- InChI
- InChI=1S/C34H32F18O16/c1-11(2)6-5-7-12(3)8-9-59-21-20(68-28(58)34(50,51)52)18(66-26(56)32(44,45)46)16(64-24(54)30(38,39)40)14(62-21)10-60-22-19(67-27(57)33(47,48)49)17(65-25(55)31(41,42)43)15(13(4)61-22)63-23(53)29(35,36)37/h6,8,13-22H,5,7,9-10H2,1-4H3/b12-8+/t13-,14?,15-,16+,17+,18-,19+,20-,21+,22+/m1/s1
- InChI Key
- KRKOLWZUQOBRQW-LKVZFRRBSA-N
- Formula
- C34H32F18O16
- SMILES
-
CC(C)=CCCC(C)=CCOC1OC(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
- 1038.58
- Other Names
-
- Geraniol, Rut, 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 | 1.2210 | Relay (1.0) Calculated Property | |
| ΔfG° | -4909.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -6369.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 119.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 162.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.90 | eV | Relay (1.0) Calculated Property |
| log10WS | -9.54 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.027 | Crippen Calculated Property | |
| McVol | 559.580 | ml/mol | McGowan Calculated Property |
| Pc | 453.85 | kPa | Joback Calculated Property |
| Inp | [2205.00; 2219.00] |
|
|
| Inp | 2205.00 | NIST | |
| Inp | 2205.00 | NIST | |
| Inp | 2219.00 | NIST | |
| Inp | 2205.00 | NIST | |
| Tboil | 729.51 | K | Relay (1.0) Calculated Property |
| Tc | 860.27 | K | Relay (1.0) Calculated Property |
| Tfus | 385.54 | K | Relay (1.0) Calculated Property |
| Vc | 2.064 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1351.23; 1996.83] | J/mol×K | [1511.10; 2434.03] |
|
| Cp,gas | 1996.83 | J/mol×K | 1511.10 | Joback Calculated Property |
| Cp,gas | 1923.46 | J/mol×K | 1664.92 | Joback Calculated Property |
| Cp,gas | 1827.45 | J/mol×K | 1818.74 | Joback Calculated Property |
| Cp,gas | 1715.50 | J/mol×K | 1972.56 | Joback Calculated Property |
| Cp,gas | 1594.34 | J/mol×K | 2126.38 | Joback Calculated Property |
| Cp,gas | 1470.68 | J/mol×K | 2280.21 | Joback Calculated Property |
| Cp,gas | 1351.23 | J/mol×K | 2434.03 | Joback Calculated Property |
Similar Compounds
Sources
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