- InChI
- InChI=1S/C33H30F18O16/c1-12(2)5-4-6-13(3)7-8-58-19-17(65-24(55)31(43,44)45)16(64-23(54)30(40,41)42)15(63-22(53)29(37,38)39)14(62-19)9-59-20-18(66-25(56)32(46,47)48)27(10-60-20,67-26(57)33(49,50)51)11-61-21(52)28(34,35)36/h5,7,14-20H,4,6,8-11H2,1-3H3/b13-7-/t14-,15-,16+,17-,18+,19-,20-,27?/m0/s1
- InChI Key
- JDKOMIBOSXQNFU-NVRVFREMSA-N
- Formula
- C33H30F18O16
- SMILES
-
CC(C)=CCCC(C)=CCOC1OC(COC2OCC(
COC(=O)C(F)(F)F)(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
- 1024.55
- 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° | -4895.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -6081.31 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 110.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 133.10 | kJ/mol | Joback Calculated Property |
| log10WS | -8.52 | Crippen Calculated Property | |
| logPoct/wat | 5.640 | Crippen Calculated Property | |
| McVol | 545.490 | ml/mol | McGowan Calculated Property |
| Pc | 491.20 | kPa | Joback Calculated Property |
| Inp | 2213.00 | NIST | |
| Tboil | 1493.53 | K | Joback Calculated Property |
| Tc | 2347.96 | K | Joback Calculated Property |
| Tfus | 996.03 | K | Joback Calculated Property |
| Vc | 2.192 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [2158.48; 3288.04] | J/mol×K | [1493.53; 2347.96] | 
|
| Cp,gas | 2158.48 | J/mol×K | 1493.53 | Joback Calculated Property |
| Cp,gas | 2237.82 | J/mol×K | 1635.94 | Joback Calculated Property |
| Cp,gas | 2345.02 | J/mol×K | 1778.34 | Joback Calculated Property |
| Cp,gas | 2491.85 | J/mol×K | 1920.75 | Joback Calculated Property |
| Cp,gas | 2690.12 | J/mol×K | 2063.15 | Joback Calculated Property |
| Cp,gas | 2951.59 | J/mol×K | 2205.56 | Joback Calculated Property |
| Cp,gas | 3288.04 | J/mol×K | 2347.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to neryl 6- O-(«beta»-D-apiofuranosyl)-«beta»-D-glucopyranoside, TFA.
Sources
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