- InChI
- InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
- InChI Key
- OSASVXMJTNOKOY-UHFFFAOYSA-N
- Formula
- C4H7Cl3O
- SMILES
- CC(C)(O)C(Cl)(Cl)Cl
- Molecular Weight1
- 177.46
- CAS
- 57-15-8
- Other Names
-
- 1,1,1-Trichloro-2-methyl-2-propanol
- 1,1,1-Trichloro-tert-butyl alcohol
- 2,2,2-Trichloro-1,1-dimethylethanol
- 2-(Trichloromethyl)-2-propanol
- 2-(Trichloromethyl)propan-2-ol
- 2-Propanol, 2-methyl-1,1,1-trichloro-
- Acetochlorone
- Acetonchloroform
- Acetone chloroform
- Anhydrous chlorobutanol
- Chlorbutanol
- Chlorbutol
- Chloreton
- Chloretone
- Chlorobutanol
- Chlortran
- Clortran
- Coliquifilm
- Dentalone
- HCP
- Khloreton
- Methaform
- NSC 44794
- Sedaform
- Trichloro-t-butyl alcohol
- Trichloro-tert-butanol
- Trichloro-tert-butyl alcohol
- Trichlorobutanol
- t-Trichlorobutyl alcohol
- tert-Trichlorobutyl alcohol
- «beta»,«beta»,«beta»-Trichloro-tert-butyl alcohol
- 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 | 0.4507 | Relay (1.0) Calculated Property | |
| ΔfG° | -184.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -374.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 7.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.38 | eV | NIST |
| log10WS | -1.34 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.128 | Crippen Calculated Property | |
| McVol | 109.810 | ml/mol | McGowan Calculated Property |
| Pc | 3990.60 | kPa | Joback Calculated Property |
| Inp | [949.00; 976.00] |
|
|
| Inp | 976.00 | NIST | |
| Inp | 976.00 | NIST | |
| Inp | 949.00 | NIST | |
| Inp | 949.00 | NIST | |
| Inp | 976.00 | NIST | |
| Ip | [1638.00; 1638.00] |
|
|
| Ip | 1638.00 | NIST | |
| Ip | 1638.00 | NIST | |
| Tboil | [440.20; 442.00] | K |
|
| Tboil | 440.20 | K | NIST |
| Tboil | 442.00 ± 4.00 | K | NIST |
| Tc | 642.39 | K | Relay (1.0) Calculated Property |
| Tfus | [370.15; 371.90] | K |
|
| Tfus | 370.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 371.90 ± 1.50 | K | NIST |
| Vc | 0.394 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [140.13; 272.11] | 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 | -5.73000e+00 | |||
| Coefficient B | 6.89840e-01 | |||
| Coefficient C | -6.29000e-04 | |||
| Coefficient D | 2.17000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 140.13 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 169.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 193.07 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 212.42 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 227.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 240.32 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 250.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 258.39 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 265.45 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 272.11 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0020749; 0.0002368] | Pa×s | [371.02; 486.09] |
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 | -1.53463e+01 | |||
| Coefficient B | 3.40171e+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. | 371.02 | |||
| Temperature range, max. | 486.09 | |||
| η | 0.0020749 | Pa×s | 371.02 | Calculated Property |
| η | 0.0015288 | Pa×s | 383.81 | Calculated Property |
| η | 0.0011489 | Pa×s | 396.59 | Calculated Property |
| η | 0.0008789 | Pa×s | 409.38 | Calculated Property |
| η | 0.0006834 | Pa×s | 422.16 | Calculated Property |
| η | 0.0005393 | Pa×s | 434.95 | Calculated Property |
| η | 0.0004313 | Pa×s | 447.73 | Calculated Property |
| η | 0.0003493 | Pa×s | 460.52 | Calculated Property |
| η | 0.0002861 | Pa×s | 473.30 | Calculated Property |
| η | 0.0002368 | Pa×s | 486.09 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propanol, 1,1,1-trichloro-2-methyl-.
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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