYSA-N
- Formula
- C12H15Cl3O
- SMILES
- CCCCCOCc1c(Cl)cc(Cl)cc1Cl
- Molecular Weight1
- 281.61
- ω : Acentric Factor.
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6306 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -256.23 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.74 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 5.354 | Crippen Calculated Property | |
| McVol | 198.770 | ml/mol | McGowan Calculated Property |
| Pc | 2043.76 | kPa | Joback Calculated Property |
| Inp | 1814.00 | NIST | |
| Tboil | 573.84 | K | Relay (1.0) Calculated Property |
| Tc | 798.32 | K | Relay (1.0) Calculated Property |
| Tfus | 282.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.720 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [266.06; 554.09] | 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 | 6.51450e+01 | |||
| Coefficient B | 8.43620e-01 | |||
| Coefficient C | -4.09280e-04 | |||
| Coefficient D | 5.46000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 266.06 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 314.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 358.94 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 398.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 434.17 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 465.59 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 493.12 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 516.94 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 537.20 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 554.09 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009292; 0.0001798] | Pa×s | [400.97; 604.46] |
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 | -1.18595e+01 | |||
| Coefficient B | 1.95605e+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. | 400.97 | |||
| Temperature range, max. | 604.46 | |||
| η | 0.0009292 | Pa×s | 400.97 | Calculated Property |
| η | 0.0007162 | Pa×s | 423.58 | Calculated Property |
| η | 0.0005668 | Pa×s | 446.19 | Calculated Property |
| η | 0.0004587 | Pa×s | 468.80 | Calculated Property |
| η | 0.0003786 | Pa×s | 491.41 | Calculated Property |
| η | 0.0003178 | Pa×s | 514.02 | Calculated Property |
| η | 0.0002707 | Pa×s | 536.63 | Calculated Property |
| η | 0.0002336 | Pa×s | 559.24 | Calculated Property |
| η | 0.0002039 | Pa×s | 581.85 | Calculated Property |
| η | 0.0001798 | Pa×s | 604.46 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6-Trichlorobenzyl alcohol, n-pentyl ether.
Sources
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