- InChI
- InChI=1S/C19H32O4/c1-4-5-6-7-8-9-10-15-22-18(20)13-14-19(21)23-16-11-12-17(2)3/h8-9,13-14,17H,4-7,10-12,15-16H2,1-3H3/b9-8-,14-13+
- InChI Key
- IUACXUGKLOXHDY-NRSBDZSJSA-N
- Formula
- C19H32O4
- SMILES
-
CCCCC/C=C\CCOC(=O)/C=C/C(=O)OC
CCC(C)C - Molecular Weight1
- 324.46
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -881.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.40 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.592 | Crippen Calculated Property | |
| McVol | 284.850 | ml/mol | McGowan Calculated Property |
| Pc | 1172.83 | kPa | Joback Calculated Property |
| Inp | [2226.00; 2226.00] |
|
|
| Inp | 2226.00 | NIST | |
| Inp | 2226.00 | NIST | |
| Tboil | 603.00 | K | Relay (1.0) Calculated Property |
| Tc | 775.04 | K | Relay (1.0) Calculated Property |
| Tfus | 243.43 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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 | [412.90; 955.15] | 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 | 6.38900e+00 | |||
| Coefficient B | 1.74516e+00 | |||
| Coefficient C | -9.91400e-04 | |||
| Coefficient D | 1.95000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 412.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 508.34 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 593.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 669.13 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 735.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 793.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 844.33 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 887.60 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 924.34 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 955.15 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0020598; 0.0000596] | Pa×s | [363.39; 659.20] |
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 | -1.40808e+01 | |||
| Coefficient B | 2.86922e+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. | 363.39 | |||
| Temperature range, max. | 659.20 | |||
| η | 0.0020598 | Pa×s | 363.39 | Calculated Property |
| η | 0.0010701 | Pa×s | 396.26 | Calculated Property |
| η | 0.0006145 | Pa×s | 429.13 | Calculated Property |
| η | 0.0003819 | Pa×s | 461.99 | Calculated Property |
| η | 0.0002528 | Pa×s | 494.86 | Calculated Property |
| η | 0.0001762 | Pa×s | 527.73 | Calculated Property |
| η | 0.0001281 | Pa×s | 560.60 | Calculated Property |
| η | 0.0000965 | Pa×s | 593.47 | Calculated Property |
| η | 0.0000749 | Pa×s | 626.33 | Calculated Property |
| η | 0.0000596 | Pa×s | 659.20 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, cis-non-3-enyl isohexyl ester.
Sources
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