- InChI
- InChI=1S/C25H36O4/c1-5-7-9-10-11-12-17-28-24(26)21-14-13-15-22(19-21)25(27)29-23(16-8-6-2)18-20(3)4/h13-15,19-20,23H,5-7,9-12,17-18H2,1-4H3
- InChI Key
- RYSNLKMTXDTVRL-UHFFFAOYSA-N
- Formula
- C25H36O4
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1cccc(C(=
O)OCCCCCCCC)c1 - Molecular Weight1
- 400.55
- 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° | -7.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -562.13 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 55.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.87 | kJ/mol | Joback Calculated Property |
| log10WS | -7.90 | Crippen Calculated Property | |
| logPoct/wat | 6.189 | Crippen Calculated Property | |
| McVol | 345.630 | ml/mol | McGowan Calculated Property |
| Pc | 1086.35 | kPa | Joback Calculated Property |
| Inp | [2857.00; 2857.00] |
|
|
| Inp | 2857.00 | NIST | |
| Inp | 2857.00 | NIST | |
| Tboil | 963.76 | K | Joback Calculated Property |
| Tc | 1183.28 | K | Joback Calculated Property |
| Tfus | 630.87 | K | Joback Calculated Property |
| Vc | 1.325 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1126.54; 1202.32] | J/mol×K | [963.76; 1183.28] |
|
| Cp,gas | 1126.54 | J/mol×K | 963.76 | Joback Calculated Property |
| Cp,gas | 1142.67 | J/mol×K | 1000.35 | Joback Calculated Property |
| Cp,gas | 1157.35 | J/mol×K | 1036.93 | Joback Calculated Property |
| Cp,gas | 1170.61 | J/mol×K | 1073.52 | Joback Calculated Property |
| Cp,gas | 1182.50 | J/mol×K | 1110.11 | Joback Calculated Property |
| Cp,gas | 1193.06 | J/mol×K | 1146.69 | Joback Calculated Property |
| Cp,gas | 1202.32 | J/mol×K | 1183.28 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 2-methyloct-5-yn-4-yl octyl ester.
Sources
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