- InChI
- InChI=1S/C31H22F18O16/c1-9-12(60-20(50)26(32,33)34)14(62-22(52)28(38,39)40)16(64-24(54)30(44,45)46)18(58-9)57-8-11-13(61-21(51)27(35,36)37)15(63-23(53)29(41,42)43)17(65-25(55)31(47,48)49)19(59-11)56-7-10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m1/s1
- InChI Key
- ZFZXGBPUOBMIRI-FARGQAFFSA-N
- Formula
- C31H22F18O16
- SMILES
-
CC1OC(OCC2OC(OCc3ccccc3)C(OC(=
O)C(F)(F)F)C(OC(=O)C(F)(F)F)C2 OC(=O)C(F)(F)F)C(OC(=O)C(F)(F) F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F )(F)F - Molecular Weight1
- 992.47
- Other Names
-
- Benzenemethanol, Rut, TFA
- benzyl 6- O-(«alpha»-L-rhamonopyranosyl)-«beta»-D-glucopyranoside, TFA
- 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 | 1.1963 | Relay (1.0) Calculated Property | |
| ΔfG° | -4965.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -6179.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 108.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 164.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.534 | Crippen Calculated Property | |
| McVol | 502.150 | ml/mol | McGowan Calculated Property |
| Pc | 569.87 | kPa | Joback Calculated Property |
| Inp | [2095.00; 2118.00] |
|
|
| Inp | Outlier 2095.00 | NIST | |
| Inp | 2118.00 | NIST | |
| Inp | 2112.00 | NIST | |
| Inp | 2118.00 | NIST | |
| Inp | 2112.00 | NIST | |
| Inp | 2118.00 | NIST | |
| Inp | 2118.00 | NIST | |
| Tboil | 727.28 | K | Relay (1.0) Calculated Property |
| Tc | 899.73 | K | Relay (1.0) Calculated Property |
| Tfus | 393.65 | K | Relay (1.0) Calculated Property |
| Vc | 1.897 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1036.48; 1732.00] | J/mol×K | [1461.06; 2145.88] |
|
| Cp,gas | 1732.00 | J/mol×K | 1461.06 | Joback Calculated Property |
| Cp,gas | 1660.35 | J/mol×K | 1575.20 | Joback Calculated Property |
| Cp,gas | 1568.62 | J/mol×K | 1689.33 | Joback Calculated Property |
| Cp,gas | 1458.59 | J/mol×K | 1803.47 | Joback Calculated Property |
| Cp,gas | 1332.04 | J/mol×K | 1917.61 | Joback Calculated Property |
| Cp,gas | 1190.74 | J/mol×K | 2031.75 | Joback Calculated Property |
| Cp,gas | 1036.48 | J/mol×K | 2145.88 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzyl alcohol, rutinoside, TFA.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.