- InChI
- InChI=1S/C27H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-20-30-26(28)24-18-15-19-25(22-24)27(29)31-21-16-17-23(2)3/h15,18-19,22-23H,4-12,16-17,20-21H2,1-3H3
- InChI Key
- PVYMYZRUBTUZDZ-UHFFFAOYSA-N
- Formula
- C27H40O4
- SMILES
-
CCCCCCCCCCC#CCOC(=O)c1cccc(C(=
O)OCCCC(C)C)c1 - Molecular Weight1
- 428.60
- 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° | 11.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -598.13 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 64.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.71 | kJ/mol | Joback Calculated Property |
| log10WS | -8.63 | Crippen Calculated Property | |
| logPoct/wat | 6.971 | Crippen Calculated Property | |
| McVol | 373.810 | ml/mol | McGowan Calculated Property |
| Pc | 956.14 | kPa | Joback Calculated Property |
| Inp | [3234.00; 3234.00] |
|
|
| Inp | 3234.00 | NIST | |
| Inp | 3234.00 | NIST | |
| Tboil | 1009.96 | K | Joback Calculated Property |
| Tc | 1236.49 | K | Joback Calculated Property |
| Tfus | 668.41 | K | Joback Calculated Property |
| Vc | 1.444 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1249.77; 1325.52] | J/mol×K | [1009.96; 1236.49] |
|
| Cp,gas | 1249.77 | J/mol×K | 1009.96 | Joback Calculated Property |
| Cp,gas | 1266.16 | J/mol×K | 1047.71 | Joback Calculated Property |
| Cp,gas | 1280.98 | J/mol×K | 1085.47 | Joback Calculated Property |
| Cp,gas | 1294.27 | J/mol×K | 1123.22 | Joback Calculated Property |
| Cp,gas | 1306.09 | J/mol×K | 1160.98 | Joback Calculated Property |
| Cp,gas | 1316.49 | J/mol×K | 1198.73 | Joback Calculated Property |
| Cp,gas | 1325.52 | J/mol×K | 1236.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, isohexyl tridec-2-ynyl ester.
Sources
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