- 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
- 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).
- 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 |
|---|---|---|---|
| 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 |
| log10WS | [-1.25; -1.25] |
|
|
| log10WS | -1.25 | Aq. Sol... | |
| log10WS | -1.25 | Estimat... | |
| 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 | 770.43 | K | Joback Calculated Property |
| Tfus | [338.11; 341.00] | K |
|
| Tfus | 338.11 ± 0.20 | K | NIST |
| Tfus | 341.00 ± 0.20 | K | NIST |
| Vc | 0.328 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [186.59; 221.90] | J/mol×K | [523.82; 770.43] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 190 200 210 220 600 700 | ||||
| Cp,gas | 186.59 | J/mol×K | 523.82 | Joback Calculated Property |
| Cp,gas | 193.91 | J/mol×K | 564.92 | Joback Calculated Property |
| Cp,gas | 200.54 | J/mol×K | 606.02 | Joback Calculated Property |
| Cp,gas | 206.57 | J/mol×K | 647.12 | Joback Calculated Property |
| Cp,gas | 212.08 | J/mol×K | 688.23 | Joback Calculated Property |
| Cp,gas | 217.16 | J/mol×K | 729.33 | Joback Calculated Property |
| Cp,gas | 221.90 | J/mol×K | 770.43 | Joback Calculated Property |
| η | [0.0000885; 0.0017868] | Pa×s | [367.88; 523.82] |
|
|
T(K) Dynamic viscosity (Pa×s) 0 5.00e-4 1.00e-3 1.50e-3 400 450 500 | ||||
| η | 0.0017868 | Pa×s | 367.88 | Joback Calculated Property |
| η | 0.0009180 | Pa×s | 393.87 | Joback Calculated Property |
| η | 0.0005122 | Pa×s | 419.86 | Joback Calculated Property |
| η | 0.0003059 | Pa×s | 445.85 | Joback Calculated Property |
| η | 0.0001933 | Pa×s | 471.84 | Joback Calculated Property |
| η | 0.0001282 | Pa×s | 497.83 | Joback Calculated Property |
| η | 0.0000885 | Pa×s | 523.82 | Joback Calculated Property |
| ΔfusH | [20.93; 20.93] | kJ/mol | [341.00; 341.00] |
|
| ΔfusH | 20.93 | kJ/mol | 341.00 | NIST |
| ΔfusH | 20.93 | kJ/mol | 341.00 | NIST |
| ΔfusH | 20.93 | kJ/mol | 341.00 | NIST |
| ΔvapH | 66.70 | kJ/mol | 354.50 | NIST |
| Psub | [2.70e-04; 0.04] | kPa | [291.40; 337.30] |
|
|
T(K) Sublimation pressure (kPa) 0 0.01 0.02 0.03 0.04 300 310 320 330 | ||||
| Psub | 2.70e-04 | kPa | 291.40 | Thermoc... |
| Psub | 4.00e-04 | kPa | 294.30 | Thermoc... |
| Psub | 8.60e-04 | kPa | 300.30 | Thermoc... |
| Psub | 1.21e-03 | kPa | 303.50 | Thermoc... |
| Psub | 1.77e-03 | kPa | 306.70 | Thermoc... |
| Psub | 2.47e-03 | kPa | 309.50 | Thermoc... |
| Psub | 4.23e-03 | kPa | 314.30 | Thermoc... |
| Psub | 5.87e-03 | kPa | 317.20 | Thermoc... |
| Psub | 8.06e-03 | kPa | 320.40 | Thermoc... |
| Psub | 0.01 | kPa | 323.30 | Thermoc... |
| Psub | 0.01 | kPa | 326.30 | Thermoc... |
| Psub | 0.02 | kPa | 329.30 | Thermoc... |
| Psub | 0.03 | kPa | 332.30 | Thermoc... |
| Psub | 0.03 | kPa | 335.30 | Thermoc... |
| Psub | 0.04 | kPa | 337.30 | Thermoc... |
| ΔfusS | 61.37 | J/mol×K | 341.00 | NIST |
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
- 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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