- InChI
- InChI=1S/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3
- InChI Key
- RXAKLPGKSXJZEF-UHFFFAOYSA-N
- Formula
- C8H9NO2
- SMILES
- CCc1cccc([N+](=O)[O-])c1
- Molecular Weight1
- 151.17
- CAS
- 7369-50-8
- Other Names
-
- Benzene, 1-ethyl-3-nitro-
- Nitrobenzene, 3-ethyl-
- ω : Acentric Factor.
- 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).
- 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 | 0.4992 | Relay (1.0) Calculated Property | |
| ΔfG° | 154.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 12.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.64 ± 0.03 | eV | NIST |
| log10WS | -3.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.157 | Crippen Calculated Property | |
| McVol | 117.240 | ml/mol | McGowan Calculated Property |
| Pc | 3637.73 | kPa | Joback Calculated Property |
| Tboil | [514.15; 515.70] | K |
|
| Tboil | 515.70 | K | NIST |
| Tboil | 514.15 ± 2.00 | K | NIST |
| Tc | 751.15 | K | Relay (1.0) Calculated Property |
| Tfus | 235.25 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.414 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [147.66; 356.72] | 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 | -1.84990e+01 | |||
| Coefficient B | 7.24780e-01 | |||
| Coefficient C | -4.53960e-04 | |||
| Coefficient D | 1.04400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 147.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 185.72 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 219.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 248.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 274.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 296.48 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 315.45 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 331.60 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 345.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 356.72 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [388.52; 546.64] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49708e+01 | |||
| Coefficient B | -4.46398e+03 | |||
| Coefficient C | -8.45010e+01 | |||
| Temperature range, min. | 388.52 | |||
| Temperature range, max. | 546.64 | |||
| Pvap | 1.33 | kPa | 388.52 | Calculated Property |
| Pvap | 2.97 | kPa | 406.09 | Calculated Property |
| Pvap | 6.10 | kPa | 423.66 | Calculated Property |
| Pvap | 11.67 | kPa | 441.23 | Calculated Property |
| Pvap | 21.00 | kPa | 458.80 | Calculated Property |
| Pvap | 35.84 | kPa | 476.36 | Calculated Property |
| Pvap | 58.44 | kPa | 493.93 | Calculated Property |
| Pvap | 91.52 | kPa | 511.50 | Calculated Property |
| Pvap | 138.34 | kPa | 529.07 | Calculated Property |
| Pvap | 202.64 | kPa | 546.64 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-ETHYL-3-NITROBENZENE.
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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