- InChI
- InChI=1S/C22H28O4/c1-6-7-13-25-21(23)18-9-8-10-19(15-18)22(24)26-20(14-17(4)5)12-11-16(2)3/h8-10,15,17,20H,2,6-7,13-14H2,1,3-5H3
- InChI Key
- DWLVRNXQUTZUIC-UHFFFAOYSA-N
- Formula
- C22H28O4
- SMILES
-
C=C(C)C#CC(CC(C)C)OC(=O)c1cccc
(C(=O)OCCCC)c1 - Molecular Weight1
- 356.46
- 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° | 46.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -384.57 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 45.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.60 | kJ/mol | Joback Calculated Property |
| log10WS | -6.50 | Crippen Calculated Property | |
| logPoct/wat | 4.795 | Crippen Calculated Property | |
| McVol | 299.060 | ml/mol | McGowan Calculated Property |
| Pc | 1372.76 | kPa | Joback Calculated Property |
| Inp | [2510.00; 2510.00] |
|
|
| Inp | 2510.00 | NIST | |
| Inp | 2510.00 | NIST | |
| Tboil | 891.68 | K | Joback Calculated Property |
| Tc | 1111.16 | K | Joback Calculated Property |
| Tfus | 581.34 | K | Joback Calculated Property |
| Vc | 1.139 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [916.37; 991.60] | J/mol×K | [891.68; 1111.16] |
|
| Cp,gas | 916.37 | J/mol×K | 891.68 | Joback Calculated Property |
| Cp,gas | 932.01 | J/mol×K | 928.26 | Joback Calculated Property |
| Cp,gas | 946.36 | J/mol×K | 964.84 | Joback Calculated Property |
| Cp,gas | 959.46 | J/mol×K | 1001.42 | Joback Calculated Property |
| Cp,gas | 971.34 | J/mol×K | 1038.00 | Joback Calculated Property |
| Cp,gas | 982.05 | J/mol×K | 1074.58 | Joback Calculated Property |
| Cp,gas | 991.60 | J/mol×K | 1111.16 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, butyl 2,7-dimethyloct-7-en-5-yn-4-yl ester.
Sources
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