- InChI
- InChI=1S/C12H13F3INO3/c1-19-9-6-8(16)10(20-2)5-7(9)3-4-17-11(18)12(13,14)15/h5-6H,3-4H2,1-2H3,(H,17,18)
- InChI Key
- ANNXCJDPSSBHSR-UHFFFAOYSA-N
- Formula
- C12H13F3INO3
- SMILES
-
COc1cc(CCNC(=O)C(F)(F)F)c(OC)c
c1I - Molecular Weight1
- 403.14
- 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° | -639.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -932.65 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.20 | kJ/mol | Joback Calculated Property |
| log10WS | -4.13 | Crippen Calculated Property | |
| logPoct/wat | 2.529 | Crippen Calculated Property | |
| McVol | 210.600 | ml/mol | McGowan Calculated Property |
| Pc | 2104.20 | kPa | Joback Calculated Property |
| Inp | 2100.00 | NIST | |
| Tboil | 752.18 | K | Joback Calculated Property |
| Tc | 965.84 | K | Joback Calculated Property |
| Tfus | 498.28 | K | Joback Calculated Property |
| Vc | 0.807 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [543.77; 599.13] | J/mol×K | [752.18; 965.84] | 
|
| Cp,gas | 543.77 | J/mol×K | 752.18 | Joback Calculated Property |
| Cp,gas | 554.98 | J/mol×K | 787.79 | Joback Calculated Property |
| Cp,gas | 565.35 | J/mol×K | 823.40 | Joback Calculated Property |
| Cp,gas | 574.93 | J/mol×K | 859.01 | Joback Calculated Property |
| Cp,gas | 583.73 | J/mol×K | 894.62 | Joback Calculated Property |
| Cp,gas | 591.79 | J/mol×K | 930.23 | Joback Calculated Property |
| Cp,gas | 599.13 | J/mol×K | 965.84 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-iodo-2,5-dimethoxy-«beta»-phenethylamine, TFA.
Sources
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