- InChI
- InChI=1S/C38H70O/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)4-2/h17-18,24-25,31-32H,3-16,19-23,26-30,33-37H2,1-2H3/b18-17+,25-24+,32-31+
- InChI Key
- ZCSIKXHAMSQWSS-FMFOQKLUSA-N
- Formula
- C38H70O
- SMILES
-
CCCCCCCCCCCCCCC=CCCCCCC=CCCCCC
C=CCCCCCC(=O)CC - Molecular Weight1
- 542.96
- Other Names
-
- 9E,16E,23E-octatriaconta-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 | 1.3133 | Relay (1.0) Calculated Property | |
| ΔfG° | 380.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -829.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 96.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 175.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -11.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 13.577 | Crippen Calculated Property | |
| McVol | 534.950 | ml/mol | McGowan Calculated Property |
| Pc | 463.08 | kPa | Joback Calculated Property |
| Inp | [3973.00; 3973.00] |
|
|
| Inp | 3973.00 | NIST | |
| Inp | 3973.00 | NIST | |
| Tboil | 717.22 | K | Relay (1.0) Calculated Property |
| Tc | 907.44 | K | Relay (1.0) Calculated Property |
| Tfus | 327.55 | K | Relay (1.0) Calculated Property |
| Vc | 1.969 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [770.52; 1877.06] | 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 | -6.68410e+01 | |||
| Coefficient B | 3.64584e+00 | |||
| Coefficient C | -2.27610e-03 | |||
| Coefficient D | 5.74160e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 770.52 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 963.53 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 1134.78 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1286.10 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1419.30 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1536.20 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1638.60 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1728.34 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1807.22 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1877.06 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0001908; 0.0000064] | Pa×s | [552.71; 1028.11] |
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 | -1.59159e+01 | |||
| Coefficient B | 4.06343e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 552.71 | |||
| Temperature range, max. | 1028.11 | |||
| η | 0.0001908 | Pa×s | 552.71 | Calculated Property |
| η | 0.0001005 | Pa×s | 605.53 | Calculated Property |
| η | 0.0000587 | Pa×s | 658.35 | Calculated Property |
| η | 0.0000371 | Pa×s | 711.18 | Calculated Property |
| η | 0.0000250 | Pa×s | 764.00 | Calculated Property |
| η | 0.0000177 | Pa×s | 816.82 | Calculated Property |
| η | 0.0000131 | Pa×s | 869.64 | Calculated Property |
| η | 0.0000100 | Pa×s | 922.47 | Calculated Property |
| η | 0.0000079 | Pa×s | 975.29 | Calculated Property |
| η | 0.0000064 | Pa×s | 1028.11 | Calculated Property |
Similar Compounds
Find more compounds similar to Octatriaconta-9E,16E,23E-trien-3-one.
Sources
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