- InChI
- InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
- InChI Key
- QSNSCYSYFYORTR-UHFFFAOYSA-N
- Formula
- C6H6ClN
- SMILES
- Nc1ccc(Cl)cc1
- Molecular Weight1
- 127.57
- CAS
- 106-47-8
- Other Names
-
- 1-amino-4-chlorobenzene
- 4-Amino-1-chlorobenzene
- 4-Aminochlorobenzene
- 4-CHLORO-BENZENAMINE
- 4-Chloranilin
- 4-Chloro-1-aminobenzene
- 4-Chlorophenylamine
- 4-chloroaniline
- 4-chlorobenzenamine
- Aniline, 4-chloro-
- Aniline, p-chloro-
- Benzeneamine, 4-chloro
- NCI-C02039
- NSC 36941
- Rcra waste number P024
- benzenamine, 4-chloro-
- benzene, 1-amino-4-chloro-
- p-Aminochlorobenzene
- p-Ca
- p-Chloraniline
- p-Chlorophenylamine
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation 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).
- 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.
- I : 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 | 0.4286 | Relay (1.0) Calculated Property | |
| PAff | 873.80 | kJ/mol | NIST |
| BasG | 842.00 | kJ/mol | NIST |
| ΔcH°liquid | -3339.00 ± 13.00 | kJ/mol | NIST |
| ΔcH°solid | -3208.80 ± 1.90 | kJ/mol | NIST |
| ΔfG° | 156.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 54.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -33.30 | kJ/mol | NIST |
| ΔfusH° | 20.47 | kJ/mol | Heat Capacities of Chloroanilines and Chloronitrobenzenes |
| ΔsubH° | 80.50 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | [48.95; 62.30] | kJ/mol |
|
| ΔvapH° | 62.30 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 48.95 | kJ/mol | NIST |
| IE | [7.80; 8.18] | eV |
|
| IE | 7.80 ± 0.10 | eV | NIST |
| IE | 8.00 | eV | NIST |
| IE | 8.18 | eV | NIST |
| log10WS | [-1.66; -1.66] |
|
|
| log10WS | -1.66 | Aq. Solubility Prediction | |
| log10WS | -1.66 | Estimated Solubility | |
| logPoct/wat | 1.922 | Crippen Calculated Property | |
| McVol | 93.860 | ml/mol | McGowan Calculated Property |
| Pc | 4704.19 | kPa | Joback Calculated Property |
| Inp | [202.80; 1204.00] |
|
|
| Inp | 1159.00 | NIST | |
| Inp | 1204.00 | NIST | |
| Inp | 1204.00 | NIST | |
| Inp | 1201.00 | NIST | |
| Inp | 1160.00 | NIST | |
| Inp | 1160.00 | NIST | |
| Inp | 1160.00 | NIST | |
| Inp | 1157.00 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1159.00 | NIST | |
| Inp | 1161.00 | NIST | |
| Inp | Outlier 202.80 | NIST | |
| Inp | 1160.00 | NIST | |
| Inp | Outlier 202.80 | NIST | |
| I | [2100.00; 2130.00] |
|
|
| I | 2100.00 | NIST | |
| I | 2130.00 | NIST | |
| I | 2100.00 | NIST | |
| I | 2100.00 | NIST | |
| Tboil | [505.20; 505.45] | K |
|
| Tboil | 505.20 | K | NIST |
| Tboil | 505.45 ± 1.00 | K | NIST |
| Tc | 724.98 | K | Relay (1.0) Calculated Property |
| Tfus | [339.65; 344.40] | K |
|
| Tfus | 343.00 | K | The fusion thermochemistry of self-associated aromatic compounds at 298.15 K studied by solution calorimetry |
| Tfus | 344.40 | K | Aq. Solubility Prediction |
| Tfus | 343.65 ± 0.50 | K | NIST |
| Tfus | 343.70 ± 0.20 | K | NIST |
| Tfus | 342.65 ± 1.50 | K | NIST |
| Tfus | 341.15 ± 2.00 | K | NIST |
| Tfus | Outlier 339.65 ± 3.00 | K | NIST |
| Tfus | 344.15 ± 1.00 | K | NIST |
| Tfus | 343.15 ± 1.50 | K | NIST |
| Tfus | 343.70 ± 0.50 | K | NIST |
| Tfus | 342.15 ± 0.50 | K | NIST |
| Vc | 0.314 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 147.30 | J/mol×K | 305.00 | NIST |
| ΔfusH | [16.90; 20.47] | kJ/mol | [342.80; 344.00] |
|
| ΔfusH | 20.47 | kJ/mol | 342.80 | NIST |
| ΔfusH | 16.90 | kJ/mol | 344.00 | NIST |
| ΔsubH | 90.70 | kJ/mol | 293.00 | NIST |
| ΔvapH | 52.20 | kJ/mol | 434.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [111.84; 251.55] | 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 | -2.79000e+00 | |||
| Coefficient B | 5.04100e-01 | |||
| Coefficient C | -3.30560e-04 | |||
