- InChI
- InChI=1S/C25H34O4/c1-6-7-8-9-10-16-28-24(26)21-12-11-13-22(18-21)25(27)29-23(17-20(4)5)15-14-19(2)3/h11-13,18,20,23H,2,6-10,16-17H2,1,3-5H3
- InChI Key
- MNDXCRVBAXCLDX-UHFFFAOYSA-N
- Formula
- C25H34O4
- SMILES
-
C=C(C)C#CC(CC(C)C)OC(=O)c1cccc
(C(=O)OCCCCCCC)c1 - Molecular Weight1
- 398.54
- 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° | 71.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -446.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 53.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.28 | kJ/mol | Joback Calculated Property |
| log10WS | -7.75 | Crippen Calculated Property | |
| logPoct/wat | 5.965 | Crippen Calculated Property | |
| McVol | 341.330 | ml/mol | McGowan Calculated Property |
| Pc | 1120.80 | kPa | Joback Calculated Property |
| Inp | [2799.00; 2799.00] |
|
|
| Inp | 2799.00 | NIST | |
| Inp | 2799.00 | NIST | |
| Tboil | 960.32 | K | Joback Calculated Property |
| Tc | 1181.44 | K | Joback Calculated Property |
| Tfus | 615.15 | K | Joback Calculated Property |
| Vc | 1.308 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1096.73; 1171.94] | J/mol×K | [960.32; 1181.44] |
|
| Cp,gas | 1096.73 | J/mol×K | 960.32 | Joback Calculated Property |
| Cp,gas | 1112.59 | J/mol×K | 997.17 | Joback Calculated Property |
| Cp,gas | 1127.06 | J/mol×K | 1034.03 | Joback Calculated Property |
| Cp,gas | 1140.18 | J/mol×K | 1070.88 | Joback Calculated Property |
| Cp,gas | 1152.00 | J/mol×K | 1107.73 | Joback Calculated Property |
| Cp,gas | 1162.57 | J/mol×K | 1144.59 | Joback Calculated Property |
| Cp,gas | 1171.94 | J/mol×K | 1181.44 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl heptyl ester.
Sources
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