- InChI
- InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
- InChI Key
- CZGCEKJOLUNIFY-UHFFFAOYSA-N
- Formula
- C6H4ClNO2
- SMILES
- O=[N+]([O-])c1ccc(Cl)cc1
- Molecular Weight1
- 157.55
- CAS
- 100-00-5
- Other Names
-
- 1-Chloor-4-nitrobenzeen
- 1-Chlor-4-nitrobenzol
- 1-Chloro-4-nitrobenzene
- 1-Cloro-4-nitrobenzene
- 1-Nitro-4-chlorobenzene
- 4-Chloro-1-nitrobenzene
- 4-Chloronitrobenzene
- 4-Nitro-1-chlorobenzene
- 4-Nitrochlorobenzene
- NSC 9792
- Nitrochlorobenzene, p-
- Nitrochlorobenzene, para
- PNCB
- p-Chloronitrobenzene
- p-Nitrochloorbenzeen
- p-Nitrochlorobenzene
- p-Nitrochlorobenzol
- p-Nitroclorobenzene
- p-Nitrophenyl chloride
- 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).
- EA : Electron affinity (eV).
- 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).
- NFPA Fire : NFPA Fire Rating.
- NFPA Health : NFPA Health Rating.
- NFPA Safety : NFPA Safety Rating.
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- ΔvapS : Entropy of vaporization 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 | -2907.50 ± 3.20 | kJ/mol | NIST |
| EA | [1.23; 1.27] | eV |
|
| EA | 1.26 ± 0.10 | eV | NIST |
| EA | 1.23 ± 0.09 | eV | NIST |
| EA | 1.27 ± 0.05 | eV | NIST |
| EA | 1.23 ± 0.05 | eV | NIST |
| ΔfG° | 126.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 31.39 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -48.74 | kJ/mol | NIST |
| ΔfusH° | 15.03 | kJ/mol | Heat Ca... |
| ΔsubH° | 74.70 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 52.86 | kJ/mol | Joback Calculated Property |
| IE | [9.99; 10.00] | eV |
|
| IE | 10.00 ± 0.10 | eV | NIST |
| IE | 9.99 | eV | NIST |
| log10WS | [-2.92; -2.92] |
|
|
| log10WS | -2.92 | Aq. Sol... | |
| log10WS | -2.92 | Estimat... | |
| logPoct/wat | 2.248 | Crippen Calculated Property | |
| McVol | 101.300 | ml/mol | McGowan Calculated Property |
| NFPA Fire | 1 | KDB | |
| NFPA Health | 2 | KDB | |
| NFPA Safety | 3 | KDB | |
| Pc | 4426.72 | kPa | Joback Calculated Property |
| Inp | [212.00; 1193.00] |
|
|
| Inp | 1189.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | Outlier 212.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1189.00 | NIST | |
| I | [1887.00; 1902.00] |
|
|
| I | 1887.00 | NIST | |
| I | 1887.00 | NIST | |
| I | 1902.00 | NIST | |
| I | 1887.00 | NIST | |
| Tboil | [512.25; 515.20] | K |
|
| Tboil | 515.20 | K | NIST |
| Tboil | 512.25 ± 0.60 | K | NIST |
| Tboil | 512.25 ± 0.50 | K | NIST |
| Tc | 817.38 | K | Joback Calculated Property |
| Tfus | 356.87 | K | Aq. Sol... |
| Vc | 0.395 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [200.06; 243.57] | J/mol×K | [557.61; 817.38] |
|
| Cp,gas | 200.06 | J/mol×K | 557.61 | Joback Calculated Property |
| Cp,gas | 209.08 | J/mol×K | 600.91 | Joback Calculated Property |
| Cp,gas | 217.33 | J/mol×K | 644.20 | Joback Calculated Property |
| Cp,gas | 224.86 | J/mol×K | 687.50 | Joback Calculated Property |
| Cp,gas | 231.72 | J/mol×K | 730.79 | Joback Calculated Property |
| Cp,gas | 237.94 | J/mol×K | 774.09 | Joback Calculated Property |
| Cp,gas | 243.57 | J/mol×K | 817.38 | Joback Calculated Property |
| Cp,solid | 250.20 | J/mol×K | 298.00 | NIST |
| ΔfusH | [11.85; 18.03] | kJ/mol | [354.60; 358.00] |
|
| ΔfusH | 11.85 | kJ/mol | 354.60 | NIST |
| ΔfusH | 11.85 | kJ/mol | 354.60 | NIST |
| ΔfusH | 15.03 | kJ/mol | 355.10 | NIST |
| ΔfusH | 16.17 | kJ/mol | 356.10 | NIST |
| ΔfusH | 14.10 | kJ/mol | 357.00 | NIST |
| ΔfusH | 18.03 | kJ/mol | 358.00 | NIST |
| ΔsubH | 83.20 | kJ/mol | 293.00 | NIST |
| ΔvapH | [36.90; 51.30] | kJ/mol | [450.00; 518.00] |
|
| ΔvapH | 51.30 | kJ/mol | 450.00 | NIST |
| ΔvapH | 36.90 | kJ/mol | 518.00 | NIST |
| ΔfusS | [33.40; 69.90] | J/mol×K | [354.60; 358.00] |
|
| ΔfusS | 33.40 | J/mol×K | 354.60 | NIST |
| ΔfusS | 69.90 | J/mol×K | 358.00 | NIST |
| ΔvapS | 71.20 | J/mol×K | 518.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 386.20 | K | 1.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [388.49; 545.89] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50426e+01 | |||
| Coefficient B | -4.49846e+03 | |||
| Coefficient C | -8.36130e+01 | |||
| Temperature range, min. | 388.49 | |||
| Temperature range, max. | 545.89 | |||
| Pvap | 1.33 | kPa | 388.49 | Calculated Property |
| Pvap | 2.97 | kPa | 405.98 | Calculated Property |
| Pvap | 6.09 | kPa | 423.47 | Calculated Property |
| Pvap | 11.63 | kPa | 440.96 | Calculated Property |
| Pvap | 20.93 | kPa | 458.45 | Calculated Property |
| Pvap | 35.74 | kPa | 475.93 | Calculated Property |
| Pvap | 58.30 | kPa | 493.42 | Calculated Property |
| Pvap | 91.37 | kPa | 510.91 | Calculated Property |
| Pvap | 138.23 | kPa | 528.40 | Calculated Property |
| Pvap | 202.66 | kPa | 545.89 | Calculated Property |
| Pvap | [0.23; 4064.86] | kPa | [356.65; 751.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.86377e+02 | |||
| Coefficient B | -1.58816e+04 | |||
| Coefficient C | -2.46220e+01 | |||
| Coefficient D | 1.08367e-05 | |||
| Temperature range, min. | 356.65 | |||
| Temperature range, max. | 751.00 | |||
| Pvap | 0.23 | kPa | 356.65 | Calculated Property |
| Pvap | 2.48 | kPa | 400.47 | Calculated Property |
| Pvap | 14.34 | kPa | 444.28 | Calculated Property |
| Pvap | 54.54 | kPa | 488.10 | Calculated Property |
| Pvap | 155.54 | kPa | 531.92 | Calculated Property |
| Pvap | 363.62 | kPa | 575.73 | Calculated Property |
| Pvap | 741.42 | kPa | 619.55 | Calculated Property |
| Pvap | 1377.99 | kPa | 663.37 | Calculated Property |
| Pvap | 2410.64 | kPa | 707.18 | Calculated Property |
| Pvap | 4064.86 | kPa | 751.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-4-nitro-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- 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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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.