- InChI
- InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
- InChI Key
- WDNBURPWRNALGP-UHFFFAOYSA-N
- Formula
- C6H4Cl2O
- SMILES
- Oc1ccc(Cl)c(Cl)c1
- Molecular Weight1
- 163.00
- Other Names
-
- 4,5-dichlorophenol
- phenol, 3,4-dichloro-
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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).
- Psub : Sublimation pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | -2748.60 ± 0.80 | kJ/mol | NIST |
| ΔfH°gas | -150.30 ± 2.50 | kJ/mol | NIST |
| ΔfH°solid | -231.60 ± 1.10 | kJ/mol | NIST |
| ΔfusH° | 19.13 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [81.30; 89.80] | kJ/mol |
|
| ΔsubH° | 89.80 ± 0.40 | kJ/mol | NIST |
| ΔsubH° | 81.30 ± 2.30 | kJ/mol | NIST |
| ΔsubH° | 81.30 ± 2.30 | kJ/mol | NIST |
| ΔvapH° | 70.80 ± 0.20 | kJ/mol | NIST |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.25; -1.25] |
|
|
| log10WS | -1.25 | Aq. Solubility Prediction | |
| log10WS | -1.25 | Estimated Solubility | |
| logPoct/wat | 2.699 | Crippen Calculated Property | |
| McVol | 101.990 | ml/mol | McGowan Calculated Property |
| Pc | 5080.25 | kPa | Joback Calculated Property |
| Inp | [1374.00; 1430.00] |
|
|
| Inp | 1378.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1378.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1429.40 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1408.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Ip | [2731.00; 2777.00] |
|
|
| Ip | 2731.00 | NIST | |
| Ip | 2731.00 | NIST | |
| Ip | 2752.00 | NIST | |
| Ip | 2777.00 | NIST | |
| Ip | 2774.00 | NIST | |
| Ip | 2737.00 | NIST | |
| Ip | 2767.00 | NIST | |
| Ip | 2731.00 | NIST | |
| Ip | 2774.00 | NIST | |
| Tboil | 418.70 | K | NIST |
| Tfus | [338.11; 341.00] | K |
|
| Tfus | 340.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 338.11 ± 0.20 | K | NIST |
| Tfus | 341.00 ± 0.20 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.
Temperature Dependent Properties
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 526.70 | K | 102.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [121.76; 246.27] | 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 | -5.31000e+00 | |||
| Coefficient B | 6.03600e-01 | |||
| Coefficient C | -5.63920e-04 | |||
| Coefficient D | 2.11900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 121.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 147.03 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 167.89 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 184.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 199.00 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 210.60 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 220.46 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 229.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 237.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 246.27 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0041205; 0.0000721] | Pa×s | [339.75; 539.51] |
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 | -1.64202e+01 | |||
| Coefficient B | 3.71298e+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. | 339.75 | |||
| Temperature range, max. | 539.51 | |||
| η | 0.0041205 | Pa×s | 339.75 | Calculated Property |
| η | 0.0021082 | Pa×s | 361.95 | Calculated Property |
| η | 0.0011655 | Pa×s | 384.14 | Calculated Property |
| η | 0.0006874 | Pa×s | 406.34 | Calculated Property |
| η | 0.0004282 | Pa×s | 428.53 | Calculated Property |
| η | 0.0002795 | Pa×s | 450.73 | Calculated Property |
| η | 0.0001899 | Pa×s | 472.92 | Calculated Property |
| η | 0.0001335 | Pa×s | 495.12 | Calculated Property |
| η | 0.0000968 | Pa×s | 517.31 | Calculated Property |
| η | 0.0000721 | Pa×s | 539.51 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-DICHLOROPHENOL.
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
- Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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