- InChI
- InChI=1S/C15H14F7NO3/c1-8(5-9-3-4-10-11(6-9)26-7-25-10)23(2)12(24)13(16,17)14(18,19)15(20,21)22/h3-4,6,8H,5,7H2,1-2H3
- InChI Key
- ZGHICVNRTPSTFX-UHFFFAOYSA-N
- Formula
- C15H14F7NO3
- SMILES
-
CC(Cc1ccc2c(c1)OCO2)N(C)C(=O)C
(F)(F)C(F)(F)C(F)(F)F - Molecular Weight1
- 389.27
- CAS
- 156572-21-3
- Other Names
-
- MDMA, HFB
- 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).
- 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° | -1310.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1759.55 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 41.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.62 | kJ/mol | Joback Calculated Property |
| log10WS | -4.74 | Crippen Calculated Property | |
| logPoct/wat | 3.638 | Crippen Calculated Property | |
| McVol | 223.270 | ml/mol | McGowan Calculated Property |
| Pc | 1734.67 | kPa | Joback Calculated Property |
| Tboil | 695.62 | K | Joback Calculated Property |
| Tc | 882.57 | K | Joback Calculated Property |
| Tfus | 464.38 | K | Joback Calculated Property |
| Vc | 0.878 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [667.89; 732.02] | J/mol×K | [695.62; 882.57] | 
|
| Cp,gas | 667.89 | J/mol×K | 695.62 | Joback Calculated Property |
| Cp,gas | 680.66 | J/mol×K | 726.78 | Joback Calculated Property |
| Cp,gas | 692.47 | J/mol×K | 757.94 | Joback Calculated Property |
| Cp,gas | 703.41 | J/mol×K | 789.09 | Joback Calculated Property |
| Cp,gas | 713.59 | J/mol×K | 820.25 | Joback Calculated Property |
| Cp,gas | 723.09 | J/mol×K | 851.41 | Joback Calculated Property |
| Cp,gas | 732.02 | J/mol×K | 882.57 | Joback Calculated Property |
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