- InChI
- InChI=1S/C22H26O3/c1-4-22(24)12-10-20-19-7-5-15-13-16(25-14(2)23)6-8-17(15)18(19)9-11-21(20,22)3/h1,6,8,13,18-20,24H,5,7,9-12H2,2-3H3
- InChI Key
- WHONTIANOSNSAH-UHFFFAOYSA-N
- Formula
- C22H26O3
- SMILES
-
C#CC1(O)CCC2C3CCc4cc(OC(C)=O)c
cc4C3CCC21C - Molecular Weight1
- 338.44
- 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 | 0.6924 | Relay (1.0) Calculated Property | |
| ΔfG° | 211.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -312.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 131.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.37 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.832 | Crippen Calculated Property | |
| McVol | 269.210 | ml/mol | McGowan Calculated Property |
| Pc | 1925.36 | kPa | Joback Calculated Property |
| Inp | [2420.00; 2420.00] |
|
|
| Inp | 2420.00 | NIST | |
| Inp | 2420.00 | NIST | |
| Tboil | 681.53 | K | Relay (1.0) Calculated Property |
| Tc | 974.72 | K | Relay (1.0) Calculated Property |
| Tfus | 450.26 | K | Relay (1.0) Calculated Property |
| Vc | 0.948 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [919.00; 1081.05] | J/mol×K | [917.89; 1154.81] |
|
| Cp,gas | 919.00 | J/mol×K | 917.89 | Joback Calculated Property |
| Cp,gas | 942.54 | J/mol×K | 957.38 | Joback Calculated Property |
| Cp,gas | 966.99 | J/mol×K | 996.86 | Joback Calculated Property |
| Cp,gas | 992.70 | J/mol×K | 1036.35 | Joback Calculated Property |
| Cp,gas | 1020.05 | J/mol×K | 1075.83 | Joback Calculated Property |
| Cp,gas | 1049.38 | J/mol×K | 1115.32 | Joback Calculated Property |
| Cp,gas | 1081.05 | J/mol×K | 1154.81 | Joback Calculated Property |
Similar Compounds
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Sources
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