- InChI
- InChI=1S/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
- InChI Key
- SCEKDQTVGHRSNS-UHFFFAOYSA-N
- Formula
- C9H11NO2
- SMILES
- Cc1cc(C)c([N+](=O)[O-])c(C)c1
- Molecular Weight1
- 165.19
- CAS
- 603-71-4
- Other Names
-
- 1,3,5-Trimethyl-2-nitrobenzene
- 2,4,6-Trimethyl-1-nitrobenzene
- 2,4,6-Trimethylnitrobenzene
- 2-Nitromesitylene
- Mesitylene, 2-nitro-
- Mononitromesitylene
- NSC 5413
- Nitromesitylene
- 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).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- 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 |
|---|---|---|---|
| PAff | 823.80 | kJ/mol | NIST |
| BasG | 793.10 | kJ/mol | NIST |
| ΔcH°solid | -5008.20 ± 1.60 | kJ/mol | NIST |
| EA | [0.70; 0.78] | eV |
|
| EA | 0.70 ± 0.10 | eV | NIST |
| EA | 0.71 ± 0.10 | eV | NIST |
| EA | 0.71 ± 0.09 | eV | NIST |
| EA | 0.78 ± 0.05 | eV | NIST |
| ΔfG° | 143.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -26.80 ± 2.20 | kJ/mol | NIST |
| ΔfH°solid | -105.40 ± 2.00 | kJ/mol | NIST |
| ΔfusH° | 23.30 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [78.60; 78.60] | kJ/mol |
|
| ΔsubH° | 78.60 ± 1.00 | kJ/mol | NIST |
| ΔsubH° | 78.60 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 56.48 | kJ/mol | Joback Calculated Property |
| IE | [8.80; 9.01] | eV |
|
| IE | 8.80 | eV | NIST |
| IE | 9.01 | eV | NIST |
| log10WS | -3.55 | Crippen Calculated Property | |
| logPoct/wat | 2.520 | Crippen Calculated Property | |
| McVol | 131.330 | ml/mol | McGowan Calculated Property |
| Pc | 3142.03 | kPa | Joback Calculated Property |
| Tboil | 528.20 | K | NIST |
| Tc | 840.34 | K | Joback Calculated Property |
| Tfus | 317.00 ± 1.50 | K | NIST |
| Vc | 0.513 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [308.91; 373.27] | J/mol×K | [598.78; 840.34] |
|
| Cp,gas | 308.91 | J/mol×K | 598.78 | Joback Calculated Property |
| Cp,gas | 321.55 | J/mol×K | 639.04 | Joback Calculated Property |
| Cp,gas | 333.39 | J/mol×K | 679.30 | Joback Calculated Property |
| Cp,gas | 344.46 | J/mol×K | 719.56 | Joback Calculated Property |
| Cp,gas | 354.78 | J/mol×K | 759.82 | Joback Calculated Property |
| Cp,gas | 364.37 | J/mol×K | 800.08 | Joback Calculated Property |
| Cp,gas | 373.27 | J/mol×K | 840.34 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [398.52; 559.73] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49891e+01 | |||
| Coefficient B | -4.56548e+03 | |||
| Coefficient C | -8.79760e+01 | |||
| Temperature range, min. | 398.52 | |||
| Temperature range, max. | 559.73 | |||
| Pvap | 1.33 | kPa | 398.52 | Calculated Property |
| Pvap | 2.97 | kPa | 416.43 | Calculated Property |
| Pvap | 6.10 | kPa | 434.34 | Calculated Property |
| Pvap | 11.66 | kPa | 452.26 | Calculated Property |
| Pvap | 20.98 | kPa | 470.17 | Calculated Property |
| Pvap | 35.82 | kPa | 488.08 | Calculated Property |
| Pvap | 58.40 | kPa | 505.99 | Calculated Property |
| Pvap | 91.48 | kPa | 523.91 | Calculated Property |
| Pvap | 138.31 | kPa | 541.82 | Calculated Property |
| Pvap | 202.65 | kPa | 559.73 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,3,5-trimethyl-2-nitro-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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