- InChI
- InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
- InChI Key
- TYMLOMAKGOJONV-UHFFFAOYSA-N
- Formula
- C6H6N2O2
- SMILES
- Nc1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 138.12
- CAS
- 100-01-6
- Other Names
-
- 1-amino-4-nitrobenzene
- 4-Aminonitrobenzene
- 4-Nitraniline
- 4-nitroaniline
- 4-nitrobenzenamine
- Aniline, 4-nitro-
- Aniline, p-nitro-
- Azoamine Red 2H
- Azoamine Red Zh
- Azofix Red GG Salt
- Azoic Diazo Component 37
- C.I. 37035
- C.I. Azoic Diazo Component 37
- C.I. Developer 17
- Developer P
- Devol Red GG
- Diazo Fast Red GG
- Fast Red 2G Base
- Fast Red 2G Salt
- Fast Red Base 2J
- Fast Red Base GG
- Fast Red GG Base
- Fast Red GG Salt
- Fast Red MP Base
- Fast Red P Base
- Fast Red P Salt
- Fast Red Salt 2J
- Fast Red Salt GG
- NCI-C60786
- NSC 9797
- Naphtoelan Red GG Base
- Nitrazol CF extra
- PNA
- Paranitroaniline
- Rcra waste number P077
- Red 2G Base
- Shinnippon Fast Red GG Base
- aniline, p-nitro
- benzenamine, 4-nitro-
- p-Aminonitrobenzene
- p-Nitraniline
- p-Nitroanilina
- p-Nitrophenylamine
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- EA : Electron affinity (eV).
- 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).
- NFPA Fire : NFPA Fire Rating.
- NFPA Health : NFPA Health Rating.
- NFPA Safety : NFPA Safety Rating.
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| PAff | 866.00 | kJ/mol | NIST |
| BasG | 834.20 | kJ/mol | NIST |
| ΔcH°solid | [-3180.00; -3172.98] | kJ/mol |
|
| ΔcH°solid | -3172.98 ± 0.90 | kJ/mol | NIST |
| ΔcH°solid | -3176.00 ± 0.80 | kJ/mol | NIST |
| ΔcH°solid | -3180.00 ± 3.20 | kJ/mol | NIST |
| ΔcH°solid | -3177.10 | kJ/mol | NIST |
| EA | [0.75; 0.92] | eV |
|
| EA | 0.75 ± 0.10 | eV | NIST |
| EA | 0.92 ± 0.09 | eV | NIST |
| ΔfH°gas | 55.20 ± 1.80 | kJ/mol | NIST |
| ΔfH°solid | [-45.60; -38.50] | kJ/mol |
|
| ΔfH°solid | -45.60 ± 1.20 | kJ/mol | NIST |
| ΔfH°solid | -43.10 ± 0.80 | kJ/mol | NIST |
| ΔfH°solid | -38.50 ± 3.20 | kJ/mol | NIST |
| ΔfH°solid | -41.50 | kJ/mol | NIST |
| ΔfusH° | 21.51 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [99.30; 101.50] | kJ/mol |
|
| ΔsubH° | 101.40 ± 1.30 | kJ/mol | NIST |
| ΔsubH° | 101.50 ± 1.70 | kJ/mol | NIST |
| ΔsubH° | 100.40 ± 2.10 | kJ/mol | NIST |
| ΔsubH° | 101.00 ± 1.00 | kJ/mol | NIST |
| ΔsubH° | 100.90 ± 0.60 | kJ/mol | NIST |
| ΔsubH° | 101.30 ± 0.70 | kJ/mol | NIST |
| ΔsubH° | Outlier 99.30 ± 1.70 | kJ/mol | NIST |
| ΔsubH° | 100.70 ± 2.50 | kJ/mol | NIST |
| ΔvapH° | 75.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.34; 8.85] | eV |
|
| IE | 8.43 | eV | NIST |
| IE | 8.34 ± 0.01 | eV | NIST |
| IE | 8.60 ± 0.10 | eV | NIST |
| IE | 8.85 | eV | NIST |
| IE | 8.60 | eV | NIST |
| log10WS | [-2.37; -2.37] |
|
|
| log10WS | -2.37 | Aq. Solubility Prediction | |
| log10WS | -2.37 | Estimated Solubility | |
