- InChI
- InChI=1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3
- InChI Key
- DXMHBBURYDVYAI-UHFFFAOYSA-N
- Formula
- C8H6ClNO3
- SMILES
- Cc1ccc(C(=O)Cl)cc1[N+](=O)[O-]
- Molecular Weight1
- 199.59
- CAS
- 10397-30-5
- Other Names
-
- 3-Nitro-p-toluyl chloride
- Benzoyl chloride, 4-methyl-3-nitro-
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 4.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -133.94 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.72 | kJ/mol | Joback Calculated Property |
| log10WS | -3.49 | Crippen Calculated Property | |
| logPoct/wat | 2.282 | Crippen Calculated Property | |
| McVol | 131.050 | ml/mol | McGowan Calculated Property |
| Pc | 3686.49 | kPa | Joback Calculated Property |
| Tboil | 662.22 | K | Joback Calculated Property |
| Tc | 917.82 | K | Joback Calculated Property |
| Tfus | 454.84 | K | Joback Calculated Property |
| Vc | 0.512 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [295.22; 341.26] | J/mol×K | [662.22; 917.82] | 
|
| Cp,gas | 295.22 | J/mol×K | 662.22 | Joback Calculated Property |
| Cp,gas | 304.78 | J/mol×K | 704.82 | Joback Calculated Property |
| Cp,gas | 313.53 | J/mol×K | 747.42 | Joback Calculated Property |
| Cp,gas | 321.52 | J/mol×K | 790.02 | Joback Calculated Property |
| Cp,gas | 328.78 | J/mol×K | 832.62 | Joback Calculated Property |
| Cp,gas | 335.35 | J/mol×K | 875.22 | Joback Calculated Property |
| Cp,gas | 341.26 | J/mol×K | 917.82 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 434.00 ± 1.00 | K | 2.00 | NIST |
Similar Compounds
Find more compounds similar to 4-Methyl-3-nitrobenzoyl chloride.
Sources
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