- 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
- CAS
- 95-77-2
- Other Names
-
- 3,4-Dichlorophenol
- 4,5-Dichlorophenol
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- 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.
- I : 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).
- 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 | 0.5099 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -2748.60 ± 0.80 | kJ/mol | NIST |
| ΔfG° | -76.06 | kJ/mol | Joback Calculated Property |
| 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 | 1385.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1430.00 | NIST | |
| I | [2731.00; 2777.00] |
|
|
| I | 2731.00 | NIST | |
| I | 2731.00 | NIST | |
| I | 2752.00 | NIST | |
| I | 2777.00 | NIST | |
| I | 2774.00 | NIST | |
| I | 2737.00 | NIST | |
| I | 2767.00 | NIST | |
| I | 2774.00 | NIST | |
| I | 2731.00 | NIST | |
| Tboil | 418.70 | K | NIST |
| Tc | 792.96 | K | Relay (1.0) Calculated Property |
| Tfus | [338.11; 341.00] | K |
|
| Tfus | 338.11 ± 0.20 | K | NIST |
| Tfus | 341.00 ± 0.20 | K | NIST |
| Vc | 0.352 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 526.70 | K | 102.00 | NIST |
Similar Compounds
Find more compounds similar to Phenol, 3,4-dichloro-.
Sources
- 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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