- InChI
- InChI=1S/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
- InChI Key
- HDFQKJQEWGVKCQ-UHFFFAOYSA-N
- Formula
- C8H9NO2
- SMILES
- Cc1cccc(C)c1[N+](=O)[O-]
- Molecular Weight1
- 151.16
- CAS
- 81-20-9
- Other Names
-
- 1,3-Dimethyl-2-nitrobenzene
- 2,6-Dimethylnitrobenzene
- 2-Nitro-1,3-dimethylbenzene
- 2-Nitro-m-xylene
- m-Xylene, 2-nitro-
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase 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 |
|---|---|---|---|
| ΔcH°liquid | -4383.50 ± 0.70 | kJ/mol | NIST |
| EA | [0.74; 2.61] | eV |
|
| EA | 0.81 ± 0.05 | eV | NIST |
| EA | 0.74 ± 0.09 | eV | NIST |
| EA | 2.61 ± 0.05 | eV | NIST |
| ΔfG° | 145.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 8.60 ± 1.60 | kJ/mol | NIST |
| ΔfH°liquid | -50.80 ± 1.30 | kJ/mol | NIST |
| ΔfusH° | 21.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [57.50; 59.40] | kJ/mol |
|
| ΔvapH° | 57.50 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 59.40 ± 0.90 | kJ/mol | NIST |
| IE | [9.17; 9.17] | eV |
|
| IE | 9.17 ± 0.01 | eV | NIST |
| IE | 9.17 | eV | NIST |
| 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 | [288.00; 288.55] | K |
|
| Tfus | 288.00 ± 0.40 | K | NIST |
| Tfus | 288.55 ± 0.30 | K | NIST |
| 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 |
| ΔvapH | [49.70; 57.20] | kJ/mol | [303.50; 435.50] |
|
| ΔvapH | 57.20 ± 0.80 | kJ/mol | 303.50 | NIST |
| ΔvapH | 49.70 | kJ/mol | 435.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 498.20 | K | 99.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [375.32; 528.30] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.50126e+01 | |||
| Coefficient B | -4.34986e+03 | |||
| Coefficient C | -7.99140e+01 | |||
| Temperature range, min. | 375.32 | |||
| Temperature range, max. | 528.30 | |||
| Pvap | 1.33 | kPa | 375.32 | Calculated Property |
| Pvap | 2.97 | kPa | 392.32 | Calculated Property |
| Pvap | 6.09 | kPa | 409.32 | Calculated Property |
| Pvap | 11.65 | kPa | 426.31 | Calculated Property |
| Pvap | 20.96 | kPa | 443.31 | Calculated Property |
| Pvap | 35.78 | kPa | 460.31 | Calculated Property |
| Pvap | 58.36 | kPa | 477.31 | Calculated Property |
| Pvap | 91.43 | kPa | 494.30 | Calculated Property |
| Pvap | 138.27 | kPa | 511.30 | Calculated Property |
| Pvap | 202.64 | kPa | 528.30 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,3-dimethyl-2-nitro-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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