- InChI
- InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
- InChI Key
- MFHPYLFZSCSNST-UHFFFAOYSA-N
- Formula
- C7H4Cl4
- SMILES
- Clc1ccccc1C(Cl)(Cl)Cl
- Molecular Weight1
- 229.92
- CAS
- 2136-89-2
- Other Names
-
- 1-Chloro-2-(trichloromethyl)benzene
- 2-Chlorobenzotrichloride
- Toluene, o,«alpha»,«alpha»,«alpha»-tetrachloro-
- o-Chlorobenzotrichloride
- o-Chlorobenzylidyne chloride
- o-Chlorophenyltrichloromethane
- «alpha»,«alpha»,«alpha»,2-Tetrachlorotoluene
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor 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 | 0.3108 | Relay (1.0) Calculated Property | |
| ΔfG° | 65.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -16.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.167 | Crippen Calculated Property | |
| McVol | 134.690 | ml/mol | McGowan Calculated Property |
| Pc | 3448.03 | kPa | Joback Calculated Property |
| Inp | 1413.70 | NIST | |
| Tboil | [535.20; 537.50] | K |
|
| Tboil | 535.20 | K | NIST |
| Tboil | 537.50 | K | NIST |
| Tc | 748.30 | K | Relay (1.0) Calculated Property |
| Tfus | [302.50; 302.55] | K |
|
| Tfus | 302.55 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 302.50 ± 0.02 | K | NIST |
| Vc | 0.469 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 55.00 | kJ/mol | 505.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [151.43; 293.45] | 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 | 4.01000e+00 | |||
| Coefficient B | 6.83400e-01 | |||
| Coefficient C | -5.74560e-04 | |||
| Coefficient D | 1.80600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 151.43 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 181.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 228.32 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 245.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 259.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 270.52 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 279.54 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 287.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 293.45 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0041236; 0.0002446] | Pa×s | [302.52; 555.26] |
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 | -1.16973e+01 | |||
| Coefficient B | 1.87754e+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. | 302.52 | |||
| Temperature range, max. | 555.26 | |||
| η | 0.0041236 | Pa×s | 302.52 | Calculated Property |
| η | 0.0024341 | Pa×s | 330.61 | Calculated Property |
| η | 0.0015604 | Pa×s | 358.69 | Calculated Property |
| η | 0.0010670 | Pa×s | 386.77 | Calculated Property |
| η | 0.0007682 | Pa×s | 414.85 | Calculated Property |
| η | 0.0005766 | Pa×s | 442.93 | Calculated Property |
| η | 0.0004478 | Pa×s | 471.02 | Calculated Property |
| η | 0.0003578 | Pa×s | 499.10 | Calculated Property |
| η | 0.0002929 | Pa×s | 527.18 | Calculated Property |
| η | 0.0002446 | Pa×s | 555.26 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [395.56; 570.36] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.40774e+01 | |||
| Coefficient B | -4.20588e+03 | |||
| Coefficient C | -9.05610e+01 | |||
| Temperature range, min. | 395.56 | |||
| Temperature range, max. | 570.36 | |||
| Pvap | 1.33 | kPa | 395.56 | Calculated Property |
| Pvap | 3.04 | kPa | 414.98 | Calculated Property |
| Pvap | 6.33 | kPa | 434.40 | Calculated Property |
| Pvap | 12.18 | kPa | 453.83 | Calculated Property |
| Pvap | 21.91 | kPa | 473.25 | Calculated Property |
| Pvap | 37.26 | kPa | 492.67 | Calculated Property |
| Pvap | 60.33 | kPa | 512.09 | Calculated Property |
| Pvap | 93.63 | kPa | 531.52 | Calculated Property |
| Pvap | 140.01 | kPa | 550.94 | Calculated Property |
| Pvap | 202.66 | kPa | 570.36 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-2-(trichloromethyl)-.
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
- The Yaws Handbook of Vapor Pressure
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