- InChI
- InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2
- InChI Key
- DPJCXCZTLWNFOH-UHFFFAOYSA-N
- Formula
- C6H6N2O2
- SMILES
- Nc1ccccc1[N+](=O)[O-]
- Molecular Weight1
- 138.13
- CAS
- 88-74-4
- Other Names
-
- 1-Nitro-2-aminobenzene
- 1-amino-2-nitrobenzene
- 2-Aminonitrobenzene
- 2-Nitro-benzeneamine
- 2-Nitrobenzenamine
- Aniline, o-nitro-
- Azoene Fast Orange GR Base
- Azoene Fast Orange GR Salt
- Azofix Orange GR Salt
- Azogene Fast Orange GR
- Azoic Diazo Component 6
- Benzenamine, 2-nitro-
- Brentamine Fast Orange GR Base
- Brentamine Fast Orange GR Salt
- C.I. 37025
- C.I. Azoic Diazo Component 6
- Devol Orange B
- Devol Orange Salt B
- Diazo Fast Orange GR
- Fast Orange Base GR
- Fast Orange Base JR
- Fast Orange GR Base
- Fast Orange GR Salt
- Fast Orange O Base
- Fast Orange O Salt
- Fast Orange Salt GR
- Fast Orange Salt JR
- Hiltonil Fast Orange GR Base
- Hiltosal Fast Orange GR Salt
- Hindasol Orange GR Salt
- NSC 9796
- Natasol Fast Orange GR Salt
- ONA
- Orange Base Ciba II
- Orange Base Irga II
- Orange GRS Salt
- Orange Salt Ciba II
- Orange Salt Irga II
- Orthonitroaniline
- o-Aminonitrobenzene
- o-Nitranilin
- o-Nitraniline
- o-nitroaniline
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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).
- 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).
- Psub : Sublimation pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 |
|---|---|---|---|
| ω | 0.7080 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔcH°solid | [-3192.30; -3192.00] | kJ/mol |
|
| ΔcH°solid | -3192.00 ± 0.40 | kJ/mol | NIST |
| ΔcH°solid | -3192.30 | kJ/mol | NIST |
| ΔfH°gas | 71.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-26.30; -26.00] | kJ/mol |
|
| ΔfH°solid | -26.00 ± 0.40 | kJ/mol | NIST |
| ΔfH°solid | -26.30 | kJ/mol | NIST |
| ΔfusH° | 21.51 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 89.00 ± 0.70 | kJ/mol | NIST |
| ΔvapH° | 64.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.27; 8.66] | eV |
|
| IE | 8.27 ± 0.01 | eV | NIST |
| IE | 8.66 | eV | NIST |
| IE | 8.43 | eV | NIST |
| log10WS | [-1.96; -1.96] |
|
|
| log10WS | -1.96 | Aq. Solubility Prediction | |
| log10WS | -1.96 | Estimated Solubility | |
| logPoct/wat | 1.177 | Crippen Calculated Property | |
| McVol | 99.040 | ml/mol | McGowan Calculated Property |
| Pc | 5501.95 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [241.10; 1402.00] |
|
|
| Inp | 1402.00 | NIST | |
| Inp | 241.10 | NIST | |
| Inp | 241.10 | NIST | |
| Tboil | 557.20 | K | NIST |
| Tc | 800.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [342.00; 345.15] | K |
|
| Tfus | 345.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 344.15 ± 0.50 | K | NIST |
| Tfus | 344.30 ± 0.20 | K | NIST |
| Tfus | 343.75 ± 0.30 | K | NIST |
| Tfus | 342.00 ± 1.50 | K | NIST |
| Tfus | 344.60 ± 0.15 | K | NIST |
| Tfus | 342.45 ± 0.30 | K | NIST |
| Tfus | 342.90 ± 0.10 | K | NIST |
| Vc | 0.370 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [164.40; 168.20] | J/mol×K | [297.90; 298.00] |
|
| Cp,solid | 168.20 | J/mol×K | 297.90 | NIST |
| Cp,solid | 164.40 | J/mol×K | 298.00 | NIST |
| ΔfusH | [16.11; 16.11] | kJ/mol | [342.50; 344.40] |
|
| ΔfusH | 16.11 | kJ/mol | 342.50 | NIST |
| ΔfusH | 16.11 | kJ/mol | 342.50 | NIST |
| ΔfusH | 16.11 | kJ/mol | 344.40 | NIST |
| ΔsubH | [79.90; 90.00] | kJ/mol | [223.00; 327.50] |
|
| ΔsubH | 90.00 ± 4.20 | kJ/mol | 223.00 | NIST |
| ΔsubH | 82.00 ± 2.00 | kJ/mol | 313.00 | NIST |
| ΔsubH | 82.00 ± 2.00 | kJ/mol | 313.00 | NIST |
| ΔsubH | 79.90 ± 1.70 | kJ/mol | 314.50 | NIST |
| ΔsubH | 87.20 ± 0.70 | kJ/mol | 327.50 | NIST |
| ΔvapH | [59.30; 64.80] | kJ/mol | [467.50; 488.00] |
|
| ΔvapH | 64.80 | kJ/mol | 467.50 | NIST |
| ΔvapH | 59.30 | kJ/mol | 488.00 | NIST |
| Psub | [3.64e-04; 8.82e-03] | kPa | [308.15; 338.15] |
|
