- InChI
- InChI=1S/C10H13NO2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-5,7-8H,2-3,6H2,1H3
- InChI Key
- RSVIEXUVWMYRGB-UHFFFAOYSA-N
- Formula
- C10H13NO2
- SMILES
- CCCCc1ccccc1[N+](=O)[O-]
- Molecular Weight1
- 179.22
- CAS
- 7137-55-5
- Other Names
-
- Benzene, 1-butyl-2-nitro-
- 1-butyl-2-nitrobenzene
- 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).
- Ip : Polar retention indices.
- 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 | 0.5785 | Relay (1.0) Calculated Property | |
| ΔfG° | 171.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -29.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.937 | Crippen Calculated Property | |
| McVol | 145.420 | ml/mol | McGowan Calculated Property |
| Pc | 2921.84 | kPa | Joback Calculated Property |
| Ip | 2056.00 | NIST | |
| Tboil | 546.56 | K | Relay (1.0) Calculated Property |
| Tc | 774.24 | K | Relay (1.0) Calculated Property |
| Tfus | 255.07 | K | Relay (1.0) Calculated Property |
| Vc | 0.517 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.08; 459.90] | 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 | -2.03170e+01 | |||
| Coefficient B | 9.14780e-01 | |||
| Coefficient C | -5.62760e-04 | |||
| Coefficient D | 1.28200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 190.08 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 238.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 281.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 319.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 352.17 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 380.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 405.48 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 426.62 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 444.63 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 459.90 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to o-nitrobutylbenzene.
Sources
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