- InChI
- InChI=1S/C21H28O4/c1-5-7-12-19(14-16(3)4)25-21(23)18-11-9-10-17(15-18)20(22)24-13-8-6-2/h9-11,15-16,19H,5-6,8,13-14H2,1-4H3
- InChI Key
- ZIVYAAJIMXNBNS-UHFFFAOYSA-N
- Formula
- C21H28O4
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1cccc(C(=
O)OCCCC)c1 - Molecular Weight1
- 344.44
- 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° | -41.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -479.57 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 45.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.97 | kJ/mol | Joback Calculated Property |
| log10WS | -6.23 | Crippen Calculated Property | |
| logPoct/wat | 4.628 | Crippen Calculated Property | |
| McVol | 289.270 | ml/mol | McGowan Calculated Property |
| Pc | 1423.99 | kPa | Joback Calculated Property |
| Inp | [2463.00; 2463.00] |
|
|
| Inp | 2463.00 | NIST | |
| Inp | 2463.00 | NIST | |
| Tboil | 872.24 | K | Joback Calculated Property |
| Tc | 1088.29 | K | Joback Calculated Property |
| Tfus | 585.79 | K | Joback Calculated Property |
| Vc | 1.101 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [885.70; 962.03] | J/mol×K | [872.24; 1088.29] |
|
| Cp,gas | 885.70 | J/mol×K | 872.24 | Joback Calculated Property |
| Cp,gas | 901.54 | J/mol×K | 908.25 | Joback Calculated Property |
| Cp,gas | 916.09 | J/mol×K | 944.26 | Joback Calculated Property |
| Cp,gas | 929.40 | J/mol×K | 980.26 | Joback Calculated Property |
| Cp,gas | 941.47 | J/mol×K | 1016.27 | Joback Calculated Property |
| Cp,gas | 952.34 | J/mol×K | 1052.28 | Joback Calculated Property |
| Cp,gas | 962.03 | J/mol×K | 1088.29 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, butyl 2-methyloct-5-yn-4-yl ester.
Sources
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