- InChI
- InChI=1S/C22H16F12O10/c23-19(24,25)15(35)40-8-10-11(42-16(36)20(26,27)28)12(43-17(37)21(29,30)31)13(44-18(38)22(32,33)34)14(41-10)39-7-6-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11-,12+,13-,14-/m0/s1
- InChI Key
- NOABXVMGFIRNNW-HPCHECBXSA-N
- Formula
- C22H16F12O10
- SMILES
-
O=C(OCC1OC(OCCc2ccccc2)C(OC(=O
)C(F)(F)F)C(OC(=O)C(F)(F)F)C1O C(=O)C(F)(F)F)C(F)(F)F - Molecular Weight1
- 668.34
- Other Names
-
- Phenethyl alcohol, Gly, TFA
- Phenethyl alcohol, «beta»-D-glucopyranoside, TFA
- «beta»-phenylethyl «beta»-D-glucopyranoside, TFA
- 2-Phenyl ethanol «beta»-D-glucopyranoside, TFA
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -3212.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -3919.66 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 70.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.59 | kJ/mol | Joback Calculated Property |
| log10WS | -5.36 | Crippen Calculated Property | |
| logPoct/wat | 3.498 | Crippen Calculated Property | |
| McVol | 348.960 | ml/mol | McGowan Calculated Property |
| Pc | 957.32 | kPa | Joback Calculated Property |
| Inp | [1840.00; 1868.00] |
|
|
| Inp | 1840.00 | NIST | |
| Inp | 1868.00 | NIST | |
| Inp | 1856.00 | NIST | |
| Inp | 1868.00 | NIST | |
| Inp | 1851.00 | NIST | |
| Inp | 1856.00 | NIST | |
| Inp | 1856.00 | NIST | |
| Inp | 1856.00 | NIST | |
| Inp | 1840.00 | NIST | |
| Tboil | 1063.16 | K | Joback Calculated Property |
| Tc | 1316.55 | K | Joback Calculated Property |
| Tfus | 708.74 | K | Joback Calculated Property |
| Vc | 1.395 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1220.33; 1233.62] | J/mol×K | [1063.16; 1316.55] |
|
| Cp,gas | 1220.33 | J/mol×K | 1063.16 | Joback Calculated Property |
| Cp,gas | 1226.83 | J/mol×K | 1105.39 | Joback Calculated Property |
| Cp,gas | 1231.14 | J/mol×K | 1147.62 | Joback Calculated Property |
| Cp,gas | 1233.38 | J/mol×K | 1189.86 | Joback Calculated Property |
| Cp,gas | 1233.62 | J/mol×K | 1232.09 | Joback Calculated Property |
| Cp,gas | 1231.96 | J/mol×K | 1274.32 | Joback Calculated Property |
| Cp,gas | 1228.50 | J/mol×K | 1316.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Phenylethnol, «beta»-D-glucoside, TFA.
Sources
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