- InChI
- InChI=1S/C21H24O3/c1-3-21(23)11-9-19-18-6-4-14-12-15(24-13-22)5-7-16(14)17(18)8-10-20(19,21)2/h1,5,7,12-13,17-19,23H,4,6,8-11H2,2H3
- InChI Key
- PJRWMJBAAOIMHI-UHFFFAOYSA-N
- Formula
- C21H24O3
- SMILES
-
C#CC1(O)CCC2C3CCc4cc(OC=O)ccc4
C3CCC21C - Molecular Weight1
- 324.41
- 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° | 232.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -145.43 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.77 | kJ/mol | Joback Calculated Property |
| log10WS | -5.25 | Crippen Calculated Property | |
| logPoct/wat | 3.442 | Crippen Calculated Property | |
| McVol | 255.120 | ml/mol | McGowan Calculated Property |
| Pc | 2119.73 | kPa | Joback Calculated Property |
| Inp | [2387.00; 2387.00] |
|
|
| Inp | 2387.00 | NIST | |
| Inp | 2387.00 | NIST | |
| Tboil | 889.80 | K | Joback Calculated Property |
| Tc | 1125.71 | K | Joback Calculated Property |
| Tfus | 636.01 | K | Joback Calculated Property |
| Vc | 0.969 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [855.56; 1005.30] | J/mol×K | [889.80; 1125.71] |
|
| Cp,gas | 855.56 | J/mol×K | 889.80 | Joback Calculated Property |
| Cp,gas | 877.50 | J/mol×K | 929.12 | Joback Calculated Property |
| Cp,gas | 900.17 | J/mol×K | 968.44 | Joback Calculated Property |
| Cp,gas | 923.94 | J/mol×K | 1007.76 | Joback Calculated Property |
| Cp,gas | 949.15 | J/mol×K | 1047.08 | Joback Calculated Property |
| Cp,gas | 976.16 | J/mol×K | 1086.39 | Joback Calculated Property |
| Cp,gas | 1005.30 | J/mol×K | 1125.71 | Joback Calculated Property |
Similar Compounds
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Sources
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