- InChI
- InChI=1S/C21H30O3/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12-10-18(23)24-19(12)21/h12-13,15-17,19H,3-11H2,1-2H3
- InChI Key
- QLIYDRBKFUETLS-UHFFFAOYSA-N
- Formula
- C21H30O3
- SMILES
-
CC12CCC(=O)CC1CCC1C2CCC2(C)C1C
C1CC(=O)OC12 - Molecular Weight1
- 330.46
- CAS
- 104713-06-6
- 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 | 0.5494 | Relay (1.0) Calculated Property | |
| ΔfG° | 3.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -665.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.140 | Crippen Calculated Property | |
| McVol | 261.460 | ml/mol | McGowan Calculated Property |
| Pc | 1726.03 | kPa | Joback Calculated Property |
| Tboil | 681.76 | K | Relay (1.0) Calculated Property |
| Tc | 972.13 | K | Relay (1.0) Calculated Property |
| Tfus | 452.17 | 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 | [984.32; 1171.67] | J/mol×K | [883.99; 1147.88] | 
|
| Cp,gas | 984.32 | J/mol×K | 883.99 | Joback Calculated Property |
| Cp,gas | 1013.92 | J/mol×K | 927.97 | Joback Calculated Property |
| Cp,gas | 1043.59 | J/mol×K | 971.95 | Joback Calculated Property |
| Cp,gas | 1073.76 | J/mol×K | 1015.93 | Joback Calculated Property |
| Cp,gas | 1104.87 | J/mol×K | 1059.92 | Joback Calculated Property |
| Cp,gas | 1137.36 | J/mol×K | 1103.90 | Joback Calculated Property |
| Cp,gas | 1171.67 | J/mol×K | 1147.88 | Joback Calculated Property |
Similar Compounds
Sources
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