- InChI
- InChI=1S/C9H11NO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7H,1-2H3
- InChI Key
- BSMKYQUHXQAVKG-UHFFFAOYSA-N
- Formula
- C9H11NO2
- SMILES
- CC(C)c1ccccc1[N+](=O)[O-]
- Molecular Weight1
- 165.19
- CAS
- 6526-72-3
- Other Names
-
- 1-Isopropyl-2-nitrobenzene
- 1-Nitro-2-isopropylbenzene
- 2-Isopropylnitrobenzene
- 2-Nitroisopropylbenzene
- Benzene, 1-(1-methylethyl)-2-nitro-
- Cumene, o-nitro-
- o-Isopropylnitrobenzene
- o-Nitrocumene
- o-Nitroisopropylbenzene
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 160.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -20.07 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.60 ± 0.70 | kJ/mol | NIST |
| log10WS | -3.31 | Crippen Calculated Property | |
| logPoct/wat | 2.718 | Crippen Calculated Property | |
| McVol | 131.330 | ml/mol | McGowan Calculated Property |
| Pc | 3280.28 | kPa | Joback Calculated Property |
| Tboil | 588.38 | K | Joback Calculated Property |
| Tc | 833.34 | K | Joback Calculated Property |
| Tfus | 358.74 | K | Joback Calculated Property |
| Vc | 0.507 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [311.23; 378.76] | J/mol×K | [588.38; 833.34] | 
|
| Cp,gas | 311.23 | J/mol×K | 588.38 | Joback Calculated Property |
| Cp,gas | 324.77 | J/mol×K | 629.21 | Joback Calculated Property |
| Cp,gas | 337.33 | J/mol×K | 670.03 | Joback Calculated Property |
| Cp,gas | 348.96 | J/mol×K | 710.86 | Joback Calculated Property |
| Cp,gas | 359.71 | J/mol×K | 751.69 | Joback Calculated Property |
| Cp,gas | 369.63 | J/mol×K | 792.51 | Joback Calculated Property |
| Cp,gas | 378.76 | J/mol×K | 833.34 | Joback Calculated Property |
| ΔvapH | 65.50 ± 0.70 | kJ/mol | 300.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [398.12; 570.56] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.43515e+01 | |||
| Coefficient B | -4.36379e+03 | |||
| Coefficient C | -8.78370e+01 | |||
| Temperature range, min. | 398.12 | |||
| Temperature range, max. | 570.56 | |||
| Pvap | 1.33 | kPa | 398.12 | Calculated Property |
| Pvap | 3.02 | kPa | 417.28 | Calculated Property |
| Pvap | 6.26 | kPa | 436.44 | Calculated Property |
| Pvap | 12.01 | kPa | 455.60 | Calculated Property |
| Pvap | 21.61 | kPa | 474.76 | Calculated Property |
| Pvap | 36.80 | kPa | 493.92 | Calculated Property |
| Pvap | 59.72 | kPa | 513.08 | Calculated Property |
| Pvap | 92.95 | kPa | 532.24 | Calculated Property |
| Pvap | 139.48 | kPa | 551.40 | Calculated Property |
| Pvap | 202.66 | kPa | 570.56 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Nitrocumene.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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