- InChI
- InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
- InChI Key
- KMAQZIILEGKYQZ-UHFFFAOYSA-N
- Formula
- C6H4ClNO2
- SMILES
- O=[N+]([O-])c1cccc(Cl)c1
- Molecular Weight1
- 157.55
- CAS
- 121-73-3
- Other Names
-
- 1-Chloro-3-nitrobenzene
- 3-Chloro-1-nitrobenzene
- 3-Chloronitrobenzene
- Chloro-m-nitrobenzene
- M-NITROPHENYL CHLORIDE
- Metachloronitrobenzene
- NSC 5502
- Nitrochlorobenzene, meta-
- m-Chloronitrobenzene
- m-Nitrochlorobenzene
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas 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).
- 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 |
|---|---|---|---|
| ΔcH°solid | -2899.00 ± 3.00 | kJ/mol | NIST |
| EA | [1.26; 1.38] | eV |
|
| EA | 1.28 ± 0.10 | eV | NIST |
| EA | 1.26 ± 0.09 | eV | NIST |
| EA | 1.38 ± 0.05 | eV | NIST |
| EA | 1.26 ± 0.05 | eV | NIST |
| ΔfG° | 126.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 31.39 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -58.99 | kJ/mol | NIST |
| ΔfusH° | 19.52 | kJ/mol | Heat Ca... |
| ΔsubH° | [81.30; 82.50] | kJ/mol |
|
| ΔsubH° | 82.50 ± 1.50 | kJ/mol | NIST |
| ΔsubH° | 81.30 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 60.20 ± 0.20 | kJ/mol | NIST |
| IE | 9.90 ± 0.10 | eV | NIST |
| log10WS | [-2.77; -2.77] |
|
|
| log10WS | -2.77 | Aq. Sol... | |
| log10WS | -2.77 | Estimat... | |
| logPoct/wat | 2.248 | Crippen Calculated Property | |
| McVol | 101.300 | ml/mol | McGowan Calculated Property |
| Pc | 4426.72 | kPa | Joback Calculated Property |
| Inp | [210.00; 1185.00] |
|
|
| Inp | 1179.00 | NIST | |
| Inp | 1185.00 | NIST | |
| Inp | 210.00 | NIST | |
| I | [1847.00; 1862.00] |
|
|
| I | 1847.00 | NIST | |
| I | 1862.00 | NIST | |
| I | 1847.00 | NIST | |
| Tboil | [508.65; 508.70] | K |
|
| Tboil | 508.70 | K | NIST |
| Tboil | 508.65 ± 0.60 | K | NIST |
| Tc | 817.38 | K | Joback Calculated Property |
| Tfus | [297.15; 317.90] | K |
|
| Tfus | 317.90 | K | Aq. Sol... |
| Tfus | Outlier 297.15 | K | KDB |
| Tfus | 317.00 ± 1.50 | K | NIST |
| Tfus | 316.30 ± 0.60 | K | NIST |
| Tfus | 317.00 ± 2.00 | K | NIST |
| Tfus | 316.95 ± 0.60 | K | NIST |
| 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 |
| ΔfusH | [18.65; 19.52] | kJ/mol | [316.90; 318.00] |
|
| ΔfusH | 19.52 | kJ/mol | 316.90 | NIST |
| ΔfusH | 19.37 | kJ/mol | 317.60 | NIST |
| ΔfusH | 18.65 | kJ/mol | 318.00 | NIST |
| ΔsubH | [74.70; 75.00] | kJ/mol | [280.50; 281.00] |
|
| ΔsubH | 74.70 ± 1.70 | kJ/mol | 280.50 | NIST |
| ΔsubH | 75.00 ± 2.00 | kJ/mol | 281.00 | NIST |
| ΔvapH | 51.50 | kJ/mol | 460.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [382.50; 539.36] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50719e+01 | |||
| Coefficient B | -4.50563e+03 | |||
| Coefficient C | -7.77390e+01 | |||
| Temperature range, min. | 382.50 | |||
| Temperature range, max. | 539.36 | |||
| Pvap | 1.33 | kPa | 382.50 | Calculated Property |
| Pvap | 2.97 | kPa | 399.93 | Calculated Property |
| Pvap | 6.08 | kPa | 417.36 | Calculated Property |
| Pvap | 11.62 | kPa | 434.79 | Calculated Property |
| Pvap | 20.91 | kPa | 452.22 | Calculated Property |
| Pvap | 35.70 | kPa | 469.64 | Calculated Property |
| Pvap | 58.25 | kPa | 487.07 | Calculated Property |
| Pvap | 91.31 | kPa | 504.50 | Calculated Property |
| Pvap | 138.18 | kPa | 521.93 | Calculated Property |
| Pvap | 202.65 | kPa | 539.36 | Calculated Property |
| Pvap | [0.02; 3971.26] | kPa | [317.65; 742.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.11915e+02 | |||
| Coefficient B | -1.18294e+04 | |||
| Coefficient C | -1.37033e+01 | |||
| Coefficient D | 5.23943e-06 | |||
| Temperature range, min. | 317.65 | |||
| Temperature range, max. | 742.00 | |||
| Pvap | 0.02 | kPa | 317.65 | Calculated Property |
| Pvap | 0.52 | kPa | 364.80 | Calculated Property |
| Pvap | 4.86 | kPa | 411.95 | Calculated Property |
| Pvap | 26.08 | kPa | 459.10 | Calculated Property |
| Pvap | 95.57 | kPa | 506.25 | Calculated Property |
| Pvap | 268.34 | kPa | 553.40 | Calculated Property |
| Pvap | 623.36 | kPa | 600.55 | Calculated Property |
| Pvap | 1263.55 | kPa | 647.70 | Calculated Property |
| Pvap | 2320.97 | kPa | 694.85 | Calculated Property |
| Pvap | 3971.26 | kPa | 742.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-3-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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