- InChI
- InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
- InChI Key
- ZSIQJIWKELUFRJ-UHFFFAOYSA-N
- Formula
- C6H13N
- SMILES
- C1CCCNCC1
- Molecular Weight1
- 99.17
- CAS
- 111-49-9
- Other Names
-
- 1-Azacycloheptane
- 1H-azepine, hexahydro-
- Azepan
- Azepine, hexahydro-
- Cyclohexamethylenimine
- G 0
- Hexamethylene imine
- NSC 16236
- UN 2493
- azacycloheptane
- hexahydro-1H-azepine
- hexahydroazepine
- hexamethyleneimine
- homopiperidine
- perhydroazepine
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- ρl : Liquid Density (kg/m3).
- 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).
- λliquid : Liquid thermal conductivity (W/m×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 | 0.3205 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| PAff | 956.70 | kJ/mol | NIST |
| BasG | 923.50 | kJ/mol | NIST |
| ΔcH°liquid | -4129.70 ± 1.60 | kJ/mol | NIST |
| ΔfG° | 107.41 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -45.00 ± 2.00 | kJ/mol | NIST |
| ΔfH°liquid | -89.30 ± 1.60 | kJ/mol | NIST |
| ΔfusH° | 9.55 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.30 | kJ/mol | NIST |
| IE | [8.41; 8.50] | eV |
|
| IE | 8.50 | eV | NIST |
| IE | 8.41 ± 0.02 | eV | NIST |
| log10WS | 0.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.150 | Crippen Calculated Property | |
| McVol | 94.520 | ml/mol | McGowan Calculated Property |
| Pc | 4269.84 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [864.00; 864.00] |
|
|
| Inp | 864.00 | NIST | |
| Inp | 864.00 | NIST | |
| Ip | [1178.00; 1178.00] |
|
|
| Ip | 1178.00 | NIST | |
| Ip | 1178.00 | NIST | |
| Tboil | 409.10 | K | Relay (1.0) Calculated Property |
| Tc | 624.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | 236.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.310 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Temperature Dependent Properties
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 411.20 | K | 99.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [104.60; 340.29] | 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 | -6.23100e+01 | |||
| Coefficient B | 6.99400e-01 | |||
| Coefficient C | -3.32000e-04 | |||
| Coefficient D | 3.52000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 104.60 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 145.13 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 181.81 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 214.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 244.09 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 269.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 292.32 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 311.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 327.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 340.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [304.09; 438.05] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41849e+01 | |||
| Coefficient B | -3.28808e+03 | |||
| Coefficient C | -6.74930e+01 | |||
| Temperature range, min. | 304.09 | |||
| Temperature range, max. | 438.05 | |||
| Pvap | 1.33 | kPa | 304.09 | Calculated Property |
| Pvap | 3.03 | kPa | 318.97 | Calculated Property |
| Pvap | 6.30 | kPa | 333.86 | Calculated Property |
| Pvap | 12.11 | kPa | 348.74 | Calculated Property |
| Pvap | 21.79 | kPa | 363.63 | Calculated Property |
| Pvap | 37.07 | kPa | 378.51 | Calculated Property |
| Pvap | 60.08 | kPa | 393.40 | Calculated Property |
| Pvap | 93.35 | kPa | 408.28 | Calculated Property |
| Pvap | 139.79 | kPa | 423.17 | Calculated Property |
| Pvap | 202.66 | kPa | 438.05 | Calculated Property |
| Pvap | [6.16e-03; 4345.63] | kPa | [236.15; 615.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.05850e+02 | |||
| Coefficient B | -9.05725e+03 | |||
| Coefficient C | -1.33668e+01 | |||
| Coefficient D | 8.17005e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 236.15 | |||
| Temperature range, max. | 615.00 | |||
| Pvap | 6.16e-03 | kPa | 236.15 | Calculated Property |
| Pvap | 0.27 | kPa | 278.24 | Calculated Property |
| Pvap | 3.66 | kPa | 320.34 | Calculated Property |
| Pvap | 23.69 | kPa | 362.43 | Calculated Property |
| Pvap | 95.65 | kPa | 404.53 | Calculated Property |
| Pvap | 281.59 | kPa | 446.62 | Calculated Property |
| Pvap | 668.41 | kPa | 488.72 | Calculated Property |
| Pvap | 1367.59 | kPa | 530.81 | Calculated Property |
| Pvap | 2525.06 | kPa | 572.91 | Calculated Property |
| Pvap | 4345.63 | kPa | 615.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexamethylenimine.
Mixtures
Sources
- KDB Vapor Pressure Data
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Thermodynamic study of heptane + amine mixtures. V. Excess and solvation Gibbs energies
- Thermodynamic study of (heptane + amine) mixtures. III: Excess and partial molar volumes in mixtures with secondary, tertiary, and cyclic amines at 298.15 K
- Volumetric properties of hexamethyleneimine and of its mixtures with water
- Vapour pressure and enthalpy of vaporization of cyclic imines
- Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
- Liquid Thermal Conductivities of Acetonitrile, Diethyl Sulfide, Hexamethyleneimine, Tetrahydrothiophene, and Tetramethylethylenediamine
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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