- InChI
- InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m0/s1
- InChI Key
- XEQAHADLFLAPQL-AQDJLICYSA-N
- Formula
- C20H30O5
- SMILES
-
CCCCCC(=O)C=CC1C(=O)CC(O)C1CC=
CCCCC(=O)O - Molecular Weight1
- 350.45
- 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 | 1.0291 | Relay (1.0) Calculated Property | |
| ΔfG° | -354.98 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1008.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 146.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.459 | Crippen Calculated Property | |
| McVol | 289.650 | ml/mol | McGowan Calculated Property |
| Pc | 1508.15 | kPa | Joback Calculated Property |
| Inp | 2827.00 | NIST | |
| Tboil | 651.11 | K | Relay (1.0) Calculated Property |
| Tc | 900.18 | K | Relay (1.0) Calculated Property |
| Tfus | 408.04 | K | Relay (1.0) Calculated Property |
| Vc | 0.977 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1012.85; 1076.50] | J/mol×K | [1031.18; 1264.20] | 
|
| Cp,gas | 1012.85 | J/mol×K | 1031.18 | Joback Calculated Property |
| Cp,gas | 1026.30 | J/mol×K | 1070.02 | Joback Calculated Property |
| Cp,gas | 1038.53 | J/mol×K | 1108.85 | Joback Calculated Property |
| Cp,gas | 1049.60 | J/mol×K | 1147.69 | Joback Calculated Property |
| Cp,gas | 1059.57 | J/mol×K | 1186.53 | Joback Calculated Property |
| Cp,gas | 1068.51 | J/mol×K | 1225.36 | Joback Calculated Property |
| Cp,gas | 1076.50 | J/mol×K | 1264.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 15-Keto-PGD2 TMS.
Sources
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