- InChI
- InChI=1S/C32H24F18O16/c1-10-13(61-21(51)27(33,34)35)15(63-23(53)29(39,40)41)17(65-25(55)31(45,46)47)20(59-10)58-9-12-14(62-22(52)28(36,37)38)16(64-24(54)30(42,43)44)18(66-26(56)32(48,49)50)19(60-12)57-8-7-11-5-3-2-4-6-11/h2-6,10,12-20H,7-9H2,1H3/t10-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m1/s1
- InChI Key
- XTZBPLHRZJNARN-PBAYVUIYSA-N
- Formula
- C32H24F18O16
- SMILES
-
CC1OC(OCC2OC(OCCc3ccccc3)C(OC(
=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C 2OC(=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
- 1006.49
- Other Names
-
- Phenethyl alcohol, Rut, 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° | -4957.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -6101.08 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 110.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 133.78 | kJ/mol | Joback Calculated Property |
| log10WS | -7.72 | Crippen Calculated Property | |
| logPoct/wat | 4.577 | Crippen Calculated Property | |
| McVol | 516.240 | ml/mol | McGowan Calculated Property |
| Pc | 544.63 | kPa | Joback Calculated Property |
| Inp | [2184.00; 2201.00] |
|
|
| Inp | Outlier 2201.00 | NIST | |
| Inp | 2184.00 | NIST | |
| Inp | 2191.00 | NIST | |
| Inp | 2184.00 | NIST | |
| Inp | 2191.00 | NIST | |
| Inp | 2191.00 | NIST | |
| Inp | 2184.00 | NIST | |
| Tboil | 1483.94 | K | Joback Calculated Property |
| Tc | 2226.22 | K | Joback Calculated Property |
| Tfus | 1013.36 | K | Joback Calculated Property |
| Vc | 2.058 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [993.33; 1778.49] | J/mol×K | [1483.94; 2226.22] |
|
| Cp,gas | 1778.49 | J/mol×K | 1483.94 | Joback Calculated Property |
| Cp,gas | 1696.89 | J/mol×K | 1607.65 | Joback Calculated Property |
| Cp,gas | 1592.39 | J/mol×K | 1731.37 | Joback Calculated Property |
| Cp,gas | 1467.39 | J/mol×K | 1855.08 | Joback Calculated Property |
| Cp,gas | 1324.28 | J/mol×K | 1978.80 | Joback Calculated Property |
| Cp,gas | 1165.47 | J/mol×K | 2102.51 | Joback Calculated Property |
| Cp,gas | 993.33 | J/mol×K | 2226.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Phenylethanol, 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.