| logPoct/wat | 1.177 | Crippen Calculated Property | |
| McVol | 99.040 | ml/mol | McGowan Calculated Property |
| NFPA Fire | 1 | KDB | |
| NFPA Health | 3 | KDB | |
| NFPA Safety | 3 | KDB | |
| Inp | [273.60; 1560.00] |
|
|
| Inp | 1560.00 | NIST | |
| Inp | 1560.00 | NIST | |
| Inp | 273.60 | NIST | |
| Inp | 273.75 | NIST | |
| Inp | 273.75 | NIST | |
| Tboil | 559.03 | K | Relay (1.0) Calculated Property |
| Tfus | [414.15; 422.15] | K |
|
| Tfus | 420.15 | K | KDB |
| Tfus | 421.05 | K | Aq. Solubility Prediction |
| Tfus | Outlier 414.15 ± 0.60 | K | NIST |
| Tfus | 420.65 ± 0.20 | K | NIST |
| Tfus | 421.60 ± 0.20 | K | NIST |
| Tfus | 419.90 ± 0.40 | K | NIST |
| Tfus | 422.15 ± 1.00 | K | NIST |
| Tfus | 421.00 ± 2.00 | K | NIST |
| Tfus | 420.15 ± 3.00 | K | NIST |
| Tfus | 420.70 ± 0.30 | K | NIST |
Cheméo can also estimate Critical Temperature, 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 |
|---|---|---|---|---|
| Cp,gas | [226.03; 273.34] | J/mol×K | [592.71; 856.36] |
|
| Cp,gas | 226.03 | J/mol×K | 592.71 | Joback Calculated Property |
| Cp,gas | 235.82 | J/mol×K | 636.65 | Joback Calculated Property |
| Cp,gas | 244.79 | J/mol×K | 680.59 | Joback Calculated Property |
| Cp,gas | 252.98 | J/mol×K | 724.54 | Joback Calculated Property |
| Cp,gas | 260.43 | J/mol×K | 768.48 | Joback Calculated Property |
| Cp,gas | 267.21 | J/mol×K | 812.42 | Joback Calculated Property |
| Cp,gas | 273.34 | J/mol×K | 856.36 | Joback Calculated Property |
| Cp,solid | [154.20; 184.90] | J/mol×K | [297.90; 323.00] |
|
| Cp,solid | 165.70 | J/mol×K | 297.90 | NIST |
| Cp,solid | 169.00 | J/mol×K | 298.00 | NIST |
| Cp,solid | 154.20 | J/mol×K | 298.15 | NIST |
| Cp,solid | 184.90 | J/mol×K | 323.00 | NIST |
| ΔfusH | [21.09; 21.15] | kJ/mol | [420.20; 420.70] |
|
| ΔfusH | 21.09 | kJ/mol | 420.20 | NIST |
| ΔfusH | 21.15 | kJ/mol | 420.65 | NIST |
| ΔfusH | 21.09 | kJ/mol | 420.70 | NIST |
| ΔfusH | 21.09 | kJ/mol | 420.70 | NIST |
| ΔsubH | [97.50; 109.30] | kJ/mol | [303.00; 362.00] |
|
| ΔsubH | 109.20 ± 4.20 | kJ/mol | 303.00 | NIST |
| ΔsubH | 109.30 | kJ/mol | 333.00 | NIST |
| ΔsubH | 97.50 ± 1.70 | kJ/mol | 356.00 | NIST |
| ΔsubH | 98.70 ± 2.50 | kJ/mol | 361.00 | NIST |
| ΔsubH | 99.00 ± 3.00 | kJ/mol | 361.00 | NIST |
| ΔsubH | 103.30 ± 1.70 | kJ/mol | 362.00 | NIST |
| ΔvapH | [70.00; 77.90] | kJ/mol | [505.50; 512.00] |
|
| ΔvapH | 77.90 | kJ/mol | 505.50 | NIST |
| ΔvapH | 70.00 | kJ/mol | 512.00 | NIST |
| Psub | [3.20e-05; 0.10] | kPa | [323.15; 413.15] |
|
| Psub | 3.20e-05 | kPa | 323.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 2.98e-04 | kPa | 343.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 2.05e-03 | kPa | 363.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 0.01 | kPa | 383.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 0.05 | kPa | 403.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 0.10 | kPa | 413.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| ΔfusS | [50.10; 50.30] | J/mol×K | [420.65; 420.70] |
