- InChI
- InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
- InChI Key
- KGSQRFPDZCBVBS-UHFFFAOYSA-N
- Formula
- C7H6ClNO2
- SMILES
- Cc1ccc([N+](=O)[O-])c(Cl)c1
- Molecular Weight1
- 171.58
- CAS
- 38939-88-7
- ω : Acentric Factor.
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- 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 |
|---|---|---|---|
| ω | 0.4921 | Relay (1.0) Calculated Property | |
| ΔfG° | 124.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.33 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.557 | Crippen Calculated Property | |
| McVol | 115.390 | ml/mol | McGowan Calculated Property |
| Pc | 3838.78 | kPa | Joback Calculated Property |
| Tboil | 528.28 | K | Relay (1.0) Calculated Property |
| Tc | 781.12 | K | Relay (1.0) Calculated Property |
| Tfus | 286.11 | K | Relay (1.0) Calculated Property |
| Vc | 0.405 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [241.86; 290.80] | J/mol×K | [585.47; 840.46] | 
|
| Cp,gas | 241.86 | J/mol×K | 585.47 | Joback Calculated Property |
| Cp,gas | 251.78 | J/mol×K | 627.97 | Joback Calculated Property |
| Cp,gas | 260.95 | J/mol×K | 670.47 | Joback Calculated Property |
| Cp,gas | 269.40 | J/mol×K | 712.97 | Joback Calculated Property |
| Cp,gas | 277.17 | J/mol×K | 755.46 | Joback Calculated Property |
| Cp,gas | 284.29 | J/mol×K | 797.96 | Joback Calculated Property |
| Cp,gas | 290.80 | J/mol×K | 840.46 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 419.20 | K | 2.50 | NIST |
Similar Compounds
Find more compounds similar to 3-chloro-4-nitrotoluene.
Sources
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