- InChI
- InChI=1S/C21H30O4/c1-3-5-10-18(4-2)17-25-21(23)15-14-20(22)24-16-9-13-19-11-7-6-8-12-19/h6-8,11-12,14-15,18H,3-5,9-10,13,16-17H2,1-2H3/b15-14+
- InChI Key
- ICMHFGNKYPKMBQ-CCEZHUSRSA-N
- Formula
- C21H30O4
- SMILES
-
CCCCC(CC)COC(=O)C=CC(=O)OCCCc1
ccccc1 - Molecular Weight1
- 346.46
- 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 | 0.9111 | Relay (1.0) Calculated Property | |
| ΔfG° | -304.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -748.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 49.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.05 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.478 | Crippen Calculated Property | |
| McVol | 293.570 | ml/mol | McGowan Calculated Property |
| Pc | 1245.97 | kPa | Joback Calculated Property |
| Inp | [2527.00; 2527.00] |
|
|
| Inp | 2527.00 | NIST | |
| Inp | 2527.00 | NIST | |
| Tboil | 651.14 | K | Relay (1.0) Calculated Property |
| Tc | 841.33 | K | Relay (1.0) Calculated Property |
| Tfus | 261.16 | K | Relay (1.0) Calculated Property |
| Vc | 1.044 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [412.07; 970.39] | 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 | -1.51520e+01 | |||
| Coefficient B | 1.83624e+00 | |||
| Coefficient C | -1.04760e-03 | |||
| Coefficient D | 1.96900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 412.07 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 512.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 601.13 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 679.86 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 748.90 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 808.86 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 860.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 904.04 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 940.51 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 970.39 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011714; 0.0000512] | Pa×s | [417.43; 719.21] |
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 | -1.42112e+01 | |||
| Coefficient B | 3.11472e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 417.43 | |||
| Temperature range, max. | 719.21 | |||
| η | 0.0011714 | Pa×s | 417.43 | Calculated Property |
| η | 0.0006726 | Pa×s | 450.96 | Calculated Property |
| η | 0.0004170 | Pa×s | 484.49 | Calculated Property |
| η | 0.0002751 | Pa×s | 518.02 | Calculated Property |
| η | 0.0001908 | Pa×s | 551.55 | Calculated Property |
| η | 0.0001381 | Pa×s | 585.08 | Calculated Property |
| η | 0.0001035 | Pa×s | 618.61 | Calculated Property |
| η | 0.0000799 | Pa×s | 652.14 | Calculated Property |
| η | 0.0000632 | Pa×s | 685.68 | Calculated Property |
| η | 0.0000512 | Pa×s | 719.21 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-phenylpropyl 2-ethylhexyl ester.
Sources
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