- InChI
- InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21-3/h18H,4-17H2,1-3H3
- InChI Key
- KDQIFKKWPMBNOH-UHFFFAOYSA-N
- Formula
- C19H38O2
- SMILES
- COC(=O)CCCCCCCCCCCCCCC(C)C
- Molecular Weight1
- 298.50
- CAS
- 5129-61-3
- Other Names
-
- Methyl isostearate
- Methyl 16-methylheptadecanoate
- 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 | 0.8952 | Relay (1.0) Calculated Property | |
| ΔfG° | -203.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -754.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.77 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.277 | Crippen Calculated Property | |
| McVol | 286.010 | ml/mol | McGowan Calculated Property |
| Pc | 1089.94 | kPa | Joback Calculated Property |
| Inp | [2077.00; 2103.00] |
|
|
| Inp | 2103.00 | NIST | |
| Inp | 2077.00 | NIST | |
| Inp | 2077.00 | NIST | |
| Inp | 2103.00 | NIST | |
| Inp | 2077.00 | NIST | |
| Tboil | 582.39 | K | Relay (1.0) Calculated Property |
| Tc | 768.51 | K | Relay (1.0) Calculated Property |
| Tfus | 298.91 | K | Relay (1.0) Calculated Property |
| Vc | 1.104 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [424.57; 1008.20] | 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 | 9.34400e+00 | |||
| Coefficient B | 1.75996e+00 | |||
| Coefficient C | -9.18400e-04 | |||
| Coefficient D | 1.57300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 424.57 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 524.00 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 613.62 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 693.94 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 765.44 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 828.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 884.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 932.06 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 973.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1008.20 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0037136; 0.0001199] | Pa×s | [331.22; 602.23] |
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 | -1.32252e+01 | |||
| Coefficient B | 2.52702e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 331.22 | |||
| Temperature range, max. | 602.23 | |||
| η | 0.0037136 | Pa×s | 331.22 | Calculated Property |
| η | 0.0019664 | Pa×s | 361.33 | Calculated Property |
| η | 0.0011482 | Pa×s | 391.44 | Calculated Property |
| η | 0.0007240 | Pa×s | 421.56 | Calculated Property |
| η | 0.0004855 | Pa×s | 451.67 | Calculated Property |
| η | 0.0003422 | Pa×s | 481.78 | Calculated Property |
| η | 0.0002514 | Pa×s | 511.89 | Calculated Property |
| η | 0.0001911 | Pa×s | 542.00 | Calculated Property |
| η | 0.0001495 | Pa×s | 572.12 | Calculated Property |
| η | 0.0001199 | Pa×s | 602.23 | Calculated Property |
Similar Compounds
Find more compounds similar to Heptadecanoic acid, 16-methyl-, methyl ester.
Sources
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