- InChI
- InChI=1S/C16H12F9NO6/c1-26(11(27)14(17,18)19)6-10(32-13(29)16(23,24)25)7-3-4-8(9(5-7)30-2)31-12(28)15(20,21)22/h3-5,10H,6H2,1-2H3
- InChI Key
- AIKLVQAXEMSHQZ-UHFFFAOYSA-N
- Formula
- C16H12F9NO6
- SMILES
-
COc1cc(C(CN(C)C(=O)C(F)(F)F)OC
(=O)C(F)(F)F)ccc1OC(=O)C(F)(F) F - Molecular Weight1
- 485.26
- Other Names
-
- Metanephrine, TFA
- 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° | -2161.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2623.37 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.69 | kJ/mol | Joback Calculated Property |
| log10WS | -4.46 | Crippen Calculated Property | |
| logPoct/wat | 3.330 | Crippen Calculated Property | |
| McVol | 260.770 | ml/mol | McGowan Calculated Property |
| Pc | 1416.50 | kPa | Joback Calculated Property |
| Inp | [1615.00; 1652.00] |
|
|
| Inp | 1652.00 | NIST | |
| Inp | 1615.00 | NIST | |
| Inp | 1652.00 | NIST | |
| Tboil | 826.73 | K | Joback Calculated Property |
| Tc | 1015.28 | K | Joback Calculated Property |
| Tfus | 568.06 | K | Joback Calculated Property |
| Vc | 1.036 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [803.60; 852.29] | J/mol×K | [826.73; 1015.28] |
|
| Cp,gas | 803.60 | J/mol×K | 826.73 | Joback Calculated Property |
| Cp,gas | 813.76 | J/mol×K | 858.16 | Joback Calculated Property |
| Cp,gas | 823.04 | J/mol×K | 889.58 | Joback Calculated Property |
| Cp,gas | 831.48 | J/mol×K | 921.01 | Joback Calculated Property |
| Cp,gas | 839.14 | J/mol×K | 952.43 | Joback Calculated Property |
| Cp,gas | 846.06 | J/mol×K | 983.86 | Joback Calculated Property |
| Cp,gas | 852.29 | J/mol×K | 1015.28 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to DL-Metanephrine, N,O,O'-tris(trifluoroacetyl)-.
Sources
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