- InChI
- InChI=1S/C25H34O4/c1-2-3-4-5-9-28-23(26)21-7-6-8-22(13-21)24(27)29-17-25-14-18-10-19(15-25)12-20(11-18)16-25/h6-8,13,18-20H,2-5,9-12,14-17H2,1H3
- InChI Key
- KCVPOSJGDLNQMP-UHFFFAOYSA-N
- Formula
- C25H34O4
- SMILES
-
CCCCCCOC(=O)c1cccc(C(=O)OCC23C
C4CC(CC(C4)C2)C3)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° | -48.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -616.73 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 46.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.94 | kJ/mol | Joback Calculated Property |
| log10WS | -6.95 | Crippen Calculated Property | |
| logPoct/wat | 5.797 | Crippen Calculated Property | |
| McVol | 321.650 | ml/mol | McGowan Calculated Property |
| Pc | 1291.14 | kPa | Joback Calculated Property |
| Inp | [3247.00; 3247.00] |
|
|
| Inp | 3247.00 | NIST | |
| Inp | 3247.00 | NIST | |
| Tboil | 975.70 | K | Joback Calculated Property |
| Tc | 1204.74 | K | Joback Calculated Property |
| Tfus | 624.73 | K | Joback Calculated Property |
| Vc | 1.236 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1143.12; 1283.19] | J/mol×K | [975.70; 1204.74] |
|
| Cp,gas | 1143.12 | J/mol×K | 975.70 | Joback Calculated Property |
| Cp,gas | 1165.77 | J/mol×K | 1013.87 | Joback Calculated Property |
| Cp,gas | 1188.40 | J/mol×K | 1052.05 | Joback Calculated Property |
| Cp,gas | 1211.22 | J/mol×K | 1090.22 | Joback Calculated Property |
| Cp,gas | 1234.47 | J/mol×K | 1128.39 | Joback Calculated Property |
| Cp,gas | 1258.38 | J/mol×K | 1166.57 | Joback Calculated Property |
| Cp,gas | 1283.19 | J/mol×K | 1204.74 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 1-adamantylmethyl hexyl ester.
Sources
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