Chemical Properties of Estra-1,3,5(10)-trien-17-one, 1-methyl-3,6,7-tris[(trifluoroacetyl)oxy]-, (6«alpha»,7«alpha»)- (CAS 56588-13-7)

Estra-1,3,5(10)-trien-17-one, 1-methyl-3,6,7-tris[(trifluoroacetyl)oxy]-, (6«alpha»,7«alpha»)-

InChI
InChI=1S/C25H21F9O7/c1-9-7-10(39-19(36)23(26,27)28)8-12-15(9)11-5-6-22(2)13(3-4-14(22)35)16(11)18(41-21(38)25(32,33)34)17(12)40-20(37)24(29,30)31/h7-8,11,13,16-18H,3-6H2,1-2H3/t11-,13+,16-,17-,18+,22+/m0/s1
InChI Key
IXDHLXAZUNPBDV-HTUBNKTISA-N
Formula
C25H21F9O7
SMILES
Cc1cc(OC(=O)C(F)(F)F)cc2c1C1CCC3(C)C(=O)CCC3C1C(OC(=O)C(F)(F)F)C2OC(=O)C(F)(F)F
Molecular Weight1
604.42
CAS
56588-13-7
Other Names
  • 1-Methyl-6«alpha»,7«alpha»-dihydroxyestrone, TFA
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Physical Properties

Property Value Unit Source
ΔfusH° 58.59 kJ/mol Joback Calculated Property
logPoct/wat 5.576 Crippen Calculated Property
McVol 346.590 ml/mol McGowan Calculated Property
Inp [2520.00; 2520.00]   Show Hide
Inp 2520.00 NIST
Inp 2520.00 NIST

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Correlations

Property Value Unit Temperature (K) Source
Cp,gas [533.77; 1243.03] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-1.09930e+02
Coefficient B2.91824e+00
Coefficient C-2.23568e-03
Coefficient D6.70400e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 533.77 J/mol×K 273.00 Calculated Property
Cp,gas 672.35 J/mol×K 353.78 Calculated Property
Cp,gas 791.04 J/mol×K 434.56 Calculated Property
Cp,gas 891.96 J/mol×K 515.33 Calculated Property
Cp,gas 977.23 J/mol×K 596.11 Calculated Property
Cp,gas 1048.97 J/mol×K 676.89 Calculated Property
Cp,gas 1109.30 J/mol×K 757.67 Calculated Property
Cp,gas 1160.34 J/mol×K 838.44 Calculated Property
Cp,gas 1204.21 J/mol×K 919.22 Calculated Property
Cp,gas 1243.03 J/mol×K 1000.00 Calculated Property

Similar Compounds

DIHYDROERGOTAMINE. Nalmefene. acetylepibaptifoline. ERGOTAMINE. Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-. Strychnine. Guanosine, N-trimethylsilyl-, 2',3',5'-tris(trimethylsilyl) ether. Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate (ester), (5«alpha»,6«alpha»)-. Hydromorphone, tert-butyldimethylsilyl ether. Ergocristine. Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form). [2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-. Nicocodine. 3-O,6-O,N-Triacetylnormorphine. Thebaine.

Find more compounds similar to Estra-1,3,5(10)-trien-17-one, 1-methyl-3,6,7-tris[(trifluoroacetyl)oxy]-, (6«alpha»,7«alpha»)-.

Sources

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