- InChI
- InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
- InChI Key
- BYFNZOKBMZKTSC-UHFFFAOYSA-N
- Formula
- C8H9NO2
- SMILES
- Cc1cc(C)cc([N+](=O)[O-])c1
- Molecular Weight1
- 151.16
- CAS
- 99-12-7
- Other Names
-
- 1,3-Dimethyl-5-nitrobenzene
- 3,5-Dimethyl-1-nitrobenzene
- 3,5-Dimethylnitrobenzene
- Benzene, 1,3-dimethyl-5-nitro-
- m-Xylene, 5-nitro-
- 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).
- 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 |
|---|---|---|---|
| EA | 1.21 ± 0.05 | eV | NIST |
| ΔfG° | 145.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -5.62 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.59 | kJ/mol | Joback Calculated Property |
| log10WS | -3.07 | Crippen 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 | 570.92 | K | Joback Calculated Property |
| Tc | 816.66 | K | Joback Calculated Property |
| Tfus | 374.99 | K | Joback Calculated Property |
| Vc | 0.458 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [264.31; 324.37] | J/mol×K | [570.92; 816.66] | 
|
| Cp,gas | 264.31 | J/mol×K | 570.92 | Joback Calculated Property |
| Cp,gas | 276.23 | J/mol×K | 611.88 | Joback Calculated Property |
| Cp,gas | 287.35 | J/mol×K | 652.83 | Joback Calculated Property |
| Cp,gas | 297.69 | J/mol×K | 693.79 | Joback Calculated Property |
| Cp,gas | 307.28 | J/mol×K | 734.75 | Joback Calculated Property |
| Cp,gas | 316.17 | J/mol×K | 775.71 | Joback Calculated Property |
| Cp,gas | 324.37 | J/mol×K | 816.66 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 546.20 | K | 98.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [413.72; 579.56] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50196e+01 | |||
| Coefficient B | -4.72104e+03 | |||
| Coefficient C | -9.32580e+01 | |||
| Temperature range, min. | 413.72 | |||
| Temperature range, max. | 579.56 | |||
| Pvap | 1.33 | kPa | 413.72 | Calculated Property |
| Pvap | 2.97 | kPa | 432.15 | Calculated Property |
| Pvap | 6.09 | kPa | 450.57 | Calculated Property |
| Pvap | 11.65 | kPa | 469.00 | Calculated Property |
| Pvap | 20.95 | kPa | 487.43 | Calculated Property |
| Pvap | 35.78 | kPa | 505.85 | Calculated Property |
| Pvap | 58.35 | kPa | 524.28 | Calculated Property |
| Pvap | 91.42 | kPa | 542.71 | Calculated Property |
| Pvap | 138.27 | kPa | 561.13 | Calculated Property |
| Pvap | 202.66 | kPa | 579.56 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Nitro-m-xylene.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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