- InChI
- InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3
- InChI Key
- WHBHBVVOGNECLV-UHFFFAOYSA-N
- Formula
- C21H30O4
- SMILES
-
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1
CCC2(O)C(=O)CO - Molecular Weight1
- 346.46
- CAS
- 601-05-8
- 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).
- 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 | 0.7893 | Relay (1.0) Calculated Property | |
| ΔfG° | -228.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -676.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.55 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 140.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.07 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.811 | Crippen Calculated Property | |
| McVol | 273.890 | ml/mol | McGowan Calculated Property |
| Pc | 2034.55 | kPa | Joback Calculated Property |
| Tboil | 676.58 | K | Relay (1.0) Calculated Property |
| Tc | 1008.49 | K | Relay (1.0) Calculated Property |
| Tfus | 478.80 | K | Relay (1.0) Calculated Property |
| Vc | 0.966 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1081.15; 1337.41] | J/mol×K | [1029.76; 1268.13] | 
|
| Cp,gas | 1081.15 | J/mol×K | 1029.76 | Joback Calculated Property |
| Cp,gas | 1115.41 | J/mol×K | 1069.49 | Joback Calculated Property |
| Cp,gas | 1152.45 | J/mol×K | 1109.22 | Joback Calculated Property |
| Cp,gas | 1192.71 | J/mol×K | 1148.94 | Joback Calculated Property |
| Cp,gas | 1236.66 | J/mol×K | 1188.67 | Joback Calculated Property |
| Cp,gas | 1284.74 | J/mol×K | 1228.40 | Joback Calculated Property |
| Cp,gas | 1337.41 | J/mol×K | 1268.13 | Joback Calculated Property |
Similar Compounds
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Sources
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