- InChI
- InChI=1S/C17H14O3/c18-16-17(12-6-2-1-3-7-12)10-13(20-16)11-19-15-9-5-4-8-14(15)17/h1-9,13H,10-11H2
- InChI Key
- MBKUQWVLMRJNIJ-UHFFFAOYSA-N
- Formula
- C17H14O3
- SMILES
-
O=C1OC2COc3ccccc3C1(c1ccccc1)C
2 - Molecular Weight1
- 266.29
- CAS
- 94540-95-1
- 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).
- 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 | 0.4995 | Relay (1.0) Calculated Property | |
| ΔfG° | 116.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -237.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.99 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.681 | Crippen Calculated Property | |
| McVol | 194.460 | ml/mol | McGowan Calculated Property |
| Pc | 2902.98 | kPa | Joback Calculated Property |
| Tboil | 654.84 | K | Relay (1.0) Calculated Property |
| Tc | 966.75 | K | Relay (1.0) Calculated Property |
| Tfus | 421.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.718 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [583.72; 688.12] | J/mol×K | [786.41; 1066.14] | 
|
| Cp,gas | 583.72 | J/mol×K | 786.41 | Joback Calculated Property |
| Cp,gas | 601.82 | J/mol×K | 833.03 | Joback Calculated Property |
| Cp,gas | 619.19 | J/mol×K | 879.65 | Joback Calculated Property |
| Cp,gas | 636.17 | J/mol×K | 926.28 | Joback Calculated Property |
| Cp,gas | 653.10 | J/mol×K | 972.90 | Joback Calculated Property |
| Cp,gas | 670.30 | J/mol×K | 1019.52 | Joback Calculated Property |
| Cp,gas | 688.12 | J/mol×K | 1066.14 | Joback Calculated Property |
Similar Compounds
Sources
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