- InChI
- InChI=1S/C16H17F6NO5/c1-4-9-10(26-2)7-8(5-6-23-13(24)15(17,18)19)11(27-3)12(9)28-14(25)16(20,21)22/h7H,4-6H2,1-3H3,(H,23,24)
- InChI Key
- BVPRNYOFSCTSPO-UHFFFAOYSA-N
- Formula
- C16H17F6NO5
- SMILES
-
CCc1c(OC)cc(CCNC(=O)C(F)(F)F)c
(OC)c1OC(=O)C(F)(F)F - Molecular Weight1
- 417.30
- 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° | -1488.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1945.43 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 45.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.80 | kJ/mol | Joback Calculated Property |
| log10WS | -4.76 | Crippen Calculated Property | |
| logPoct/wat | 2.955 | Crippen Calculated Property | |
| McVol | 253.890 | ml/mol | McGowan Calculated Property |
| Pc | 1449.04 | kPa | Joback Calculated Property |
| Inp | 2040.00 | NIST | |
| Tboil | 826.41 | K | Joback Calculated Property |
| Tc | 1017.50 | K | Joback Calculated Property |
| Tfus | 574.17 | K | Joback Calculated Property |
| Vc | 1.010 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [777.06; 833.82] | J/mol×K | [826.41; 1017.50] | 
|
| Cp,gas | 777.06 | J/mol×K | 826.41 | Joback Calculated Property |
| Cp,gas | 788.71 | J/mol×K | 858.26 | Joback Calculated Property |
| Cp,gas | 799.45 | J/mol×K | 890.11 | Joback Calculated Property |
| Cp,gas | 809.31 | J/mol×K | 921.96 | Joback Calculated Property |
| Cp,gas | 818.31 | J/mol×K | 953.80 | Joback Calculated Property |
| Cp,gas | 826.47 | J/mol×K | 985.65 | Joback Calculated Property |
| Cp,gas | 833.82 | J/mol×K | 1017.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (HO-), 2TFA.
Sources
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