- InChI
- InChI=1S/C39H72O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39(2)40/h18-19,25-26,32-33H,3-17,20-24,27-31,34-38H2,1-2H3/b19-18+,26-25+,33-32+
- InChI Key
- SLHWPHNHPLMDPP-VUGIOZIKSA-N
- Formula
- C39H72O
- SMILES
-
CCCCCCCCCCCCCCCCC=CCCCCCC=CCCC
CCC=CCCCCCC(C)=O - Molecular Weight1
- 556.99
- Other Names
-
- Nonatriaconta-8E,15E,22E-trien-2-one
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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 | 1.3655 | Relay (1.0) Calculated Property | |
| ΔfG° | 389.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -852.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 98.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 184.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -11.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 13.967 | Crippen Calculated Property | |
| McVol | 549.040 | ml/mol | McGowan Calculated Property |
| Pc | 444.52 | kPa | Joback Calculated Property |
| Inp | [4073.00; 4073.00] |
|
|
| Inp | 4073.00 | NIST | |
| Inp | 4073.00 | NIST | |
| Tboil | 728.99 | K | Relay (1.0) Calculated Property |
| Tc | 914.95 | K | Relay (1.0) Calculated Property |
| Tfus | 322.03 | K | Relay (1.0) Calculated Property |
| Vc | 2.027 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [791.73; 1928.65] | 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 | -6.77500e+01 | |||
| Coefficient B | 3.74084e+00 | |||
| Coefficient C | -2.33050e-03 | |||
| Coefficient D | 5.86060e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 791.73 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 989.94 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 1165.86 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1321.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1458.21 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1578.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1683.62 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1775.85 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1856.91 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1928.65 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0001637; 0.0000052] | Pa×s | [563.98; 1060.16] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.60894e+01 | |||
| Coefficient B | 4.15759e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 563.98 | |||
| Temperature range, max. | 1060.16 | |||
| η | 0.0001637 | Pa×s | 563.98 | Calculated Property |
| η | 0.0000849 | Pa×s | 619.11 | Calculated Property |
| η | 0.0000490 | Pa×s | 674.24 | Calculated Property |
| η | 0.0000308 | Pa×s | 729.37 | Calculated Property |
| η | 0.0000206 | Pa×s | 784.51 | Calculated Property |
| η | 0.0000146 | Pa×s | 839.64 | Calculated Property |
| η | 0.0000107 | Pa×s | 894.77 | Calculated Property |
| η | 0.0000082 | Pa×s | 949.90 | Calculated Property |
| η | 0.0000064 | Pa×s | 1005.03 | Calculated Property |
| η | 0.0000052 | Pa×s | 1060.16 | Calculated Property |
Similar Compounds
Find more compounds similar to 8E,15E,22E-nonatriaconta-trien-2-one.
Sources
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