- InChI
- InChI=1S/C20H22O4/c1-5-10-17(7-3)23-19(21)15-12-9-13-16(14-15)20(22)24-18(8-4)11-6-2/h9,12-14,17-18H,7-8H2,1-4H3
- InChI Key
- IQNSRDAIBRBRDG-UHFFFAOYSA-N
- Formula
- C20H22O4
- SMILES
-
CC#CC(CC)OC(=O)c1cccc(C(=O)OC(
C#CC)CC)c1 - Molecular Weight1
- 326.39
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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° | 153.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -186.63 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 45.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.89 | kJ/mol | Joback Calculated Property |
| log10WS | -5.96 | Crippen Calculated Property | |
| logPoct/wat | 3.604 | Crippen Calculated Property | |
| McVol | 266.580 | ml/mol | McGowan Calculated Property |
| Pc | 1744.82 | kPa | Joback Calculated Property |
| Inp | [2454.00; 2454.00] |
|
|
| Inp | 2454.00 | NIST | |
| Inp | 2454.00 | NIST | |
| Tboil | 858.36 | K | Joback Calculated Property |
| Tc | 1092.54 | K | Joback Calculated Property |
| Tfus | 680.62 | K | Joback Calculated Property |
| Vc | 1.008 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [774.74; 846.10] | J/mol×K | [858.36; 1092.54] |
|
| Cp,gas | 774.74 | J/mol×K | 858.36 | Joback Calculated Property |
| Cp,gas | 789.90 | J/mol×K | 897.39 | Joback Calculated Property |
| Cp,gas | 803.73 | J/mol×K | 936.42 | Joback Calculated Property |
| Cp,gas | 816.25 | J/mol×K | 975.45 | Joback Calculated Property |
| Cp,gas | 827.46 | J/mol×K | 1014.48 | Joback Calculated Property |
| Cp,gas | 837.41 | J/mol×K | 1053.51 | Joback Calculated Property |
| Cp,gas | 846.10 | J/mol×K | 1092.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, di(hex-4-yn-3-yl) ester.
Sources
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