- InChI
- InChI=1S/C7H15NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3
- InChI Key
- UZONFOPDCXAZND-UHFFFAOYSA-N
- Formula
- C7H15NO2
- SMILES
- CCCCCCC[N+](=O)[O-]
- Molecular Weight1
- 145.20
- CAS
- 693-39-0
- Other Names
-
- 1-Nitroheptane
- 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.
- 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 | 0.5646 | Relay (1.0) Calculated Property | |
| ΔfG° | 43.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -223.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.33 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.233 | Crippen Calculated Property | |
| McVol | 126.910 | ml/mol | McGowan Calculated Property |
| Pc | 2835.36 | kPa | Joback Calculated Property |
| Inp | 1150.00 | NIST | |
| Tboil | 487.59 | K | Relay (1.0) Calculated Property |
| Tc | 687.50 | K | Relay (1.0) Calculated Property |
| Tfus | 231.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.479 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [181.15; 426.70] | 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 | 2.01600e+00 | |||
| Coefficient B | 7.68180e-01 | |||
| Coefficient C | -4.35400e-04 | |||
| Coefficient D | 9.19000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 181.15 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 223.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 261.15 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 294.83 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 324.68 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 351.00 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 374.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 394.18 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 411.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 426.70 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [365.92; 517.09] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49366e+01 | |||
| Coefficient B | -4.24265e+03 | |||
| Coefficient C | -7.63000e+01 | |||
| Temperature range, min. | 365.92 | |||
| Temperature range, max. | 517.09 | |||
| Pvap | 1.33 | kPa | 365.92 | Calculated Property |
| Pvap | 2.98 | kPa | 382.72 | Calculated Property |
| Pvap | 6.11 | kPa | 399.51 | Calculated Property |
| Pvap | 11.69 | kPa | 416.31 | Calculated Property |
| Pvap | 21.03 | kPa | 433.11 | Calculated Property |
| Pvap | 35.89 | kPa | 449.90 | Calculated Property |
| Pvap | 58.51 | kPa | 466.70 | Calculated Property |
| Pvap | 91.60 | kPa | 483.50 | Calculated Property |
| Pvap | 138.41 | kPa | 500.29 | Calculated Property |
| Pvap | 202.65 | kPa | 517.09 | Calculated Property |
Similar Compounds
Find more compounds similar to Heptane, 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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