- InChI
- InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-10(17)6-13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3
- InChI Key
- NBRKAFIHDFEBCP-UHFFFAOYSA-N
- Formula
- C15H22O4
- SMILES
-
CC1=CC2OC3C(O)CC(C)(C2(CO)CC1)
C31CO1 - Molecular Weight1
- 266.33
- CAS
- 2198-92-7
- Other Names
-
- Trichothec-9-ene-4,15-diol, 12,13-epoxy-, (4«beta»)-
- Trichothec-9-ene-4«beta»,15-diol, 12,13-epoxy-
- Spiro[2,5-methano-1-benzoxepin-10,2'-oxirane], trichothec-9-ene-4,15-diol deriv.
- (4«beta»)-12,13-Epoxytrichothec-9-ene-4,15-diol
- 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 | 0.6386 | Relay (1.0) Calculated Property | |
| ΔfG° | -163.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -547.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 123.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.013 | Crippen Calculated Property | |
| McVol | 197.950 | ml/mol | McGowan Calculated Property |
| Pc | 2979.54 | kPa | Joback Calculated Property |
| Inp | [1939.00; 1939.00] |
|
|
| Inp | 1939.00 | NIST | |
| Inp | 1939.00 | NIST | |
| Tboil | 608.66 | K | Relay (1.0) Calculated Property |
| Tc | 889.44 | K | Relay (1.0) Calculated Property |
| Tfus | 443.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.748 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [683.77; 811.07] | J/mol×K | [811.88; 1024.45] |
|
| Cp,gas | 683.77 | J/mol×K | 811.88 | Joback Calculated Property |
| Cp,gas | 701.65 | J/mol×K | 847.31 | Joback Calculated Property |
| Cp,gas | 720.39 | J/mol×K | 882.74 | Joback Calculated Property |
| Cp,gas | 740.35 | J/mol×K | 918.17 | Joback Calculated Property |
| Cp,gas | 761.88 | J/mol×K | 953.59 | Joback Calculated Property |
| Cp,gas | 785.34 | J/mol×K | 989.02 | Joback Calculated Property |
| Cp,gas | 811.07 | J/mol×K | 1024.45 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Verrucarol.
Sources
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