- InChI
- InChI=1S/C32H22F18O18/c1-8-12(63-21(52)27(33,34)35)14(65-23(54)29(39,40)41)16(67-25(56)31(45,46)47)19(60-8)59-7-11-13(64-22(53)28(36,37)38)15(66-24(55)30(42,43)44)17(68-26(57)32(48,49)50)20(62-11)61-10-6-4-3-5-9(10)18(51)58-2/h3-6,8,11-17,19-20H,7H2,1-2H3/t8-,11?,12-,13+,14+,15-,16+,17-,19+,20+/m1/s1
- InChI Key
- GRVDKAYNFVDHBS-UNENLGJYSA-N
- Formula
- C32H22F18O18
- SMILES
-
COC(=O)c1ccccc1OC1OC(COC2OC(C)
C(OC(=O)C(F)(F)F)C(OC(=O)C(F)( F)F)C2OC(=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
- 1036.48
- 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° | -5200.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -6357.35 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 113.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 143.60 | kJ/mol | Joback Calculated Property |
| log10WS | -7.77 | Crippen Calculated Property | |
| logPoct/wat | 4.183 | Crippen Calculated Property | |
| McVol | 523.680 | ml/mol | McGowan Calculated Property |
| Pc | 552.59 | kPa | Joback Calculated Property |
| Inp | [2224.00; 2234.00] |
|
|
| Inp | 2224.00 | NIST | |
| Inp | 2234.00 | NIST | |
| Inp | 2224.00 | NIST | |
| Tboil | 1565.21 | K | Joback Calculated Property |
| Tc | 2459.66 | K | Joback Calculated Property |
| Tfus | 1098.04 | K | Joback Calculated Property |
| Vc | 2.082 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [186.99; 1680.61] | J/mol×K | [1565.21; 2459.66] |
|
| Cp,gas | 1680.61 | J/mol×K | 1565.21 | Joback Calculated Property |
| Cp,gas | 1528.06 | J/mol×K | 1714.29 | Joback Calculated Property |
| Cp,gas | 1333.71 | J/mol×K | 1863.36 | Joback Calculated Property |
| Cp,gas | 1100.01 | J/mol×K | 2012.44 | Joback Calculated Property |
| Cp,gas | 829.37 | J/mol×K | 2161.51 | Joback Calculated Property |
| Cp,gas | 524.22 | J/mol×K | 2310.59 | Joback Calculated Property |
| Cp,gas | 186.99 | J/mol×K | 2459.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl salicylate, Rut, TFA.
Sources
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