- InChI
- InChI=1S/C3H5Cl3O/c1-2(7)3(4,5)6/h2,7H,1H3
- InChI Key
- HCMBPASAOZIEDZ-UHFFFAOYSA-N
- Formula
- C3H5Cl3O
- SMILES
- CC(O)C(Cl)(Cl)Cl
- Molecular Weight1
- 163.43
- CAS
- 76-00-6
- Other Names
-
- 1,1,1-Trichloro-2-propanol
- 1,1,1-Trichloroisopropyl alcohol
- 1,1,1-trichloropropan-2-ol
- 2,2,2-Trichloro-1-methylethanol
- Isopral
- Trichloro-2-propanol
- Trichloroisopropanol
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : 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 | 0.4345 | Relay (1.0) Calculated Property | |
| ΔfG° | -197.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -343.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.737 | Crippen Calculated Property | |
| McVol | 95.720 | ml/mol | McGowan Calculated Property |
| Pc | 4456.32 | kPa | Joback Calculated Property |
| Inp | [912.00; 920.00] |
|
|
| Inp | 912.00 | NIST | |
| Inp | 912.00 | NIST | |
| Inp | 920.00 | NIST | |
| Inp | 920.00 | NIST | |
| Ip | [1650.00; 1650.00] |
|
|
| Ip | 1650.00 | NIST | |
| Ip | 1650.00 | NIST | |
| Tboil | 421.55 | K | Relay (1.0) Calculated Property |
| Tc | 623.66 | K | Relay (1.0) Calculated Property |
| Tfus | [321.00; 323.65] | K |
|
| Tfus | 323.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 321.00 ± 5.00 | K | NIST |
| Vc | 0.336 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [120.06; 219.59] | 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 | 1.79700e+01 | |||
| Coefficient B | 4.74920e-01 | |||
| Coefficient C | -4.06000e-04 | |||
| Coefficient D | 1.32700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 120.06 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 141.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 158.57 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 173.05 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 184.91 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 194.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 202.45 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 208.97 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 214.54 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 219.59 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0055331; 0.0002756] | Pa×s | [322.32; 468.10] |
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 | -1.48296e+01 | |||
| Coefficient B | 3.10483e+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. | 322.32 | |||
| Temperature range, max. | 468.10 | |||
| η | 0.0055331 | Pa×s | 322.32 | Calculated Property |
| η | 0.0034899 | Pa×s | 338.52 | Calculated Property |
| η | 0.0022958 | Pa×s | 354.72 | Calculated Property |
| η | 0.0015665 | Pa×s | 370.92 | Calculated Property |
| η | 0.0011037 | Pa×s | 387.11 | Calculated Property |
| η | 0.0007997 | Pa×s | 403.31 | Calculated Property |
| η | 0.0005941 | Pa×s | 419.51 | Calculated Property |
| η | 0.0004512 | Pa×s | 435.70 | Calculated Property |
| η | 0.0003495 | Pa×s | 451.90 | Calculated Property |
| η | 0.0002756 | Pa×s | 468.10 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propanol, 1,1,1-trichloro-.
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)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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