- 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-Nitro-2-methoxybenzene
- 1-methoxy-2-nitrobenzene
- 2-Methoxy-1-nitrobenzene
- 2-Methoxynitrobenzene
- Anisole, o-nitro-
- NCI-C60388
- UN 2730
- benzene, 1-methoxy-2-nitro-
- o-Nitro(methoxy)benzene
- o-Nitrobenzene methyl ether
- o-Nitrophenyl methyl ether
- o-nitroanisole
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- γ : Surface Tension (N/m).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -75.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.84 | kJ/mol | Relay (1.0) 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. Solubility Prediction | |
| log10WS | -1.96 | Estimated Solubility | |
| logPoct/wat | 1.603 | Crippen Calculated Property | |
| McVol | 109.020 | ml/mol | McGowan 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 | 757.58 | K | Relay (1.0) Calculated Property |
| Tfus | [282.35; 283.15] | K |
|
| Tfus | 283.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 283.12 | K | Aq. Solubility Prediction |
| Tfus | 282.35 ± 0.50 | K | NIST |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 58.60 | kJ/mol | 484.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [141.85; 323.63] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 7.91000e+00 | |||
| Coefficient B | 5.66580e-01 | |||
| Coefficient C | -2.88560e-04 | |||
| Coefficient D | 3.77000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 141.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 173.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 202.72 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 228.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 251.10 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 270.90 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 287.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 302.32 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 314.18 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 323.63 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [405.20; 583.17] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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 |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.05; 0.02] | N/m | [283.65; 550.15] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 8.09883e-02 | |||
| Coefficient B | -1.18500e-04 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 283.65 | |||
| Temperature range, max. | 550.15 | |||
| γ | 0.05 | N/m | 283.65 | Calculated Property |
| γ | 0.04 | N/m | 313.26 | Calculated Property |
| γ | 0.04 | N/m | 342.87 | Calculated Property |
| γ | 0.04 | N/m | 372.48 | Calculated Property |
| γ | 0.03 | N/m | 402.09 | Calculated Property |
| γ | 0.03 | N/m | 431.71 | Calculated Property |
| γ | 0.03 | N/m | 461.32 | Calculated Property |
| γ | 0.02 | N/m | 490.93 | Calculated Property |
| γ | 0.02 | N/m | 520.54 | Calculated Property |
| γ | 0.02 | N/m | 550.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Nitroanisole.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Mutual Solubilities for Water-o-Nitrotoluene System and Distribution Coefficients for Furfural and Acetic Acid in Water-o-Nitrotoluene System
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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