- InChI
- InChI=1S/C21H20O4/c1-3-16(2)24-20(22)10-7-11-21(23)25-19-14-12-18(13-15-19)17-8-5-4-6-9-17/h1,4-6,8-9,12-16H,7,10-11H2,2H3
- InChI Key
- ZDYXZHVMCNVKPU-UHFFFAOYSA-N
- Formula
- C21H20O4
- SMILES
-
C#CC(C)OC(=O)CCCC(=O)Oc1ccc(-c
2ccccc2)cc1 - Molecular Weight1
- 336.38
- 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 | 0.7701 | Relay (1.0) Calculated Property | |
| ΔfG° | 93.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -374.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 42.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.31 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.994 | Crippen Calculated Property | |
| McVol | 265.510 | ml/mol | McGowan Calculated Property |
| Pc | 1827.85 | kPa | Joback Calculated Property |
| Inp | [2662.00; 2662.00] |
|
|
| Inp | 2662.00 | NIST | |
| Inp | 2662.00 | NIST | |
| Tboil | 690.91 | K | Relay (1.0) Calculated Property |
| Tc | 913.25 | K | Relay (1.0) Calculated Property |
| Tfus | 374.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.931 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [782.60; 846.51] | J/mol×K | [880.48; 1114.80] |
|
| Cp,gas | 782.60 | J/mol×K | 880.48 | Joback Calculated Property |
| Cp,gas | 796.32 | J/mol×K | 919.53 | Joback Calculated Property |
| Cp,gas | 808.73 | J/mol×K | 958.59 | Joback Calculated Property |
| Cp,gas | 819.91 | J/mol×K | 997.64 | Joback Calculated Property |
| Cp,gas | 829.89 | J/mol×K | 1036.69 | Joback Calculated Property |
| Cp,gas | 838.74 | J/mol×K | 1075.74 | Joback Calculated Property |
| Cp,gas | 846.51 | J/mol×K | 1114.80 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, but-3-yn-2-yl 4-biphenyl ester.
Sources
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