- InChI
- InChI=1S/C21H12F12O11/c22-18(23,24)14(35)39-6-8-9(41-15(36)19(25,26)27)10(42-16(37)20(28,29)30)11(43-17(38)21(31,32)33)13(40-8)44-12(34)7-4-2-1-3-5-7/h1-5,8-11,13H,6H2/t8-,9-,10+,11-,13?/m1/s1
- InChI Key
- OIHUEIHTIVWSTA-TWEVDUBQSA-N
- Formula
- C21H12F12O11
- SMILES
-
O=C(OC1OC(COC(=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)c1ccccc1 - Molecular Weight1
- 668.29
- 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° | -3350.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -4011.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 69.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.11 | kJ/mol | Joback Calculated Property |
| log10WS | -5.29 | Crippen Calculated Property | |
| logPoct/wat | 3.096 | Crippen Calculated Property | |
| McVol | 336.440 | ml/mol | McGowan Calculated Property |
| Pc | 1058.95 | kPa | Joback Calculated Property |
| Inp | 1727.00 | NIST | |
| Tboil | 1094.15 | K | Joback Calculated Property |
| Tc | 1354.99 | K | Joback Calculated Property |
| Tfus | 747.40 | K | Joback Calculated Property |
| Vc | 1.345 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1147.58; 1163.55] | J/mol×K | [1094.15; 1354.99] | 
|
| Cp,gas | 1159.08 | J/mol×K | 1094.15 | Joback Calculated Property |
| Cp,gas | 1162.43 | J/mol×K | 1137.62 | Joback Calculated Property |
| Cp,gas | 1163.55 | J/mol×K | 1181.10 | Joback Calculated Property |
| Cp,gas | 1162.53 | J/mol×K | 1224.57 | Joback Calculated Property |
| Cp,gas | 1159.46 | J/mol×K | 1268.05 | Joback Calculated Property |
| Cp,gas | 1154.45 | J/mol×K | 1311.52 | Joback Calculated Property |
| Cp,gas | 1147.58 | J/mol×K | 1354.99 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoyl glucopyranoside, isomer # 3, TFA.
Sources
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