![Butanoic acid, heptafluoro-, 4-[2-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]-1-(2,2,3,3,4,4,4-heptafluoro-1-oxobutoxy)ethyl]phenyl ester](/cid/114-375-9/Butanoic-acid-heptafluoro-4-2-2-2-3-3-4-4-4-heptafluoro-1-oxobutyl-amino-1-2-2-3-3-4-4-4-heptafluoro-1-oxobutoxy-ethyl-phenyl-ester.png "Butanoic acid, heptafluoro-, 4-[2-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]-1-(2,2,3,3,4,4,4-heptafluoro-1-oxobutoxy)ethyl]phenyl ester")
- InChI
- InChI=1S/C20H8F21NO5/c21-12(22,15(27,28)18(33,34)35)9(43)42-5-8(47-11(45)14(25,26)17(31,32)20(39,40)41)6-1-3-7(4-2-6)46-10(44)13(23,24)16(29,30)19(36,37)38/h1-4,8H,5H2,(H,42,43)
- InChI Key
- HIUHYYIAZBIILC-UHFFFAOYSA-N
- Formula
- C20H8F21NO5
- SMILES
-
O=C(NCC(OC(=O)C(F)(F)C(F)(F)C(
F)(F)F)c1ccc(OC(=O)C(F)(F)C(F) (F)C(F)(F)F)cc1)C(F)(F)C(F)(F) C(F)(F)F - Molecular Weight1
- 741.25
- CAS
- 55538-87-9
- Other Names
-
- Octopamine, tris-(N,O,O-HFB)-
- (.+/-.)-Octopamine, N,O,O'-tris(heptafluorobutyryl)-
- 4-(2-[(2,2,3,3,4,4,4-Heptafluorobutanoyl)amino]-1-[(2,2,3,3,4,4,4-heptafluorobutanoyl)oxy]ethyl)phenyl 2,2,3,3,4,4,4-heptafluorobutanoate
- 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 | 0.9867 | Relay (1.0) Calculated Property | |
| ΔfG° | -4354.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -5171.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -9.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.791 | Crippen Calculated Property | |
| McVol | 332.500 | ml/mol | McGowan Calculated Property |
| Pc | 854.96 | kPa | Joback Calculated Property |
| Inp | [1570.00; 1570.00] |
|
|
| Inp | 1570.00 | NIST | |
| Inp | 1570.00 | NIST | |
| Tboil | 584.27 | K | Relay (1.0) Calculated Property |
| Tc | 749.50 | K | Relay (1.0) Calculated Property |
| Tfus | 408.42 | K | Relay (1.0) Calculated Property |
| Vc | 1.282 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1108.26; 1158.33] | J/mol×K | [900.44; 1112.16] |
|
| Cp,gas | 1108.26 | J/mol×K | 900.44 | Joback Calculated Property |
| Cp,gas | 1117.48 | J/mol×K | 935.73 | Joback Calculated Property |
| Cp,gas | 1126.05 | J/mol×K | 971.01 | Joback Calculated Property |
| Cp,gas | 1134.19 | J/mol×K | 1006.30 | Joback Calculated Property |
| Cp,gas | 1142.13 | J/mol×K | 1041.59 | Joback Calculated Property |
| Cp,gas | 1150.10 | J/mol×K | 1076.87 | Joback Calculated Property |
| Cp,gas | 1158.33 | J/mol×K | 1112.16 | Joback Calculated Property |
Similar Compounds
Sources
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