- InChI
- InChI=1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
- InChI Key
- NXTNASSYJUXJDV-UHFFFAOYSA-N
- Formula
- C7H4ClNO3
- SMILES
- O=C(Cl)c1cccc([N+](=O)[O-])c1
- Molecular Weight1
- 185.56
- CAS
- 121-90-4
- Other Names
-
- 3-Nitrobenzoyl chloride
- Benzoyl chloride, m-nitro-
- Chlorid kyseliny m-nitrobenzoove
- m-Nitrobenzoyl chloride
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor 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 |
|---|---|---|---|
| ΔfG° | 5.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -101.83 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.84 | kJ/mol | Joback Calculated Property |
| log10WS | -3.01 | Crippen Calculated Property | |
| logPoct/wat | 1.974 | Crippen Calculated Property | |
| McVol | 116.960 | ml/mol | McGowan Calculated Property |
| Pc | 4238.55 | kPa | Joback Calculated Property |
| Tboil | 549.70 | K | NIST |
| Tc | 895.19 | K | Joback Calculated Property |
| Tfus | 431.05 | K | Joback Calculated Property |
| Vc | 0.457 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [250.84; 292.21] | J/mol×K | [634.36; 895.19] | 
|
| Cp,gas | 250.84 | J/mol×K | 634.36 | Joback Calculated Property |
| Cp,gas | 259.60 | J/mol×K | 677.83 | Joback Calculated Property |
| Cp,gas | 267.55 | J/mol×K | 721.30 | Joback Calculated Property |
| Cp,gas | 274.74 | J/mol×K | 764.78 | Joback Calculated Property |
| Cp,gas | 281.22 | J/mol×K | 808.25 | Joback Calculated Property |
| Cp,gas | 287.03 | J/mol×K | 851.72 | Joback Calculated Property |
| Cp,gas | 292.21 | J/mol×K | 895.19 | Joback Calculated Property |
| ΔvapH | 62.40 | kJ/mol | 489.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [417.31; 579.04] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.82751e+01 | |||
| Coefficient B | -7.50643e+03 | |||
| Temperature range, min. | 417.31 | |||
| Temperature range, max. | 579.04 | |||
| Pvap | 1.33 | kPa | 417.31 | Calculated Property |
| Pvap | 2.80 | kPa | 435.28 | Calculated Property |
| Pvap | 5.55 | kPa | 453.25 | Calculated Property |
| Pvap | 10.44 | kPa | 471.22 | Calculated Property |
| Pvap | 18.74 | kPa | 489.19 | Calculated Property |
| Pvap | 32.27 | kPa | 507.16 | Calculated Property |
| Pvap | 53.55 | kPa | 525.13 | Calculated Property |
| Pvap | 85.94 | kPa | 543.10 | Calculated Property |
| Pvap | 133.79 | kPa | 561.07 | Calculated Property |
| Pvap | 202.65 | kPa | 579.04 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoyl chloride, 3-nitro-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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