- InChI
- InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
- InChI Key
- CFBYEGUGFPZCNF-UHFFFAOYSA-N
- Formula
- C7H7NO3
- SMILES
- COc1ccccc1[N+](=O)[O-]
- Molecular Weight1
- 153.14
- CAS
- 91-23-6
- Other Names
-
- 1-Methoxy-2-nitrobenzene
- 1-Nitro-2-methoxybenzene
- 2-Methoxy-1-nitrobenzene
- 2-Methoxynitrobenzene
- 2-Nitroanisole
- Anisole, o-nitro-
- NCI-C60388
- UN 2730
- o-Nitro(methoxy)benzene
- o-Nitroanisole
- o-Nitrobenzene methyl ether
- o-Nitrophenyl methyl ether
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 41.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -105.73 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.12 | kJ/mol | Joback Calculated Property |
| IE | [8.80; 9.04] | eV |
|
| IE | 8.80 | eV | NIST |
| IE | 9.04 | eV | NIST |
| log10WS | [-1.96; -1.96] |
|
|
| log10WS | -1.96 | Aq. Sol... | |
| log10WS | -1.96 | Estimat... | |
| logPoct/wat | 1.603 | Crippen Calculated Property | |
| McVol | 109.020 | ml/mol | McGowan Calculated Property |
| Pc | 4010.84 | kPa | Joback Calculated Property |
| Inp | [1296.00; 1367.70] |
|
|
| Inp | 1367.70 | NIST | |
| Inp | 1296.00 | NIST | |
| Inp | 1367.70 | NIST | |
| Tboil | 546.20 | K | NIST |
| Tc | 811.60 | K | Joback Calculated Property |
| Tfus | [282.35; 283.12] | K |
|
| Tfus | 283.12 | K | Aq. Sol... |
| Tfus | 282.35 ± 0.50 | K | NIST |
| Vc | 0.419 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [242.84; 297.83] | J/mol×K | [565.48; 811.60] |
|
| Cp,gas | 242.84 | J/mol×K | 565.48 | Joback Calculated Property |
| Cp,gas | 253.81 | J/mol×K | 606.50 | Joback Calculated Property |
| Cp,gas | 264.03 | J/mol×K | 647.52 | Joback Calculated Property |
| Cp,gas | 273.53 | J/mol×K | 688.54 | Joback Calculated Property |
| Cp,gas | 282.32 | J/mol×K | 729.56 | Joback Calculated Property |
| Cp,gas | 290.41 | J/mol×K | 770.58 | Joback Calculated Property |
| Cp,gas | 297.83 | J/mol×K | 811.60 | Joback Calculated Property |
| ΔvapH | 58.60 | kJ/mol | 484.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [405.20; 583.17] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.58925e+01 | |||
| Coefficient B | -5.84932e+03 | |||
| Coefficient C | -3.03580e+01 | |||
| Temperature range, min. | 405.20 | |||
| Temperature range, max. | 583.17 | |||
| Pvap | 1.33 | kPa | 405.20 | Calculated Property |
| Pvap | 2.91 | kPa | 424.97 | Calculated Property |
| Pvap | 5.91 | kPa | 444.75 | Calculated Property |
| Pvap | 11.24 | kPa | 464.52 | Calculated Property |
| Pvap | 20.22 | kPa | 484.30 | Calculated Property |
| Pvap | 34.63 | kPa | 504.07 | Calculated Property |
| Pvap | 56.80 | kPa | 523.85 | Calculated Property |
| Pvap | 89.67 | kPa | 543.62 | Calculated Property |
| Pvap | 136.85 | kPa | 563.40 | Calculated Property |
| Pvap | 202.64 | kPa | 583.17 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-methoxy-2-nitro-.
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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