- InChI
- InChI=1S/C21H36O4/c1-3-5-7-8-9-10-11-12-13-15-19-25-21(23)17-16-20(22)24-18-14-6-4-2/h4,16-17H,2-3,5-15,18-19H2,1H3/b17-16+
- InChI Key
- MLZPSIQYOJICQP-WUKNDPDISA-N
- Formula
- C21H36O4
- SMILES
-
C=CCCCOC(=O)C=CC(=O)OCCCCCCCCC
CCC - Molecular Weight1
- 352.51
- 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 | 1.0219 | Relay (1.0) Calculated Property | |
| ΔfG° | -326.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -901.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 57.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.516 | Crippen Calculated Property | |
| McVol | 313.030 | ml/mol | McGowan Calculated Property |
| Pc | 1020.73 | kPa | Joback Calculated Property |
| Inp | [2480.00; 2480.00] |
|
|
| Inp | 2480.00 | NIST | |
| Inp | 2480.00 | NIST | |
| Tboil | 641.06 | K | Relay (1.0) Calculated Property |
| Tc | 800.01 | K | Relay (1.0) Calculated Property |
| Tfus | 279.49 | K | Relay (1.0) Calculated Property |
| Vc | 1.162 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [459.83; 1059.86] | 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 | 1.74440e+01 | |||
| Coefficient B | 1.88922e+00 | |||
| Coefficient C | -1.03610e-03 | |||
| Coefficient D | 1.89300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 459.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 564.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 658.29 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 741.77 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 815.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 880.23 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 936.40 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 984.66 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1025.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1059.86 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012666; 0.0000614] | Pa×s | [404.25; 686.12] |
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 | -1.40389e+01 | |||
| Coefficient B | 2.97832e+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. | 404.25 | |||
| Temperature range, max. | 686.12 | |||
| η | 0.0012666 | Pa×s | 404.25 | Calculated Property |
| η | 0.0007457 | Pa×s | 435.57 | Calculated Property |
| η | 0.0004714 | Pa×s | 466.89 | Calculated Property |
| η | 0.0003157 | Pa×s | 498.21 | Calculated Property |
| η | 0.0002217 | Pa×s | 529.53 | Calculated Property |
| η | 0.0001619 | Pa×s | 560.85 | Calculated Property |
| η | 0.0001223 | Pa×s | 592.16 | Calculated Property |
| η | 0.0000950 | Pa×s | 623.48 | Calculated Property |
| η | 0.0000756 | Pa×s | 654.80 | Calculated Property |
| η | 0.0000614 | Pa×s | 686.12 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, dodecyl pent-4-enyl ester.
Sources
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