- InChI
- InChI=1S/C21H36O4/c1-4-7-9-11-13-18-24-20(22)16-14-17-21(23)25-19(6-3)15-12-10-8-5-2/h19H,4-9,11,13-18H2,1-3H3
- InChI Key
- UKMLZDSHEONLQS-UHFFFAOYSA-N
- Formula
- C21H36O4
- SMILES
-
CCCC#CCC(CC)OC(=O)CCCC(=O)OCCC
CCCC - Molecular Weight1
- 352.51
- 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 | 0.9181 | Relay (1.0) Calculated Property | |
| ΔfG° | -141.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -829.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.186 | Crippen Calculated Property | |
| McVol | 313.030 | ml/mol | McGowan Calculated Property |
| Pc | 1130.62 | kPa | Joback Calculated Property |
| Inp | 2411.00 | NIST | |
| Tboil | 613.39 | K | Relay (1.0) Calculated Property |
| Tc | 798.40 | K | Relay (1.0) Calculated Property |
| Tfus | 263.29 | K | Relay (1.0) Calculated Property |
| Vc | 1.154 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [980.47; 1070.57] | J/mol×K | [841.02; 1034.92] | 
|
| Cp,gas | 980.47 | J/mol×K | 841.02 | Joback Calculated Property |
| Cp,gas | 998.23 | J/mol×K | 873.34 | Joback Calculated Property |
| Cp,gas | 1014.86 | J/mol×K | 905.65 | Joback Calculated Property |
| Cp,gas | 1030.39 | J/mol×K | 937.97 | Joback Calculated Property |
| Cp,gas | 1044.85 | J/mol×K | 970.28 | Joback Calculated Property |
| Cp,gas | 1058.23 | J/mol×K | 1002.60 | Joback Calculated Property |
| Cp,gas | 1070.57 | J/mol×K | 1034.92 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, heptyl non-5-yn-3-yl ester.
Sources
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