- InChI
- InChI=1S/C20H38O2/c1-6-7-8-9-10-11-12-13-14-15-22-19(21)16-18(2)17-20(3,4)5/h13-14,18H,6-12,15-17H2,1-5H3/b14-13+
- InChI Key
- VTNXLIHCQGNOCF-BUHFOSPRSA-N
- Formula
- C20H38O2
- SMILES
-
CCCCCCCCC=CCOC(=O)CC(C)CC(C)(C
)C - Molecular Weight1
- 310.51
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 41.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.28 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.299 | Crippen Calculated Property | |
| McVol | 295.800 | ml/mol | McGowan Calculated Property |
| Inp | [2034.00; 2034.00] |
|
|
| Inp | 2034.00 | NIST | |
| Inp | 2034.00 | NIST | |
| Tboil | 571.64 | K | Relay (1.0) Calculated Property |
| Tc | 762.29 | K | Relay (1.0) Calculated Property |
| Tfus | 243.90 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [430.32; 1030.68] | 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 | -3.02200e+01 | |||
| Coefficient B | 2.00080e+00 | |||
| Coefficient C | -1.22840e-03 | |||
| Coefficient D | 2.88500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 430.32 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 536.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 630.94 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 714.12 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 787.08 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 850.75 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 906.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 953.83 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 995.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1030.68 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0035048; 0.0000772] | Pa×s | [339.83; 625.69] |
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 | -1.40047e+01 | |||
| Coefficient B | 2.83796e+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. | 339.83 | |||
| Temperature range, max. | 625.69 | |||
| η | 0.0035048 | Pa×s | 339.83 | Calculated Property |
| η | 0.0017165 | Pa×s | 371.59 | Calculated Property |
| η | 0.0009407 | Pa×s | 403.36 | Calculated Property |
| η | 0.0005629 | Pa×s | 435.12 | Calculated Property |
| η | 0.0003612 | Pa×s | 466.88 | Calculated Property |
| η | 0.0002452 | Pa×s | 498.64 | Calculated Property |
| η | 0.0001744 | Pa×s | 530.41 | Calculated Property |
| η | 0.0001289 | Pa×s | 562.17 | Calculated Property |
| η | 0.0000984 | Pa×s | 593.93 | Calculated Property |
| η | 0.0000772 | Pa×s | 625.69 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, undec-2-en-1-yl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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