![Phenanthro[3,2-b]furan-7,11-dione, 1,2,3,4-tetrahydro-4,4,8-trimethyl-](/cid/82-096-5/Phenanthro-3-2-b-furan-7-11-dione-1-2-3-4-tetrahydro-4-4-8-trimethyl.png "Phenanthro[3,2-b]furan-7,11-dione, 1,2,3,4-tetrahydro-4,4,8-trimethyl-")
- InChI
- InChI=1S/C19H18O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,9H,4-5,8H2,1-3H3
- InChI Key
- QHGPIJMPUOVBOL-UHFFFAOYSA-N
- Formula
- C19H18O3
- SMILES
-
Cc1coc2c1C(=O)c1ccc3c(c1C2=O)C
CCC3(C)C - Molecular Weight1
- 294.34
- CAS
- 20958-15-0
- Other Names
-
- Isotanshinone II
- «alpha»-Isotanshinone
- 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).
- 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 | 0.7225 | Relay (1.0) Calculated Property | |
| ΔfG° | -134.44 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -354.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 102.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.977 | Crippen Calculated Property | |
| McVol | 222.640 | ml/mol | McGowan Calculated Property |
| Pc | 1596.94 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2368.00; 2368.00] |
|
|
| Inp | 2368.00 | NIST | |
| Inp | 2368.00 | NIST | |
| Tboil | 685.26 | K | Relay (1.0) Calculated Property |
| Tc | 987.09 | K | Relay (1.0) Calculated Property |
| Tfus | 457.52 | K | Relay (1.0) Calculated Property |
| Vc | 0.854 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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