- InChI
- InChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-28-24(26)22-16-15-17-23(19-22)25(27)29-20-21(2)3/h15-17,19,21H,4-12,18,20H2,1-3H3
- InChI Key
- HIAUMVMETFPUSA-UHFFFAOYSA-N
- Formula
- C25H36O4
- SMILES
-
CCCCCCCCCCC#CCOC(=O)c1cccc(C(=
O)OCC(C)C)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° | -5.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -556.85 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 59.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.26 | kJ/mol | Joback Calculated Property |
| log10WS | -7.79 | Crippen Calculated Property | |
| logPoct/wat | 6.190 | Crippen Calculated Property | |
| McVol | 345.630 | ml/mol | McGowan Calculated Property |
| Pc | 1080.64 | kPa | Joback Calculated Property |
| Inp | [3026.00; 3026.00] |
|
|
| Inp | 3026.00 | NIST | |
| Inp | 3026.00 | NIST | |
| Tboil | 964.20 | K | Joback Calculated Property |
| Tc | 1182.87 | K | Joback Calculated Property |
| Tfus | 645.87 | K | Joback Calculated Property |
| Vc | 1.331 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1126.14; 1202.21] | J/mol×K | [964.20; 1182.87] |
|
| Cp,gas | 1126.14 | J/mol×K | 964.20 | Joback Calculated Property |
| Cp,gas | 1142.26 | J/mol×K | 1000.65 | Joback Calculated Property |
| Cp,gas | 1156.95 | J/mol×K | 1037.09 | Joback Calculated Property |
| Cp,gas | 1170.25 | J/mol×K | 1073.54 | Joback Calculated Property |
| Cp,gas | 1182.20 | J/mol×K | 1109.98 | Joback Calculated Property |
| Cp,gas | 1192.84 | J/mol×K | 1146.43 | Joback Calculated Property |
| Cp,gas | 1202.21 | J/mol×K | 1182.87 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, isobutyl tridec-2-ynyl ester.
Sources
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