- InChI
- InChI=1S/C18H18O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,15H,10H2,1-3H3
- InChI Key
- MQFSCAHSIUPLSB-UHFFFAOYSA-N
- Formula
- C18H18O5
- SMILES
-
COc1ccc(C2CC(=O)c3c(OC)cc(OC)c
c3O2)cc1 - Molecular Weight1
- 314.33
- CAS
- 66074-95-1
- 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 | 0.7864 | Relay (... Calculated Property | |
| ΔfG° | -188.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -539.16 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 35.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.53 | kJ/mol | Relay (... Calculated Property |
| IE | 7.79 | eV | Relay (... Calculated Property |
| log10WS | -4.77 | Relay (... Calculated Property | |
| logPoct/wat | 3.419 | Crippen Calculated Property | |
| McVol | 231.150 | ml/mol | McGowan Calculated Property |
| Pc | 2040.07 | kPa | Joback Calculated Property |
| Inp | [2855.40; 2855.40] |
|
|
| Inp | 2855.40 | NIST | |
| Inp | 2855.40 | NIST | |
| Tboil | 676.19 | K | Relay (... Calculated Property |
| Tc | 964.90 | K | Relay (... Calculated Property |
| Tfus | 409.43 | K | Relay (... Calculated Property |
| Vc | 0.856 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [708.95; 773.93] | J/mol×K | [857.56; 1100.83] |
|
| Cp,gas | 708.95 | J/mol×K | 857.56 | Joback Calculated Property |
| Cp,gas | 723.98 | J/mol×K | 898.10 | Joback Calculated Property |
| Cp,gas | 737.36 | J/mol×K | 938.65 | Joback Calculated Property |
| Cp,gas | 749.07 | J/mol×K | 979.19 | Joback Calculated Property |
| Cp,gas | 759.08 | J/mol×K | 1019.74 | Joback Calculated Property |
| Cp,gas | 767.38 | J/mol×K | 1060.28 | Joback Calculated Property |
| Cp,gas | 773.93 | J/mol×K | 1100.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5,7-Dimethoxy-2-(4-methoxyphenyl)chroman-4-one.
Sources
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