- InChI
- InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
- InChI Key
- HFZKOYWDLDYELC-UHFFFAOYSA-N
- Formula
- C8H9NO2
- SMILES
- Cc1ccc([N+](=O)[O-])cc1C
- Molecular Weight1
- 151.17
- CAS
- 99-51-4
- Other Names
-
- 1,2-Dimethyl-4-nitrobenzene
- 3,4-Dimethyl-1-nitrobenzene
- 3,4-Dimethylnitrobenzene
- 4-Nitro-1,2-dimethylbenzene
- Benzene, 1,2-dimethyl-4-nitro-
- o-Xylene, 4-nitro-
- p-Nitro-o-xylene
- para-Nitro-ortho-xylene
- ω : Acentric Factor.
- 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).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5143 | Relay (1.0) Calculated Property | |
| EA | 0.92 ± 0.05 | eV | NIST |
| ΔfG° | 145.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 3.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.212 | Crippen Calculated Property | |
| McVol | 117.240 | ml/mol | McGowan Calculated Property |
| Pc | 3572.80 | kPa | Joback Calculated Property |
| Tboil | 522.25 | K | Relay (1.0) Calculated Property |
| Tc | 767.14 | K | Relay (1.0) Calculated Property |
| Tfus | [301.70; 303.65] | K |
|
| Tfus | 303.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 301.70 ± 1.00 | K | NIST |
| Vc | 0.417 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 63.60 | kJ/mol | 467.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 416.20 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [150.21; 353.68] | 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 | -4.20000e+00 | |||
| Coefficient B | 6.65300e-01 | |||
| Coefficient C | -3.86920e-04 | |||
| Coefficient D | 7.95000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 150.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 186.26 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 218.37 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 246.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 271.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 293.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 312.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 328.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 342.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 353.68 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [395.32; 545.08] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.56588e+01 | |||
| Coefficient B | -4.74134e+03 | |||
| Coefficient C | -8.68640e+01 | |||
| Temperature range, min. | 395.32 | |||
| Temperature range, max. | 545.08 | |||
| Pvap | 1.33 | kPa | 395.32 | Calculated Property |
| Pvap | 2.93 | kPa | 411.96 | Calculated Property |
| Pvap | 5.96 | kPa | 428.60 | Calculated Property |
| Pvap | 11.34 | kPa | 445.24 | Calculated Property |
| Pvap | 20.40 | kPa | 461.88 | Calculated Property |
| Pvap | 34.91 | kPa | 478.52 | Calculated Property |
| Pvap | 57.18 | kPa | 495.16 | Calculated Property |
| Pvap | 90.11 | kPa | 511.80 | Calculated Property |
| Pvap | 137.20 | kPa | 528.44 | Calculated Property |
| Pvap | 202.63 | kPa | 545.08 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-NITRO-O-XYLENE.
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).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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