- InChI
- InChI=1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
- InChI Key
- VLZLOWPYUQHHCG-UHFFFAOYSA-N
- Formula
- C7H7NO2
- SMILES
- O=[N+]([O-])Cc1ccccc1
- Molecular Weight1
- 137.14
- CAS
- 622-42-4
- Other Names
-
- Toluene, «alpha»-nitro-
- «alpha»-Nitrotoluene
- (Nitromethyl)benzene
- Nitrophenylmethane
- Phenylnitromethane
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- Inp : Non-polar retention indices.
- 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 |
|---|---|---|---|
| ΔcH°liquid | -3732.10 ± 2.50 | kJ/mol | NIST |
| EA | 0.65 ± 0.01 | eV | NIST |
| ΔfG° | 156.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 30.70 ± 2.80 | kJ/mol | NIST |
| ΔfH°liquid | -22.80 ± 2.60 | kJ/mol | NIST |
| ΔfusH° | 19.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.00 ± 1.00 | kJ/mol | NIST |
| log10WS | -2.44 | Crippen Calculated Property | |
| logPoct/wat | 1.463 | Crippen Calculated Property | |
| McVol | 103.150 | ml/mol | McGowan Calculated Property |
| Pc | 4178.49 | kPa | Joback Calculated Property |
| Inp | 1152.00 | NIST | |
| Tboil | 499.20 | K | NIST |
| Tc | 786.81 | K | Joback Calculated Property |
| Tfus | 338.68 | K | Joback Calculated Property |
| Vc | 0.402 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.18; 278.75] | J/mol×K | [538.08; 786.81] | 
|
| Cp,gas | 222.18 | J/mol×K | 538.08 | Joback Calculated Property |
| Cp,gas | 233.70 | J/mol×K | 579.54 | Joback Calculated Property |
| Cp,gas | 244.31 | J/mol×K | 620.99 | Joback Calculated Property |
| Cp,gas | 254.08 | J/mol×K | 662.45 | Joback Calculated Property |
| Cp,gas | 263.04 | J/mol×K | 703.90 | Joback Calculated Property |
| Cp,gas | 271.25 | J/mol×K | 745.36 | Joback Calculated Property |
| Cp,gas | 278.75 | J/mol×K | 786.81 | Joback Calculated Property |
| ΔvapH | 53.80 | kJ/mol | 388.00 | NIST |
Similar Compounds
Find more compounds similar to Benzene, (nitromethyl)-.
Sources
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