| Psub | 3.64e-04 | kPa | 308.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 6.21e-04 | kPa | 313.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 1.09e-03 | kPa | 318.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 1.89e-03 | kPa | 323.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 3.23e-03 | kPa | 328.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 8.82e-03 | kPa | 338.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| ΔfusS | 47.00 | J/mol×K | 342.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [125.60; 289.51] | 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 | -1.01900e+01 | |||
| Coefficient B | 5.96660e-01 | |||
| Coefficient C | -3.88560e-04 | |||
| Coefficient D | 9.16000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 125.60 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 156.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 183.23 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 206.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 226.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 244.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 258.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 270.91 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 281.10 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 289.51 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [423.96; 587.58] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.71477e+01 | |||
| Coefficient B | -6.49919e+03 | |||
| Coefficient C | -3.84840e+01 | |||
| Temperature range, min. | 423.96 | |||
| Temperature range, max. | 587.58 | |||
| Pvap | 1.33 | kPa | 423.96 | Calculated Property |
| Pvap | 2.85 | kPa | 442.14 | Calculated Property |
| Pvap | 5.70 | kPa | 460.32 | Calculated Property |
| Pvap | 10.78 | kPa | 478.50 | Calculated Property |
| Pvap | 19.36 | kPa | 496.68 | Calculated Property |
| Pvap | 33.27 | kPa | 514.86 | Calculated Property |
| Pvap | 54.94 | kPa | 533.04 | Calculated Property |
| Pvap | 87.55 | kPa | 551.22 | Calculated Property |
| Pvap | 135.13 | kPa | 569.40 | Calculated Property |
| Pvap | 202.67 | kPa | 587.58 | Calculated Property |
| Pvap | [0.01; 268.08] | kPa | [344.65; 600.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.36243e+02 | |||
| Coefficient B | -1.36758e+04 | |||
| Coefficient C | -1.74694e+01 | |||
| Coefficient D | 1.08034e-05 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 344.65 | |||
| Temperature range, max. | 600.15 | |||
| Pvap | 0.01 | kPa | 344.65 | Calculated Property |
| Pvap | 0.09 | kPa | 373.04 | Calculated Property |
| Pvap | 0.44 | kPa | 401.43 | Calculated Property |
| Pvap | 1.64 | kPa | 429.82 | Calculated Property |
| Pvap | 5.07 | kPa | 458.21 | Calculated Property |
| Pvap | 13.52 | kPa | 486.59 | Calculated Property |
| Pvap | 32.15 | kPa | 514.98 | Calculated Property |
| Pvap | 69.75 | kPa | 543.37 | Calculated Property |
| Pvap | 140.75 | kPa | 571.76 | Calculated Property |
| Pvap | 268.08 | kPa | 600.15 | Calculated Property |
| Pvap | [0.13; 99.73] | kPa | [377.00; 557.70] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.77104e+01 | |||
| Coefficient B | -7.06301e+03 | |||
| Coefficient C | -1.88650e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 377.00 | |||
| Temperature range, max. | 557.70 | |||
| Pvap | 0.13 | kPa | 377.00 | Calculated Property |
| Pvap | 0.38 | kPa | 397.08 | Calculated Property |
| Pvap | 0.98 | kPa | 417.16 | Calculated Property |
| Pvap | 2.29 | kPa | 437.23 | Calculated Property |
| Pvap | 4.96 | kPa | 457.31 | Calculated Property |
| Pvap | 10.04 | kPa | 477.39 | Calculated Property |
| Pvap | 19.16 | kPa | 497.47 | Calculated Property |
| Pvap | 34.71 | kPa | 517.54 | Calculated Property |
| Pvap | 60.05 | kPa | 537.62 | Calculated Property |
| Pvap | 99.73 | kPa | 557.70 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Nitroaniline.
Mixtures
Sources
- KDB Vapor Pressure Data
- 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).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
- New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
- Solid-Liquid Phase Diagram of the Ternary System of p-Nitroaniline + o-Nitroaniline + Ethanol
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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