- InChI
- InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
- InChI Key
- SDYWXFYBZPNOFX-UHFFFAOYSA-N
- Formula
- C6H5Cl2N
- SMILES
- Nc1ccc(Cl)c(Cl)c1
- Molecular Weight1
- 162.02
- CAS
- 95-76-1
- Other Names
-
- 1-Amino-3,4-dichlorobenzene
- 3,4-DCA
- 3,4-DICHLOROBENZENEAMINE
- 3,4-Dichloranilin
- 3,4-Dichloraniline
- 3,4-Dichloroaniline
- 3,4-Dichlorobenzenamine
- 3,4-Dichlorophenylamine
- 4,5-DICHLOROANILINE
- 4-Amino-1,2-dichlorobenzene
- Aniline, 3,4-dichloro-
- DCA
- LY 004892
- NSC 247
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 | -3033.80 ± 2.20 | kJ/mol | NIST |
| ΔfG° | 135.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 48.73 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -89.12 | kJ/mol | NIST |
| ΔfusH° | 18.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.96 | kJ/mol | Joback Calculated Property |
| log10WS | -3.24 | Aq. Sol... | |
| logPoct/wat | 2.576 | Crippen Calculated Property | |
| McVol | 106.100 | ml/mol | McGowan Calculated Property |
| Pc | 4385.77 | kPa | Joback Calculated Property |
| Inp | [1372.00; 1387.00] |
|
|
| Inp | 1387.00 | NIST | |
| Inp | 1373.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1377.00 | NIST | |
| Inp | 1377.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1373.00 | NIST | |
| I | [2519.00; 2519.00] |
|
|
| I | 2519.00 | NIST | |
| I | 2519.00 | NIST | |
| I | 2519.00 | NIST | |
| Tboil | 545.20 | K | NIST |
| Tc | 765.61 | K | Joback Calculated Property |
| Tfus | [345.14; 618.10] | K |
|
| Tfus | 618.10 ± 0.20 | K | NIST |
| Tfus | 345.14 ± 0.20 | K | NIST |
| Tfus | 345.30 ± 0.10 | K | NIST |
| Vc | 0.391 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [191.63; 232.70] | J/mol×K | [520.71; 765.61] |
|
| Cp,gas | 191.63 | J/mol×K | 520.71 | Joback Calculated Property |
| Cp,gas | 199.84 | J/mol×K | 561.53 | Joback Calculated Property |
| Cp,gas | 207.47 | J/mol×K | 602.34 | Joback Calculated Property |
| Cp,gas | 214.54 | J/mol×K | 643.16 | Joback Calculated Property |
| Cp,gas | 221.09 | J/mol×K | 683.97 | Joback Calculated Property |
| Cp,gas | 227.13 | J/mol×K | 724.79 | Joback Calculated Property |
| Cp,gas | 232.70 | J/mol×K | 765.61 | Joback Calculated Property |
| ΔfusH | 21.69 | kJ/mol | 344.50 | NIST |
| ΔvapH | 58.60 | kJ/mol | 482.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 418.20 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [409.17; 578.23] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50249e+01 | |||
| Coefficient B | -4.81734e+03 | |||
| Coefficient C | -8.22860e+01 | |||
| Temperature range, min. | 409.17 | |||
| Temperature range, max. | 578.23 | |||
| Pvap | 1.33 | kPa | 409.17 | Calculated Property |
| Pvap | 2.97 | kPa | 427.95 | Calculated Property |
| Pvap | 6.09 | kPa | 446.74 | Calculated Property |
| Pvap | 11.64 | kPa | 465.52 | Calculated Property |
| Pvap | 20.95 | kPa | 484.31 | Calculated Property |
| Pvap | 35.77 | kPa | 503.09 | Calculated Property |
| Pvap | 58.34 | kPa | 521.88 | Calculated Property |
| Pvap | 91.41 | kPa | 540.66 | Calculated Property |
| Pvap | 138.25 | kPa | 559.45 | Calculated Property |
| Pvap | 202.64 | kPa | 578.23 | Calculated Property |
| Pvap | [0.04; 4061.45] | kPa | [344.65; 800.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 9.61445e+01 | |||
| Coefficient B | -1.17125e+04 | |||
| Coefficient C | -1.12823e+01 | |||
| Coefficient D | 3.47347e-06 | |||
| Temperature range, min. | 344.65 | |||
| Temperature range, max. | 800.00 | |||
| Pvap | 0.04 | kPa | 344.65 | Calculated Property |
| Pvap | 0.66 | kPa | 395.24 | Calculated Property |
| Pvap | 5.71 | kPa | 445.84 | Calculated Property |
| Pvap | 29.17 | kPa | 496.43 | Calculated Property |
| Pvap | 103.92 | kPa | 547.03 | Calculated Property |
| Pvap | 286.99 | kPa | 597.62 | Calculated Property |
| Pvap | 659.33 | kPa | 648.22 | Calculated Property |
| Pvap | 1323.75 | kPa | 698.81 | Calculated Property |
| Pvap | 2405.86 | kPa | 749.41 | Calculated Property |
| Pvap | 4061.45 | kPa | 800.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenamine, 3,4-dichloro-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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