- InChI
- InChI=1S/C15H22O5/c1-8-3-4-14(6-16)9(5-8)20-12-10(17)11(18)13(14,2)15(12)7-19-15/h5,9-12,16-18H,3-4,6-7H2,1-2H3/t9?,10-,11-,12-,13+,14-,15+/m0/s1
- InChI Key
- PXEBOIUZEXXBGH-BAIQKSCASA-N
- Formula
- C15H22O5
- SMILES
-
CC1=CC2OC3C(O)C(O)C(C)(C2(CO)C
C1)C31CO1 - Molecular Weight1
- 282.33
- CAS
- 2270-41-9
- 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 | 0.7072 | Relay (1.0) Calculated Property | |
| ΔfG° | -307.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -682.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 137.25 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.82 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.017 | Crippen Calculated Property | |
| McVol | 203.820 | ml/mol | McGowan Calculated Property |
| Pc | 3181.14 | kPa | Joback Calculated Property |
| Inp | [2260.00; 2260.00] |
|
|
| Inp | 2260.00 | NIST | |
| Inp | 2260.00 | NIST | |
| Tboil | 625.61 | K | Relay (1.0) Calculated Property |
| Tc | 929.82 | K | Relay (1.0) Calculated Property |
| Tfus | 465.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.772 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [754.41; 909.66] | J/mol×K | [899.39; 1109.71] |
|
| Cp,gas | 754.41 | J/mol×K | 899.39 | Joback Calculated Property |
| Cp,gas | 775.08 | J/mol×K | 934.44 | Joback Calculated Property |
| Cp,gas | 797.38 | J/mol×K | 969.50 | Joback Calculated Property |
| Cp,gas | 821.66 | J/mol×K | 1004.55 | Joback Calculated Property |
| Cp,gas | 848.24 | J/mol×K | 1039.61 | Joback Calculated Property |
| Cp,gas | 877.46 | J/mol×K | 1074.66 | Joback Calculated Property |
| Cp,gas | 909.66 | J/mol×K | 1109.71 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Scirpentriol.
Sources
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