- InChI
- InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
- InChI Key
- KGCNHWXDPDPSBV-UHFFFAOYSA-N
- Formula
- C7H6ClNO2
- SMILES
- O=[N+]([O-])c1ccc(CCl)cc1
- Molecular Weight1
- 171.58
- CAS
- 100-14-1
- Other Names
-
- Toluene, «alpha»-chloro-p-nitro-
- «alpha»-Chloro-p-nitrotoluene
- p-Nitrobenzyl chloride
- 1-(Chloromethyl)-4-nitrobenzene
- 4-(Chloromethyl)nitrobenzene
- 4-Nitrobenzyl chloride
- p-(Chloromethyl)nitrobenzene
- Toluene, alpha-chloro-p-nitro
- NSC 9803
- «alpha»-chloro-4-nitrotoluene
- 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).
- 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 | 0.5141 | Relay (1.0) Calculated Property | |
| ΔfG° | 134.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -9.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.334 | Crippen Calculated Property | |
| McVol | 115.390 | ml/mol | McGowan Calculated Property |
| Pc | 3911.14 | kPa | Joback Calculated Property |
| Tboil | 541.54 | K | Relay (1.0) Calculated Property |
| Tc | 793.52 | K | Relay (1.0) Calculated Property |
| Tfus | 349.21 | K | Relay (1.0) Calculated Property |
| Vc | 0.393 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [243.16; 293.02] | J/mol×K | [580.49; 834.39] | 
|
| Cp,gas | 243.16 | J/mol×K | 580.49 | Joback Calculated Property |
| Cp,gas | 253.38 | J/mol×K | 622.81 | Joback Calculated Property |
| Cp,gas | 262.77 | J/mol×K | 665.12 | Joback Calculated Property |
| Cp,gas | 271.39 | J/mol×K | 707.44 | Joback Calculated Property |
| Cp,gas | 279.27 | J/mol×K | 749.76 | Joback Calculated Property |
| Cp,gas | 286.47 | J/mol×K | 792.08 | Joback Calculated Property |
| Cp,gas | 293.02 | J/mol×K | 834.39 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-(chloromethyl)-4-nitro-.
Sources
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