- InChI
- InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
- InChI Key
- CBYAZOKPJYBCHE-UHFFFAOYSA-N
- Formula
- C6H4INO2
- SMILES
- O=[N+]([O-])c1cccc(I)c1
- Molecular Weight1
- 249.01
- CAS
- 645-00-1
- Other Names
-
- 1-iodo-3-nitrobenzene
- 3-iodo-1-nitrobenzene
- 3-iodonitrobenzene
- 3-nitroiodobenzene
- 3-nitrophenyl iodide
- m-iodonitrobenzene
- m-nitroiodobenzene
- m-nitrophenyl iodide
- 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).
- 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).
- 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° | 196.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 124.00 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.85 | kJ/mol | Joback Calculated Property |
| log10WS | -3.27 | Crippen Calculated Property | |
| logPoct/wat | 2.199 | Crippen Calculated Property | |
| McVol | 114.880 | ml/mol | McGowan Calculated Property |
| Pc | 4516.42 | kPa | Joback Calculated Property |
| Tboil | 553.20 | K | NIST |
| Tc | 902.66 | K | Joback Calculated Property |
| Tfus | 397.99 | K | Joback Calculated Property |
| Vc | 0.433 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [214.25; 253.99] | J/mol×K | [613.32; 902.66] | 
|
| Cp,gas | 214.25 | J/mol×K | 613.32 | Joback Calculated Property |
| Cp,gas | 222.78 | J/mol×K | 661.54 | Joback Calculated Property |
| Cp,gas | 230.44 | J/mol×K | 709.77 | Joback Calculated Property |
| Cp,gas | 237.31 | J/mol×K | 757.99 | Joback Calculated Property |
| Cp,gas | 243.47 | J/mol×K | 806.21 | Joback Calculated Property |
| Cp,gas | 249.00 | J/mol×K | 854.43 | Joback Calculated Property |
| Cp,gas | 253.99 | J/mol×K | 902.66 | Joback Calculated Property |
| ΔsubH | [83.00; 83.20] | kJ/mol | [300.50; 351.00] |
|
| ΔsubH | 83.20 ± 1.20 | kJ/mol | 300.50 | NIST |
| ΔsubH | 83.00 ± 2.00 | kJ/mol | 351.00 | NIST |
| ΔvapH | 89.40 | kJ/mol | 298.15 | Experim... |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 426.20 | K | 1.90 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-iodo-3-nitro-.
Sources
- Crippen Method
- Crippen Method
- Experimental and computational study of the thermochemistry of the three iodonitrobenzene isomers
- Joback Method
- McGowan Method
- NIST Webbook
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