|
| ΔfusS | 50.30 | J/mol×K | 420.65 | NIST |
| ΔfusS | 50.10 | J/mol×K | 420.70 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 533.20 | K | 13.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.17; 202.67] | kPa | [420.65; 641.89] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.70988e+01 | |||
| Coefficient B | -6.95603e+03 | |||
| Coefficient C | -5.17590e+01 | |||
| Temperature range, min. | 420.65 | |||
| Temperature range, max. | 641.89 | |||
| Pvap | 0.17 | kPa | 420.65 | Calculated Property |
| Pvap | 0.56 | kPa | 445.23 | Calculated Property |
| Pvap | 1.58 | kPa | 469.81 | Calculated Property |
| Pvap | 3.99 | kPa | 494.40 | Calculated Property |
| Pvap | 9.12 | kPa | 518.98 | Calculated Property |
| Pvap | 19.20 | kPa | 543.56 | Calculated Property |
| Pvap | 37.64 | kPa | 568.14 | Calculated Property |
| Pvap | 69.43 | kPa | 592.73 | Calculated Property |
| Pvap | 121.42 | kPa | 617.31 | Calculated Property |
| Pvap | 202.67 | kPa | 641.89 | Calculated Property |
| Pvap | [0.16; 268.03] | kPa | [420.65; 658.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | -7.53103e+01 | |||
| Coefficient B | -4.12308e+03 | |||
| Coefficient C | 1.40535e+01 | |||
| Coefficient D | -9.31048e-06 | |||
| Temperature range, min. | 420.65 | |||
| Temperature range, max. | 658.15 | |||
| Pvap | 0.16 | kPa | 420.65 | Calculated Property |
| Pvap | 0.53 | kPa | 447.04 | Calculated Property |
| Pvap | 1.59 | kPa | 473.43 | Calculated Property |
| Pvap | 4.25 | kPa | 499.82 | Calculated Property |
| Pvap | 10.29 | kPa | 526.21 | Calculated Property |
| Pvap | 22.82 | kPa | 552.59 | Calculated Property |
| Pvap | 46.77 | kPa | 578.98 | Calculated Property |
| Pvap | 89.22 | kPa | 605.37 | Calculated Property |
| Pvap | 159.37 | kPa | 631.76 | Calculated Property |
| Pvap | 268.03 | kPa | 658.15 | Calculated Property |
Similar Compounds
Find more compounds similar to p-Nitroaniline.
Mixtures
- Carbon dioxide + p-Nitroaniline
- n-Hexane + Carbon dioxide + p-Nitroaniline
- Carbon dioxide + Ethanol + p-Nitroaniline
- Ethanol + p-Nitroaniline
- 2-Nitroaniline + Ethanol + p-Nitroaniline
Sources
- KDB Vapor Pressure Data
- 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
- Thermochemistry of phase transitions of aromatic amines: Estimation of the sublimation enthalpy at 298.15 K through the fusion enthalpy
- Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
- Solid-Liquid Phase Diagram of the Ternary System of p-Nitroaniline + o-Nitroaniline + Ethanol
- Solubility of p-Nitroaniline in Supercritical Carbon Dioxide with and without Mixed Cosolvents
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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