- InChI
- InChI=1S/C21H28O4/c1-6-7-11-19(12-15(2)3)25-21(23)18-10-8-9-17(13-18)20(22)24-14-16(4)5/h8-10,13,15-16,19H,6,12,14H2,1-5H3
- InChI Key
- VLKXVQOGIQYDEF-UHFFFAOYSA-N
- Formula
- C21H28O4
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1cccc(C(=
O)OCC(C)C)c1 - Molecular Weight1
- 344.44
- 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° | -43.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -484.85 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 41.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.58 | kJ/mol | Joback Calculated Property |
| log10WS | -5.98 | Crippen Calculated Property | |
| logPoct/wat | 4.484 | Crippen Calculated Property | |
| McVol | 289.270 | ml/mol | McGowan Calculated Property |
| Pc | 1432.63 | kPa | Joback Calculated Property |
| Inp | [2414.00; 2414.00] |
|
|
| Inp | 2414.00 | NIST | |
| Inp | 2414.00 | NIST | |
| Tboil | 871.80 | K | Joback Calculated Property |
| Tc | 1090.27 | K | Joback Calculated Property |
| Tfus | 570.79 | K | Joback Calculated Property |
| Vc | 1.095 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [886.21; 962.85] | J/mol×K | [871.80; 1090.27] |
|
| Cp,gas | 886.21 | J/mol×K | 871.80 | Joback Calculated Property |
| Cp,gas | 902.20 | J/mol×K | 908.21 | Joback Calculated Property |
| Cp,gas | 916.87 | J/mol×K | 944.62 | Joback Calculated Property |
| Cp,gas | 930.24 | J/mol×K | 981.03 | Joback Calculated Property |
| Cp,gas | 942.35 | J/mol×K | 1017.45 | Joback Calculated Property |
| Cp,gas | 953.21 | J/mol×K | 1053.86 | Joback Calculated Property |
| Cp,gas | 962.85 | J/mol×K | 1090.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, isobutyl 2-methyloct-5-yn-4-yl ester.
Sources
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