- InChI
- InChI=1S/C6H4INO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
- InChI Key
- JXMZUNPWVXQADG-UHFFFAOYSA-N
- Formula
- C6H4INO2
- SMILES
- O=[N+]([O-])c1ccccc1I
- Molecular Weight1
- 249.01
- CAS
- 609-73-4
- Other Names
-
- 1-Iodo-2-nitrobenzene
- 2-Iodonitrobenzene
- 2-Nitroiodobenzene
- 2-nitrophenyl iodide
- o-Iodonitrobenzene
- o-Nitroiodobenzene
- o-nitrophenyl iodide
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor 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 | 0.4279 | Relay (1.0) Calculated Property | |
| ΔfG° | 196.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 159.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.36 | Relay (1.0) 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 | 561.70 | K | NIST |
| Tc | 831.01 | K | Relay (1.0) Calculated Property |
| Tfus | 317.87 | K | Relay (1.0) Calculated Property |
| Vc | 0.376 | m3/kmol | Relay (1.0) 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 |
| ΔvapH | [59.90; 89.90] | kJ/mol | [298.15; 498.00] |
|
| ΔvapH | 89.90 | kJ/mol | 298.15 | Experimental and computational study of the thermochemistry of the three iodonitrobenzene isomers |
| ΔvapH | 59.90 | kJ/mol | 498.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [435.20; 561.70] | K | [2.40; 97.20] |
|
| Tboilr | 435.20 | K | 2.40 | NIST |
| Tboilr | 561.70 | K | 97.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [420.73; 595.41] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.74121e+01 | |||
| Coefficient B | -7.20479e+03 | |||
| Temperature range, min. | 420.73 | |||
| Temperature range, max. | 595.41 | |||
| Pvap | 1.33 | kPa | 420.73 | Calculated Property |
| Pvap | 2.84 | kPa | 440.14 | Calculated Property |
| Pvap | 5.66 | kPa | 459.55 | Calculated Property |
| Pvap | 10.69 | kPa | 478.96 | Calculated Property |
| Pvap | 19.21 | kPa | 498.37 | Calculated Property |
| Pvap | 33.02 | kPa | 517.77 | Calculated Property |
| Pvap | 54.59 | kPa | 537.18 | Calculated Property |
| Pvap | 87.15 | kPa | 556.59 | Calculated Property |
| Pvap | 134.80 | kPa | 576.00 | Calculated Property |
| Pvap | 202.66 | kPa | 595.41 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-iodo-2-nitro-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Experimental and computational study of the thermochemistry of the three iodonitrobenzene isomers
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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