- InChI
- InChI=1S/C16H18O4/c1-4-8-14(5-2)20-16(18)13-10-7-9-12(11-13)15(17)19-6-3/h7,9-11,14H,5-6H2,1-3H3
- InChI Key
- YOGKTBSKCUCDEY-UHFFFAOYSA-N
- Formula
- C16H18O4
- SMILES
-
CC#CC(CC)OC(=O)c1cccc(C(=O)OCC
)c1 - Molecular Weight1
- 274.31
- 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 | 0.6780 | Relay (1.0) Calculated Property | |
| ΔfG° | -80.86 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -487.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.822 | Crippen Calculated Property | |
| McVol | 218.820 | ml/mol | McGowan Calculated Property |
| Pc | 2108.07 | kPa | Joback Calculated Property |
| Inp | [2088.00; 2088.00] |
|
|
| Inp | 2088.00 | NIST | |
| Inp | 2088.00 | NIST | |
| Tboil | 596.10 | K | Relay (1.0) Calculated Property |
| Tc | 801.50 | K | Relay (1.0) Calculated Property |
| Tfus | 304.70 | K | Relay (1.0) Calculated Property |
| Vc | 0.779 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [600.93; 673.45] | J/mol×K | [758.28; 981.87] |
|
| Cp,gas | 600.93 | J/mol×K | 758.28 | Joback Calculated Property |
| Cp,gas | 615.69 | J/mol×K | 795.54 | Joback Calculated Property |
| Cp,gas | 629.36 | J/mol×K | 832.81 | Joback Calculated Property |
| Cp,gas | 641.97 | J/mol×K | 870.07 | Joback Calculated Property |
| Cp,gas | 653.51 | J/mol×K | 907.34 | Joback Calculated Property |
| Cp,gas | 664.00 | J/mol×K | 944.60 | Joback Calculated Property |
| Cp,gas | 673.45 | J/mol×K | 981.87 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, ethyl hex-4-yn-3-yl ester.
Sources
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