- InChI
- InChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-24-20(22)18-21(23)25-17-15-19(2)3/h19H,4-18H2,1-3H3
- InChI Key
- MVTVVBZFZNFQLA-UHFFFAOYSA-N
- Formula
- C21H40O4
- SMILES
-
CCCCCCCCCCCCCOC(=O)CC(=O)OCCC(
C)C - Molecular Weight1
- 356.54
- 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 | 1.0387 | Relay (1.0) Calculated Property | |
| ΔfG° | -497.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1107.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.820 | Crippen Calculated Property | |
| McVol | 321.630 | ml/mol | McGowan Calculated Property |
| Pc | 966.87 | kPa | Joback Calculated Property |
| Inp | 2383.00 | NIST | |
| Tboil | 615.75 | K | Relay (1.0) Calculated Property |
| Tc | 796.23 | K | Relay (1.0) Calculated Property |
| Tfus | 242.22 | K | Relay (1.0) Calculated Property |
| Vc | 1.240 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [483.33; 1119.49] | 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 | 3.29350e+01 | |||
| Coefficient B | 1.89516e+00 | |||
| Coefficient C | -9.32600e-04 | |||
| Coefficient D | 1.24000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 483.33 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 592.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 690.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 778.88 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 857.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 926.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 987.40 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1039.40 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1083.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1119.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0017066; 0.0000630] | Pa×s | [396.09; 683.87] |
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 | -1.42125e+01 | |||
| Coefficient B | 3.10506e+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. | 396.09 | |||
| Temperature range, max. | 683.87 | |||
| η | 0.0017066 | Pa×s | 396.09 | Calculated Property |
| η | 0.0009502 | Pa×s | 428.07 | Calculated Property |
| η | 0.0005739 | Pa×s | 460.04 | Calculated Property |
| η | 0.0003701 | Pa×s | 492.02 | Calculated Property |
| η | 0.0002518 | Pa×s | 523.99 | Calculated Property |
| η | 0.0001791 | Pa×s | 555.97 | Calculated Property |
| η | 0.0001322 | Pa×s | 587.94 | Calculated Property |
| η | 0.0001007 | Pa×s | 619.92 | Calculated Property |
| η | 0.0000787 | Pa×s | 651.89 | Calculated Property |
| η | 0.0000630 | Pa×s | 683.87 | Calculated Property |
Similar Compounds
Find more compounds similar to Malonic acid, tridecyl 3-methylbutyl ester.
Sources
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