- InChI
- InChI=1S/C5H11NO2/c1-2-3-4-5-6(7)8/h2-5H2,1H3
- InChI Key
- BVALZCVRLDMXOQ-UHFFFAOYSA-N
- Formula
- C5H11NO2
- SMILES
- CCCCC[N+](=O)[O-]
- Molecular Weight1
- 117.15
- CAS
- 628-05-7
- Other Names
-
- Nitropentane
- PENTANE, 1-NITRO-
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase 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.
- Ip : 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 | 0.4733 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -3324.00 ± 1.50 | kJ/mol | NIST |
| ΔfG° | 26.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -172.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | -215.00 ± 1.50 | kJ/mol | NIST |
| ΔfusH° | 20.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.30 ± 0.20 | kJ/mol | NIST |
| IE | 10.58 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.453 | Crippen Calculated Property | |
| McVol | 98.730 | ml/mol | McGowan Calculated Property |
| Pc | 3517.91 | kPa | Joback Calculated Property |
| Inp | [855.10; 947.00] |
|
|
| Inp | 941.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 910.36 | NIST | |
| Inp | 911.95 | NIST | |
| Inp | 913.83 | NIST | |
| Inp | 901.45 | NIST | |
| Inp | 902.40 | NIST | |
| Inp | 903.31 | NIST | |
| Inp | 904.49 | NIST | |
| Inp | 905.73 | NIST | |
| Inp | 907.12 | NIST | |
| Inp | 908.61 | NIST | |
| Inp | 865.90 | NIST | |
| Inp | 867.00 | NIST | |
| Inp | 869.00 | NIST | |
| Inp | Outlier 855.10 | NIST | |
| Inp | 890.00 | NIST | |
| Inp | 906.00 | NIST | |
| Inp | 896.00 | NIST | |
| Inp | 905.00 | NIST | |
| Inp | 947.00 | NIST | |
| Inp | 925.63 | NIST | |
| Inp | 946.04 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 941.00 | NIST | |
| Inp | 896.00 | NIST | |
| Inp | 910.36 | NIST | |
| Inp | 903.31 | NIST | |
| Inp | 865.90 | NIST | |
| Inp | 906.00 | NIST | |
| Inp | 947.00 | NIST | |
| Ip | [1405.80; 1434.50] |
|
|
| Ip | 1428.60 | NIST | |
| Ip | 1414.00 | NIST | |
| Ip | 1428.60 | NIST | |
| Ip | 1431.00 | NIST | |
| Ip | 1434.50 | NIST | |
| Ip | 1405.80 | NIST | |
| Ip | 1409.60 | NIST | |
| Ip | 1414.00 | NIST | |
| Ip | 1418.80 | NIST | |
| Ip | 1423.20 | NIST | |
| Tboil | 445.70 | K | NIST |
| Tc | 648.90 | K | Relay (1.0) Calculated Property |
| Tfus | 207.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.368 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 348.70 | K | 3.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [138.72; 323.51] | 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 | 3.83400e+00 | |||
| Coefficient B | 5.78180e-01 | |||
| Coefficient C | -3.26600e-04 | |||
| Coefficient D | 6.81000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 138.72 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 170.52 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 199.00 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 224.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 246.86 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 266.68 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 284.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 299.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 312.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 323.51 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [333.60; 472.95] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49924e+01 | |||
| Coefficient B | -3.94872e+03 | |||
| Coefficient C | -6.50680e+01 | |||
| Temperature range, min. | 333.60 | |||
| Temperature range, max. | 472.95 | |||
| Pvap | 1.33 | kPa | 333.60 | Calculated Property |
| Pvap | 2.97 | kPa | 349.08 | Calculated Property |
| Pvap | 6.10 | kPa | 364.57 | Calculated Property |
| Pvap | 11.66 | kPa | 380.05 | Calculated Property |
| Pvap | 20.98 | kPa | 395.53 | Calculated Property |
| Pvap | 35.81 | kPa | 411.02 | Calculated Property |
| Pvap | 58.40 | kPa | 426.50 | Calculated Property |
| Pvap | 91.47 | kPa | 441.98 | Calculated Property |
| Pvap | 138.30 | kPa | 457.47 | Calculated Property |
| Pvap | 202.64 | kPa | 472.95 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Nitropentane.
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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