- InChI
- InChI=1S/C22H28O4/c1-15(2)10-11-20(12-16(3)4)26-22(24)19-9-7-8-18(13-19)21(23)25-14-17(5)6/h7-9,13,16-17,20H,1,12,14H2,2-6H3
- InChI Key
- ASFNMFRQQWDLKI-UHFFFAOYSA-N
- Formula
- C22H28O4
- SMILES
-
C=C(C)C#CC(CC(C)C)OC(=O)c1cccc
(C(=O)OCC(C)C)c1 - Molecular Weight1
- 356.46
- 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 | 0.8059 | Relay (... Calculated Property | |
| ΔfG° | 44.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -532.80 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 41.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.65 | kJ/mol | Relay (... Calculated Property |
| IE | 8.86 | eV | Relay (... Calculated Property |
| log10WS | -5.69 | Relay (... Calculated Property | |
| logPoct/wat | 4.650 | Crippen Calculated Property | |
| McVol | 299.060 | ml/mol | McGowan Calculated Property |
| Pc | 1380.93 | kPa | Joback Calculated Property |
| Inp | 2460.00 | NIST | |
| Tboil | 633.97 | K | Relay (... Calculated Property |
| Tc | 841.44 | K | Relay (... Calculated Property |
| Tfus | 312.12 | K | Relay (... Calculated Property |
| Vc | 1.065 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [916.87; 992.33] | J/mol×K | [891.24; 1113.11] | 
|
| Cp,gas | 916.87 | J/mol×K | 891.24 | Joback Calculated Property |
| Cp,gas | 932.64 | J/mol×K | 928.22 | Joback Calculated Property |
| Cp,gas | 947.09 | J/mol×K | 965.20 | Joback Calculated Property |
| Cp,gas | 960.25 | J/mol×K | 1002.17 | Joback Calculated Property |
| Cp,gas | 972.15 | J/mol×K | 1039.15 | Joback Calculated Property |
| Cp,gas | 982.83 | J/mol×K | 1076.13 | Joback Calculated Property |
| Cp,gas | 992.33 | J/mol×K | 1113.11 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl isobutyl ester.
Sources
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