- InChI
- InChI=1S/C21H40O4/c1-6-7-8-9-10-11-12-13-14-16-24-19(22)21(4,5)20(23)25-17-15-18(2)3/h18H,6-17H2,1-5H3
- InChI Key
- CGGBWAFRBGFTHD-UHFFFAOYSA-N
- Formula
- C21H40O4
- SMILES
-
CCCCCCCCCCCOC(=O)C(C)(C)C(=O)O
CCC(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 | 0.9511 | Relay (1.0) Calculated Property | |
| ΔfG° | -494.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1102.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.676 | Crippen Calculated Property | |
| McVol | 321.630 | ml/mol | McGowan Calculated Property |
| Pc | 978.40 | kPa | Joback Calculated Property |
| Inp | [2182.00; 2182.00] |
|
|
| Inp | 2182.00 | NIST | |
| Inp | 2182.00 | NIST | |
| Tboil | 593.48 | K | Relay (1.0) Calculated Property |
| Tc | 785.05 | K | Relay (1.0) Calculated Property |
| Tfus | 257.80 | K | Relay (1.0) Calculated Property |
| Vc | 1.237 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [481.87; 1120.96] | 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 | 8.46200e+00 | |||
| Coefficient B | 2.02100e+00 | |||
| Coefficient C | -1.10440e-03 | |||
| Coefficient D | 1.95900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 481.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 593.90 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 694.22 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 783.47 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 862.25 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 931.20 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 990.92 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1042.04 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1085.18 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1120.96 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0017445; 0.0000528] | Pa×s | [398.51; 683.10] |
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 | -1.47465e+01 | |||
| Coefficient B | 3.34560e+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. | 398.51 | |||
| Temperature range, max. | 683.10 | |||
| η | 0.0017445 | Pa×s | 398.51 | Calculated Property |
| η | 0.0009411 | Pa×s | 430.13 | Calculated Property |
| η | 0.0005525 | Pa×s | 461.75 | Calculated Property |
| η | 0.0003472 | Pa×s | 493.37 | Calculated Property |
| η | 0.0002308 | Pa×s | 525.00 | Calculated Property |
| η | 0.0001607 | Pa×s | 556.62 | Calculated Property |
| η | 0.0001163 | Pa×s | 588.24 | Calculated Property |
| η | 0.0000870 | Pa×s | 619.86 | Calculated Property |
| η | 0.0000670 | Pa×s | 651.48 | Calculated Property |
| η | 0.0000528 | Pa×s | 683.10 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, 3-methylbutyl undecyl ester.
Sources
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