- 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
- ω : Acentric Factor.
- 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 |
|---|---|---|---|
| ω | 0.5417 | Relay (1.0) Calculated Property | |
| 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° | 63.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.80; 9.01] | eV |
|
| IE | 8.80 | eV | NIST |
| IE | 9.01 | eV | NIST |
| log10WS | -3.54 | Relay (1.0) 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 | 773.50 | K | Relay (1.0) Calculated Property |
| Tfus | [317.00; 317.15] | K |
|
| Tfus | 317.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 317.00 ± 1.50 | K | NIST |
| Vc | 0.467 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [173.97; 402.23] | 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 | 9.19000e+00 | |||
| Coefficient B | 7.00820e-01 | |||
| Coefficient C | -3.74280e-04 | |||
| Coefficient D | 6.65000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 173.97 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 213.22 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 248.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 280.05 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 308.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 332.70 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 354.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 372.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 388.80 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 402.23 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [398.52; 559.73] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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
- 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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