- InChI
- InChI=1S/C37H68O/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(2)38/h16-17,23-24,30-31H,3-15,18-22,25-29,32-36H2,1-2H3/b17-16+,24-23+,31-30+
- InChI Key
- BVZVGJNVBQWQNU-OVNHWCOASA-N
- Formula
- C37H68O
- SMILES
-
CCCCCCCCCCCCCC/C=C/CCCCC/C=C/C
CCCC/C=C/CCCCCC(C)=O - Molecular Weight1
- 528.95
- Other Names
-
- Heptatriaconta-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 | 1.2864 | Relay (1.0) Calculated Property | |
| ΔfG° | 372.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -740.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 93.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 182.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -11.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | 13.187 | Crippen Calculated Property | |
| McVol | 520.860 | ml/mol | McGowan Calculated Property |
| Pc | 482.82 | kPa | Joback Calculated Property |
| Inp | [3883.00; 3883.00] |
|
|
| Inp | 3883.00 | NIST | |
| Inp | 3883.00 | NIST | |
| Inp | 3883.00 | NIST | |
| Tboil | 706.68 | K | Relay (1.0) Calculated Property |
| Tc | 906.67 | K | Relay (1.0) Calculated Property |
| Tfus | 322.93 | K | Relay (1.0) Calculated Property |
| Vc | 1.905 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [749.31; 1825.47] | 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 | -6.59320e+01 | |||
| Coefficient B | 3.55084e+00 | |||
| Coefficient C | -2.22170e-03 | |||
| Coefficient D | 5.62260e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 749.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 937.11 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 1103.70 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1250.87 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1380.39 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1494.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1593.59 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1680.82 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1757.53 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1825.47 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0002222; 0.0000078] | Pa×s | [541.44; 997.65] |
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 | -1.57431e+01 | |||
| Coefficient B | 3.96927e+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. | 541.44 | |||
| Temperature range, max. | 997.65 | |||
| η | 0.0002222 | Pa×s | 541.44 | Calculated Property |
| η | 0.0001186 | Pa×s | 592.13 | Calculated Property |
| η | 0.0000699 | Pa×s | 642.82 | Calculated Property |
| η | 0.0000445 | Pa×s | 693.51 | Calculated Property |
| η | 0.0000301 | Pa×s | 744.20 | Calculated Property |
| η | 0.0000215 | Pa×s | 794.89 | Calculated Property |
| η | 0.0000159 | Pa×s | 845.58 | Calculated Property |
| η | 0.0000122 | Pa×s | 896.27 | Calculated Property |
| η | 0.0000096 | Pa×s | 946.96 | Calculated Property |
| η | 0.0000078 | Pa×s | 997.65 | Calculated Property |
Similar Compounds
Find more compounds similar to 8E,15E,22E-heptatriaconta-trien-2-one.
Sources
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