- InChI
- InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
- InChI Key
- SDAXRHHPNYTELL-UHFFFAOYSA-N
- Formula
- C7H13N
- SMILES
- CCCCCCC#N
- Molecular Weight1
- 111.18
- CAS
- 629-08-3
- Other Names
-
- 1-Cyanohexane
- 1-Heptanonitrile
- Enanthonitrile
- Heptyl nitrile
- heptane-1-nitrile
- heptanenitrile
- hexyl cyanide
- n-Heptanenitrile
- n-Hexyl cyanide
- ω : Acentric Factor.
- PAff : Proton affinity (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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- 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 | 0.5024 | Relay (1.0) Calculated Property | |
| PAff | [805.40; 809.00] | kJ/mol |
|
| PAff | 805.40 | kJ/mol | NIST |
| PAff | 809.00 | kJ/mol | NIST |
| ΔfG° | 141.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -31.00 ± 1.00 | kJ/mol | NIST |
| ΔfH°liquid | -82.80 ± 0.80 | kJ/mol | NIST |
| ΔfusH° | 15.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [49.10; 51.90] | kJ/mol |
|
| ΔvapH° | 51.90 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 51.90 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 51.90 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 51.80 | kJ/mol | NIST |
| ΔvapH° | Outlier 49.10 | kJ/mol | NIST |
| ΔvapH° | 51.30 ± 0.30 | kJ/mol | NIST |
| IE | 11.15 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.480 | Crippen Calculated Property | |
| McVol | 110.870 | ml/mol | McGowan Calculated Property |
| Pc | 2726.86 | kPa | Joback Calculated Property |
| Inp | [945.00; 990.00] |
|
|
| Inp | 990.00 | NIST | |
| Inp | 949.00 | NIST | |
| Inp | 945.00 | NIST | |
| Inp | 961.00 | NIST | |
| Inp | 985.00 | NIST | |
| Inp | 990.00 | NIST | |
| I | [1354.00; 1405.00] |
|
|
| I | 1405.00 | NIST | |
| I | 1396.00 | NIST | |
| I | 1354.00 | NIST | |
| I | 1405.00 | NIST | |
| I | 1396.00 | NIST | |
| Tboil | [449.00; 456.00] | K |
|
| Tboil | 454.00 ± 2.00 | K | NIST |
| Tboil | 456.00 ± 2.00 | K | NIST |
| Tboil | 456.00 ± 2.00 | K | NIST |
| Tboil | 454.65 ± 1.50 | K | NIST |
| Tboil | 449.00 ± 5.00 | K | NIST |
| Tboil | 449.70 ± 8.00 | K | NIST |
| Tc | 652.67 | K | Relay (1.0) Calculated Property |
| Tfus | [209.15; 210.55] | K |
|
| Tfus | 209.35 ± 0.50 | K | NIST |
| Tfus | 210.55 ± 2.00 | K | NIST |
| Tfus | 209.15 ± 0.50 | K | NIST |
| Vc | 0.436 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [339.62; 480.58] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.49789e+01 | |||
| Coefficient B | -3.98492e+03 | |||
| Coefficient C | -6.83770e+01 | |||
| Temperature range, min. | 339.62 | |||
| Temperature range, max. | 480.58 | |||
| Pvap | 1.33 | kPa | 339.62 | Calculated Property |
| Pvap | 2.97 | kPa | 355.28 | Calculated Property |
| Pvap | 6.10 | kPa | 370.94 | Calculated Property |
| Pvap | 11.67 | kPa | 386.61 | Calculated Property |
| Pvap | 20.99 | kPa | 402.27 | Calculated Property |
| Pvap | 35.83 | kPa | 417.93 | Calculated Property |
| Pvap | 58.43 | kPa | 433.59 | Calculated Property |
| Pvap | 91.51 | kPa | 449.26 | Calculated Property |
| Pvap | 138.34 | kPa | 464.92 | Calculated Property |
| Pvap | 202.66 | kPa | 480.58 | Calculated Property |
Similar Compounds
Find more compounds similar to Heptanonitrile.
Mixtures
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Vapor Pressures and Enthalpies of Vaporization of a Series of the Linear Aliphatic Nitriles.
- Extracting Vapor Pressure Data from Gas-Liquid Chromatography Retention Times. Part 2: Analysis of Double Reference Approach
- Excess Enthalpies of {CH3(CH2)nCN, n = 5 to 12} + Methyl Methylthiomethyl Sulfoxide or + Dimethyl Sulfoxide at 298.15 K
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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