- InChI
- InChI=1S/C28H42O4/c1-3-5-7-9-10-11-12-13-14-16-18-23-32-28(30)26-21-19-20-25(24-26)27(29)31-22-17-15-8-6-4-2/h19-21,24H,3-15,17,22-23H2,1-2H3
- InChI Key
- QCYWCKVYXUYRJM-UHFFFAOYSA-N
- Formula
- C28H42O4
- SMILES
-
CCCCCCCCCCC#CCOC(=O)c1cccc(C(=
O)OCCCCCCC)c1 - Molecular Weight1
- 442.63
- 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 | 1.1979 | Relay (... Calculated Property | |
| ΔfG° | 22.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -736.22 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 70.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 123.23 | kJ/mol | Relay (... Calculated Property |
| IE | 9.11 | eV | Relay (... Calculated Property |
| log10WS | -8.25 | Relay (... Calculated Property | |
| logPoct/wat | 7.505 | Crippen Calculated Property | |
| McVol | 387.900 | ml/mol | McGowan Calculated Property |
| Pc | 897.49 | kPa | Joback Calculated Property |
| Inp | [3381.00; 3381.00] |
|
|
| Inp | 3381.00 | NIST | |
| Inp | 3381.00 | NIST | |
| Tboil | 686.57 | K | Relay (... Calculated Property |
| Tc | 904.65 | K | Relay (... Calculated Property |
| Tfus | 297.75 | K | Relay (... Calculated Property |
| Vc | 1.437 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1311.92; 1388.28] | J/mol×K | [1033.28; 1265.85] |
|
| Cp,gas | 1311.92 | J/mol×K | 1033.28 | Joback Calculated Property |
| Cp,gas | 1328.59 | J/mol×K | 1072.04 | Joback Calculated Property |
| Cp,gas | 1343.61 | J/mol×K | 1110.80 | Joback Calculated Property |
| Cp,gas | 1357.02 | J/mol×K | 1149.57 | Joback Calculated Property |
| Cp,gas | 1368.90 | J/mol×K | 1188.33 | Joback Calculated Property |
| Cp,gas | 1379.30 | J/mol×K | 1227.09 | Joback Calculated Property |
| Cp,gas | 1388.28 | J/mol×K | 1265.85 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, heptyl tridec-2-ynyl ester.
Sources
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