- InChI
- InChI=1S/C40H74O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40(41)4-2/h19-20,26-27,33-34H,3-18,21-25,28-32,35-39H2,1-2H3/b20-19+,27-26+,34-33+
- InChI Key
- GJQPXCXKVSVWMJ-BMALKTGUSA-N
- Formula
- C40H74O
- SMILES
-
CCCCCCCCCCCCCCCCC=CCCCCCC=CCCC
CCC=CCCCCCC(=O)CC - Molecular Weight1
- 571.01
- Other Names
-
- Tetraconta-9E,16E,23E-trien-3-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 | 1.3830 | Relay (1.0) Calculated Property | |
| ΔfG° | 397.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -871.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 101.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 184.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -11.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 14.357 | Crippen Calculated Property | |
| McVol | 563.130 | ml/mol | McGowan Calculated Property |
| Pc | 427.06 | kPa | Joback Calculated Property |
| Inp | [4165.00; 4165.00] |
|
|
| Inp | 4165.00 | NIST | |
| Inp | 4165.00 | NIST | |
| Inp | 4165.00 | NIST | |
| Tboil | 729.65 | K | Relay (1.0) Calculated Property |
| Tc | 918.36 | K | Relay (1.0) Calculated Property |
| Tfus | 330.81 | K | Relay (1.0) Calculated Property |
| Vc | 2.077 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [812.95; 1980.24] | 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 | -6.86590e+01 | |||
| Coefficient B | 3.83584e+00 | |||
| Coefficient C | -2.38490e-03 | |||
| Coefficient D | 5.97960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 812.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 1016.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 1196.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1356.56 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1497.12 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1620.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1728.64 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1823.37 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1906.61 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1980.24 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0001402; 0.0000042] | Pa×s | [575.25; 1093.95] |
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 | -1.62636e+01 | |||
| Coefficient B | 4.25175e+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. | 575.25 | |||
| Temperature range, max. | 1093.95 | |||
| η | 0.0001402 | Pa×s | 575.25 | Calculated Property |
| η | 0.0000715 | Pa×s | 632.88 | Calculated Property |
| η | 0.0000408 | Pa×s | 690.52 | Calculated Property |
| η | 0.0000254 | Pa×s | 748.15 | Calculated Property |
| η | 0.0000169 | Pa×s | 805.78 | Calculated Property |
| η | 0.0000119 | Pa×s | 863.42 | Calculated Property |
| η | 0.0000087 | Pa×s | 921.05 | Calculated Property |
| η | 0.0000067 | Pa×s | 978.68 | Calculated Property |
| η | 0.0000052 | Pa×s | 1036.32 | Calculated Property |
| η | 0.0000042 | Pa×s | 1093.95 | Calculated Property |
Similar Compounds
Find more compounds similar to 9E,16E,23E-Tetraconta-trien-3-one.
Sources
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