- InChI
- InChI=1S/C21H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h23H,2-22H2,1H3
- InChI Key
- DXYUWQFEDOQSQY-UHFFFAOYSA-N
- Formula
- C21H46N2
- SMILES
- CCCCCCCCCCCCCCCCCCNCCCN
- Molecular Weight1
- 326.60
- CAS
- 4253-76-3
- Other Names
-
- 1,3-Propanediamine, N-octadecyl-
- N-octadecylpropane-1,3-diamine
- 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).
- 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 | 1.0555 | Relay (1.0) Calculated Property | |
| ΔfG° | 281.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -439.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 60.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 119.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.70 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.186 | Crippen Calculated Property | |
| McVol | 326.710 | ml/mol | McGowan Calculated Property |
| Pc | 998.91 | kPa | Joback Calculated Property |
| Tboil | 645.21 | K | Relay (1.0) Calculated Property |
| Tc | 812.77 | K | Relay (1.0) Calculated Property |
| Tfus | 319.65 | K | Relay (1.0) Calculated Property |
| Vc | 1.268 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [487.53; 1175.60] | 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 | -1.09200e+01 | |||
| Coefficient B | 2.13692e+00 | |||
| Coefficient C | -1.21060e-03 | |||
| Coefficient D | 2.60200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 487.53 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 605.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 710.43 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 804.42 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 887.85 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 961.56 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1026.37 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1083.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1132.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1175.60 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
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Sources
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