- InChI
- InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3/t11-,13+,14+/m0/s1
- InChI Key
- RZQBBGYIEUNQIV-IACUBPJLSA-N
- Formula
- C14H20O2
- SMILES
- C=CC1(C)CCC(C(C)c2ccc(C)o2)O1
- Molecular Weight1
- 220.31
- CAS
- 54750-65-1
- Other Names
-
- (Z)-threo-davanofuran
- 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 | 0.4215 | Relay (1.0) Calculated Property | |
| ΔfG° | 17.97 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -256.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 68.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.815 | Crippen Calculated Property | |
| McVol | 185.240 | ml/mol | McGowan Calculated Property |
| Pc | 2118.10 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1409.00; 1414.00] |
|
|
| Inp | 1414.00 | NIST | |
| Inp | 1409.00 | NIST | |
| Inp | 1414.00 | NIST | |
| Inp | 1414.00 | NIST | |
| Inp | 1409.00 | NIST | |
| Tboil | 536.29 | K | Relay (1.0) Calculated Property |
| Tc | 735.43 | K | Relay (1.0) Calculated Property |
| Tfus | 263.25 | K | Relay (1.0) Calculated Property |
| Vc | 0.692 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to cis-threo-Davanafuran.
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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