- InChI
- InChI=1S/C21H24O4/c1-16(2)15-25-21(23)19-12-6-11-18(14-19)20(22)24-13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14,16H,7,10,13,15H2,1-2H3
- InChI Key
- XLLNTTQYUFZBFX-UHFFFAOYSA-N
- Formula
- C21H24O4
- SMILES
-
CC(C)COC(=O)c1cccc(C(=O)OCCCc2
ccccc2)c1 - Molecular Weight1
- 340.41
- 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° | -129.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -510.06 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 39.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.48 | kJ/mol | Joback Calculated Property |
| log10WS | -5.42 | Crippen Calculated Property | |
| logPoct/wat | 4.289 | Crippen Calculated Property | |
| McVol | 274.110 | ml/mol | McGowan Calculated Property |
| Pc | 1616.77 | kPa | Joback Calculated Property |
| Inp | [2742.00; 2742.00] |
|
|
| Inp | 2742.00 | NIST | |
| Inp | 2742.00 | NIST | |
| Tboil | 890.36 | K | Joback Calculated Property |
| Tc | 1115.31 | K | Joback Calculated Property |
| Tfus | 521.11 | K | Joback Calculated Property |
| Vc | 1.038 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [839.84; 907.00] | J/mol×K | [890.36; 1115.31] |
|
| Cp,gas | 839.84 | J/mol×K | 890.36 | Joback Calculated Property |
| Cp,gas | 854.24 | J/mol×K | 927.85 | Joback Calculated Property |
| Cp,gas | 867.30 | J/mol×K | 965.34 | Joback Calculated Property |
| Cp,gas | 879.07 | J/mol×K | 1002.83 | Joback Calculated Property |
| Cp,gas | 889.58 | J/mol×K | 1040.32 | Joback Calculated Property |
| Cp,gas | 898.87 | J/mol×K | 1077.81 | Joback Calculated Property |
| Cp,gas | 907.00 | J/mol×K | 1115.31 | Joback Calculated Property |
| η | [0.0000447; 0.0005174] | Pa×s | [521.11; 890.36] |
|
| η | 0.0005174 | Pa×s | 521.11 | Joback Calculated Property |
| η | 0.0002773 | Pa×s | 582.65 | Joback Calculated Property |
| η | 0.0001674 | Pa×s | 644.19 | Joback Calculated Property |
| η | 0.0001104 | Pa×s | 705.73 | Joback Calculated Property |
| η | 0.0000778 | Pa×s | 767.28 | Joback Calculated Property |
| η | 0.0000577 | Pa×s | 828.82 | Joback Calculated Property |
| η | 0.0000447 | Pa×s | 890.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, isobutyl 3-phenylpropyl ester.
Sources
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