- InChI
- InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
- InChI Key
- FEYJIFXFOHFGCC-UHFFFAOYSA-N
- Formula
- C6H13NO2
- SMILES
- CCCCCC[N+](=O)[O-]
- Molecular Weight1
- 131.17
- CAS
- 646-14-0
- Other Names
-
- 1-Nitrohexane
- Nitrohexane
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5198 | Relay (1.0) Calculated Property | |
| ΔfG° | 35.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -197.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.843 | Crippen Calculated Property | |
| McVol | 112.820 | ml/mol | McGowan Calculated Property |
| Pc | 3149.09 | kPa | Joback Calculated Property |
| Inp | [970.00; 1057.28] |
|
|
| Inp | 1011.70 | NIST | |
| Inp | 1013.60 | NIST | |
| Inp | 1015.40 | NIST | |
| Inp | 1001.20 | NIST | |
| Inp | 1003.50 | NIST | |
| Inp | 1004.40 | NIST | |
| Inp | 1005.80 | NIST | |
| Inp | 1006.60 | NIST | |
| Inp | 1008.40 | NIST | |
| Inp | 1010.00 | NIST | |
| Inp | 1009.70 | NIST | |
| Inp | 1009.40 | NIST | |
| Inp | Outlier 1057.28 | NIST | |
| Inp | Outlier 970.00 | NIST | |
| Inp | 992.00 | NIST | |
| Inp | 1008.00 | NIST | |
| Inp | 1050.00 | NIST | |
| Inp | 1034.63 | NIST | |
| Inp | 1046.47 | NIST | |
| Inp | 1050.00 | NIST | |
| Inp | 1011.70 | NIST | |
| Inp | 1004.40 | NIST | |
| Inp | 1009.70 | NIST | |
| Inp | 1008.00 | NIST | |
| I | [1502.50; 1533.40] |
|
|
| I | 1527.30 | NIST | |
| I | 1530.50 | NIST | |
| I | 1533.40 | NIST | |
| I | 1502.50 | NIST | |
| I | 1506.90 | NIST | |
| I | 1511.80 | NIST | |
| I | 1516.80 | NIST | |
| I | 1521.60 | NIST | |
| I | 1527.30 | NIST | |
| I | 1511.80 | NIST | |
| Tboil | 469.25 | K | Relay (1.0) Calculated Property |
| Tc | 669.47 | K | Relay (1.0) Calculated Property |
| Tfus | 219.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.423 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [250.19; 312.36] | J/mol×K | [488.52; 690.22] |
|
| Cp,gas | 250.19 | J/mol×K | 488.52 | Joback Calculated Property |
| Cp,gas | 261.93 | J/mol×K | 522.14 | Joback Calculated Property |
| Cp,gas | 273.10 | J/mol×K | 555.75 | Joback Calculated Property |
| Cp,gas | 283.71 | J/mol×K | 589.37 | Joback Calculated Property |
| Cp,gas | 293.78 | J/mol×K | 622.99 | Joback Calculated Property |
| Cp,gas | 303.32 | J/mol×K | 656.60 | Joback Calculated Property |
| Cp,gas | 312.36 | J/mol×K | 690.22 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 364.70 | K | 3.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [350.32; 493.56] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.51124e+01 | |||
| Coefficient B | -4.14267e+03 | |||
| Coefficient C | -7.08790e+01 | |||
| Temperature range, min. | 350.32 | |||
| Temperature range, max. | 493.56 | |||
| Pvap | 1.33 | kPa | 350.32 | Calculated Property |
| Pvap | 2.96 | kPa | 366.24 | Calculated Property |
| Pvap | 6.07 | kPa | 382.15 | Calculated Property |
| Pvap | 11.60 | kPa | 398.07 | Calculated Property |
| Pvap | 20.87 | kPa | 413.98 | Calculated Property |
| Pvap | 35.64 | kPa | 429.90 | Calculated Property |
| Pvap | 58.17 | kPa | 445.81 | Calculated Property |
| Pvap | 91.22 | kPa | 461.73 | Calculated Property |
| Pvap | 138.11 | kPa | 477.64 | Calculated Property |
| Pvap | 202.65 | kPa | 493.56 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexane, 1-nitro-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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