- InChI
- InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
- InChI Key
- DQDAYGNAKTZFIW-UHFFFAOYSA-N
- Formula
- C18H16O3
- SMILES
-
CCC(c1ccccc1)c1c(O)c2ccccc2oc1
=O - Molecular Weight1
- 280.32
- CAS
- 435-97-2
- Other Names
-
- 2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-phenylpropyl)-
- Coumarin, 3-(«alpha»-ethylbenzyl)-4-hydroxy-
- Falithrom
- Fencumar
- Liquamar
- Marcoumar
- Marcumar
- Phenprocoumarol
- Phenprocoumarole
- 3-(1'-Phenyl-propyl)-4-oxycoumarin
- Ro 1-4849
- 3-(«alpha»-Ethylbenzyl)-4-hydroxycoumarin
- Phenprocumone
- 3-(1-Phenylpropyl)-4-hydroxycoumarin
- 4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.7101 | Relay (1.0) Calculated Property | |
| ΔfG° | -38.43 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -270.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 124.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.040 | Crippen Calculated Property | |
| McVol | 215.110 | ml/mol | McGowan Calculated Property |
| Pc | 2807.81 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 670.13 | K | Relay (1.0) Calculated Property |
| Tc | 977.52 | K | Relay (1.0) Calculated Property |
| Tfus | 456.00 ± 1.00 | K | NIST |
| Vc | 0.765 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Phenprocoumon.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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