- InChI
- InChI=1S/C16H18O4/c1-4-6-10-19-15(17)13-8-7-9-14(11-13)16(18)20-12(3)5-2/h2,7-9,11-12H,4,6,10H2,1,3H3
- InChI Key
- WVXZWILJUONDRS-UHFFFAOYSA-N
- Formula
- C16H18O4
- SMILES
-
C#CC(C)OC(=O)c1cccc(C(=O)OCCCC
)c1 - Molecular Weight1
- 274.31
- 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° | -60.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -351.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.93 | kJ/mol | Joback Calculated Property |
| log10WS | -4.37 | Crippen Calculated Property | |
| logPoct/wat | 2.822 | Crippen Calculated Property | |
| McVol | 218.820 | ml/mol | McGowan Calculated Property |
| Pc | 2085.03 | kPa | Joback Calculated Property |
| Inp | [2022.00; 2022.00] |
|
|
| Inp | 2022.00 | NIST | |
| Inp | 2022.00 | NIST | |
| Tboil | 739.40 | K | Joback Calculated Property |
| Tc | 954.59 | K | Joback Calculated Property |
| Tfus | 485.31 | K | Joback Calculated Property |
| Vc | 0.828 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [598.35; 670.23] | J/mol×K | [739.40; 954.59] |
|
| Cp,gas | 598.35 | J/mol×K | 739.40 | Joback Calculated Property |
| Cp,gas | 612.76 | J/mol×K | 775.26 | Joback Calculated Property |
| Cp,gas | 626.17 | J/mol×K | 811.13 | Joback Calculated Property |
| Cp,gas | 638.60 | J/mol×K | 846.99 | Joback Calculated Property |
| Cp,gas | 650.08 | J/mol×K | 882.86 | Joback Calculated Property |
| Cp,gas | 660.61 | J/mol×K | 918.72 | Joback Calculated Property |
| Cp,gas | 670.23 | J/mol×K | 954.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, but-3-yn-2-yl butyl ester.
Sources
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