- InChI
- InChI=1S/C19H20O3/c1-11-17(21)16-14(19(2,3)18(11)22)9-13(10-15(16)20)12-7-5-4-6-8-12/h4-8,13,21H,9-10H2,1-3H3
- InChI Key
- XWOZBPADMFCFKZ-UHFFFAOYSA-N
- Formula
- C19H20O3
- SMILES
-
CC1=C(O)C2=C(CC(c3ccccc3)CC2=O
)C(C)(C)C1=O - Molecular Weight1
- 296.36
- 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 | 0.6202 | Relay (1.0) Calculated Property | |
| ΔfG° | -71.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -298.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.86 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.871 | Crippen Calculated Property | |
| McVol | 233.500 | ml/mol | McGowan Calculated Property |
| Pc | 2200.01 | kPa | Joback Calculated Property |
| Inp | 2407.00 | NIST | |
| Tboil | 628.80 | K | Relay (1.0) Calculated Property |
| Tc | 948.14 | K | Relay (1.0) Calculated Property |
| Tfus | 406.86 | K | Relay (1.0) Calculated Property |
| Vc | 0.802 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [771.02; 869.69] | J/mol×K | [937.66; 1185.29] | 
|
| Cp,gas | 771.02 | J/mol×K | 937.66 | Joback Calculated Property |
| Cp,gas | 788.45 | J/mol×K | 978.93 | Joback Calculated Property |
| Cp,gas | 805.31 | J/mol×K | 1020.20 | Joback Calculated Property |
| Cp,gas | 821.73 | J/mol×K | 1061.48 | Joback Calculated Property |
| Cp,gas | 837.85 | J/mol×K | 1102.75 | Joback Calculated Property |
| Cp,gas | 853.79 | J/mol×K | 1144.02 | Joback Calculated Property |
| Cp,gas | 869.69 | J/mol×K | 1185.29 | Joback Calculated Property |
Similar Compounds
Sources
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