- InChI
- InChI=1S/C27H40O4/c1-3-5-7-9-10-11-12-13-14-15-17-22-31-27(29)25-20-18-19-24(23-25)26(28)30-21-16-8-6-4-2/h18-20,23H,3-14,16,21-22H2,1-2H3
- InChI Key
- INSAPBRYHXRYBL-UHFFFAOYSA-N
- Formula
- C27H40O4
- SMILES
-
CCCCCCCCCCC#CCOC(=O)c1cccc(C(=
O)OCCCCCC)c1 - Molecular Weight1
- 428.60
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 1.1624 | Relay (1.0) Calculated Property | |
| ΔfG° | 14.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -714.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 68.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 119.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.115 | Crippen Calculated Property | |
| McVol | 373.810 | ml/mol | McGowan Calculated Property |
| Pc | 951.42 | kPa | Joback Calculated Property |
| Inp | [3282.00; 3282.00] |
|
|
| Inp | 3282.00 | NIST | |
| Inp | 3282.00 | NIST | |
| Tboil | 679.40 | K | Relay (1.0) Calculated Property |
| Tc | 898.27 | K | Relay (1.0) Calculated Property |
| Tfus | 294.68 | K | Relay (1.0) Calculated Property |
| Vc | 1.382 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1249.45; 1325.85] | J/mol×K | [1010.40; 1237.04] |
|
| Cp,gas | 1249.45 | J/mol×K | 1010.40 | Joback Calculated Property |
| Cp,gas | 1265.92 | J/mol×K | 1048.17 | Joback Calculated Property |
| Cp,gas | 1280.82 | J/mol×K | 1085.95 | Joback Calculated Property |
| Cp,gas | 1294.22 | J/mol×K | 1123.72 | Joback Calculated Property |
| Cp,gas | 1306.15 | J/mol×K | 1161.49 | Joback Calculated Property |
| Cp,gas | 1316.68 | J/mol×K | 1199.27 | Joback Calculated Property |
| Cp,gas | 1325.85 | J/mol×K | 1237.04 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, hexyl tridec-2-ynyl ester.
Sources
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