| Coefficient D | 8.08000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 111.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 137.75 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 160.48 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 180.26 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 197.36 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 212.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 224.53 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 235.11 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 244.04 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 251.55 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.22; 202.65] | kPa | [343.05; 536.61] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49028e+01 | |||
| Coefficient B | -4.46985e+03 | |||
| Coefficient C | -7.05800e+01 | |||
| Temperature range, min. | 343.05 | |||
| Temperature range, max. | 536.61 | |||
| Pvap | 0.22 | kPa | 343.05 | Calculated Property |
| Pvap | 0.74 | kPa | 364.56 | Calculated Property |
| Pvap | 2.08 | kPa | 386.06 | Calculated Property |
| Pvap | 5.15 | kPa | 407.57 | Calculated Property |
| Pvap | 11.41 | kPa | 429.08 | Calculated Property |
| Pvap | 23.11 | kPa | 450.58 | Calculated Property |
| Pvap | 43.39 | kPa | 472.09 | Calculated Property |
| Pvap | 76.42 | kPa | 493.60 | Calculated Property |
| Pvap | 127.42 | kPa | 515.10 | Calculated Property |
| Pvap | 202.65 | kPa | 536.61 | Calculated Property |
| Pvap | [0.22; 4593.18] | kPa | [343.05; 754.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 8.42262e+01 | |||
| Coefficient B | -1.00637e+04 | |||
| Coefficient C | -9.73256e+00 | |||
| Coefficient D | 3.57991e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 343.05 | |||
| Temperature range, max. | 754.00 | |||
| Pvap | 0.22 | kPa | 343.05 | Calculated Property |
| Pvap | 2.32 | kPa | 388.71 | Calculated Property |
| Pvap | 13.72 | kPa | 434.37 | Calculated Property |
| Pvap | 54.55 | kPa | 480.03 | Calculated Property |
| Pvap | 164.04 | kPa | 525.69 | Calculated Property |
| Pvap | 402.91 | kPa | 571.36 | Calculated Property |
| Pvap | 852.49 | kPa | 617.02 | Calculated Property |
| Pvap | 1613.81 | kPa | 662.68 | Calculated Property |
| Pvap | 2809.88 | kPa | 708.34 | Calculated Property |
| Pvap | 4593.18 | kPa | 754.00 | Calculated Property |
| Pvap | [0.13; 100.06] | kPa | [332.40; 503.70] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.58389e+01 | |||
| Coefficient B | -5.19063e+03 | |||
| Coefficient C | -4.16190e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 332.40 | |||
| Temperature range, max. | 503.70 | |||
| Pvap | 0.13 | kPa | 332.40 | Calculated Property |
| Pvap | 0.40 | kPa | 351.43 | Calculated Property |
| Pvap | 1.06 | kPa | 370.47 | Calculated Property |
| Pvap | 2.50 | kPa | 389.50 | Calculated Property |
| Pvap | 5.43 | kPa | 408.53 | Calculated Property |
| Pvap | 10.91 | kPa | 427.57 | Calculated Property |
| Pvap | 20.53 | kPa | 446.60 | Calculated Property |
| Pvap | 36.50 | kPa | 465.63 | Calculated Property |
| Pvap | 61.76 | kPa | 484.67 | Calculated Property |
| Pvap | 100.06 | kPa | 503.70 | Calculated Property |
Similar Compounds
Find more compounds similar to p-Chloroaniline.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Thermochemistry of phase transitions of aromatic amines: Estimation of the sublimation enthalpy at 298.15 K through the fusion enthalpy
- The fusion thermochemistry of self-associated aromatic compounds at 298.15 K studied by solution calorimetry
- Thermochemistry of adducts of some bivalent transition metal bromides with 4-chloroaniline
- Heat Capacities of Chloroanilines and Chloronitrobenzenes
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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