- InChI
- InChI=1S/C21H26O3/c1-21-8-7-16-15-6-4-14(23-2)9-12(15)3-5-17(16)18(21)10-13-11-19(22)24-20(13)21/h4,6,9,13,16-18,20H,3,5,7-8,10-11H2,1-2H3
- InChI Key
- BMTIHQRYKLLCCZ-UHFFFAOYSA-N
- Formula
- C21H26O3
- SMILES
-
COc1ccc2c(c1)CCC1C2CCC2(C)C1CC
1CC(=O)OC12 - Molecular Weight1
- 326.43
- CAS
- 95282-75-0
- 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 | 0.6219 | Relay (... Calculated Property | |
| ΔfG° | 103.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -478.90 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 36.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 119.88 | kJ/mol | Relay (... Calculated Property |
| IE | 8.18 | eV | Relay (... Calculated Property |
| log10WS | -5.41 | Relay (... Calculated Property | |
| logPoct/wat | 4.093 | Crippen Calculated Property | |
| McVol | 252.860 | ml/mol | McGowan Calculated Property |
| Pc | 1772.85 | kPa | Joback Calculated Property |
| Tboil | 713.12 | K | Relay (... Calculated Property |
| Tc | 983.33 | K | Relay (... Calculated Property |
| Tfus | 409.50 | K | Relay (... Calculated Property |
| Vc | 0.936 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [882.89; 1017.77] | J/mol×K | [860.11; 1111.08] | 
|
| Cp,gas | 882.89 | J/mol×K | 860.11 | Joback Calculated Property |
| Cp,gas | 906.10 | J/mol×K | 901.94 | Joback Calculated Property |
| Cp,gas | 928.66 | J/mol×K | 943.77 | Joback Calculated Property |
| Cp,gas | 950.84 | J/mol×K | 985.59 | Joback Calculated Property |
| Cp,gas | 972.90 | J/mol×K | 1027.42 | Joback Calculated Property |
| Cp,gas | 995.12 | J/mol×K | 1069.25 | Joback Calculated Property |
| Cp,gas | 1017.77 | J/mol×K | 1111.08 | Joback Calculated Property |
Similar Compounds
Sources
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