- 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
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -151.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -617.90 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 46.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.50 | kJ/mol | Joback Calculated Property |
| log10WS | -5.05 | Crippen Calculated Property | |
| logPoct/wat | 4.478 | Crippen Calculated Property | |
| McVol | 293.570 | ml/mol | McGowan Calculated Property |
| Pc | 1321.35 | kPa | Joback Calculated Property |
| Inp | 2527.00 | NIST | |
| Tboil | 862.86 | K | Joback Calculated Property |
| Tc | 1068.44 | K | Joback Calculated Property |
| Tfus | 477.09 | K | Joback Calculated Property |
| Vc | 1.125 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [911.48; 991.83] | J/mol×K | [862.86; 1068.44] | 
|
| Cp,gas | 911.48 | J/mol×K | 862.86 | Joback Calculated Property |
| Cp,gas | 927.57 | J/mol×K | 897.12 | Joback Calculated Property |
| Cp,gas | 942.51 | J/mol×K | 931.39 | Joback Calculated Property |
| Cp,gas | 956.37 | J/mol×K | 965.65 | Joback Calculated Property |
| Cp,gas | 969.18 | J/mol×K | 999.91 | Joback Calculated Property |
| Cp,gas | 980.98 | J/mol×K | 1034.17 | Joback Calculated Property |
| Cp,gas | 991.83 | J/mol×K | 1068.44 | Joback Calculated Property |
| η | [0.0000375; 0.0006671] | Pa×s | [477.09; 862.86] |
|
| η | 0.0006671 | Pa×s | 477.09 | Joback Calculated Property |
| η | 0.0003105 | Pa×s | 541.38 | Joback Calculated Property |
| η | 0.0001700 | Pa×s | 605.68 | Joback Calculated Property |
| η | 0.0001045 | Pa×s | 669.97 | Joback Calculated Property |
| η | 0.0000700 | Pa×s | 734.27 | Joback Calculated Property |
| η | 0.0000499 | Pa×s | 798.56 | Joback Calculated Property |
| η | 0.0000375 | Pa×s | 862.86 | Joback Calculated Property |
Similar Compounds
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Sources
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