- InChI
- InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h7-8,10-11,13-14H,3-6,9,12,15-17H2,1-2H3/b8-7+,11-10+,14-13+
- InChI Key
- SINQXHSEFNZZNO-SPOHZTNBSA-N
- Formula
- C18H30O2
- SMILES
- CCCCCC=CCC=CCC=CCCCC(=O)OC
- Molecular Weight1
- 278.43
- CAS
- 22117-08-4
- Other Names
-
- methyl 5,8,11-heptadecatrienoate
- 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).
- I : 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 | 0.6339 | Relay (1.0) Calculated Property | |
| ΔfG° | 30.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -540.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.16 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.359 | Crippen Calculated Property | |
| McVol | 259.020 | ml/mol | McGowan Calculated Property |
| Pc | 1289.29 | kPa | Joback Calculated Property |
| I | [2525.00; 2525.00] |
|
|
| I | 2525.00 | NIST | |
| I | 2525.00 | NIST | |
| Tboil | 572.61 | K | Relay (1.0) Calculated Property |
| Tc | 753.47 | K | Relay (1.0) Calculated Property |
| Tfus | 266.91 | K | Relay (1.0) Calculated Property |
| Vc | 0.904 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [361.66; 864.33] | 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 | -3.06110e+01 | |||
| Coefficient B | 1.71904e+00 | |||
| Coefficient C | -1.11220e-03 | |||
| Coefficient D | 2.88100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 361.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 451.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 530.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 599.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 659.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 712.75 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 758.69 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 798.66 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 833.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 864.33 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0026020; 0.0000855] | Pa×s | [319.71; 603.19] |
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 | -1.32198e+01 | |||
| Coefficient B | 2.32376e+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. | 319.71 | |||
| Temperature range, max. | 603.19 | |||
| η | 0.0026020 | Pa×s | 319.71 | Calculated Property |
| η | 0.0013558 | Pa×s | 351.21 | Calculated Property |
| η | 0.0007865 | Pa×s | 382.71 | Calculated Property |
| η | 0.0004957 | Pa×s | 414.20 | Calculated Property |
| η | 0.0003334 | Pa×s | 445.70 | Calculated Property |
| η | 0.0002363 | Pa×s | 477.20 | Calculated Property |
| η | 0.0001748 | Pa×s | 508.70 | Calculated Property |
| η | 0.0001339 | Pa×s | 540.19 | Calculated Property |
| η | 0.0001057 | Pa×s | 571.69 | Calculated Property |
| η | 0.0000855 | Pa×s | 603.19 | Calculated Property |
Similar Compounds
Find more compounds similar to 5,8,11-Heptadecatrienoic acid, methyl ester.
Sources
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