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»)-

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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
ω 0.8457 Relay (... Calculated Property
ΔfG° -2196.55 kJ/mol Joback Calculated Property
ΔfH°gas -2969.12 kJ/mol Relay (... Calculated Property
ΔfusH° 53.85 kJ/mol Joback Calculated Property
ΔvapH° 127.23 kJ/mol Relay (... Calculated Property
IE 8.99 eV Relay (... Calculated Property
log10WS -7.15 Relay (... Calculated Property
logPoct/wat 5.576 Crippen Calculated Property
McVol 346.590 ml/mol McGowan Calculated Property
Pc 1026.63 kPa Joback Calculated Property
Inp 2520.00 NIST
Tboil 674.34 K Relay (... Calculated Property
Tc 938.20 K Relay (... Calculated Property
Tfus 421.75 K Relay (... Calculated Property
Vc 1.271 m3/kmol Relay (... Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [1294.07; 1427.46] J/mol×K [1108.44; 1359.36] Show Hide
Cp,gas 1294.07 J/mol×K 1108.44 Joback Calculated Property
Cp,gas 1314.36 J/mol×K 1150.26 Joback Calculated Property
Cp,gas 1335.05 J/mol×K 1192.08 Joback Calculated Property
Cp,gas 1356.41 J/mol×K 1233.90 Joback Calculated Property
Cp,gas 1378.75 J/mol×K 1275.72 Joback Calculated Property
Cp,gas 1402.34 J/mol×K 1317.54 Joback Calculated Property
Cp,gas 1427.46 J/mol×K 1359.36 Joback Calculated Property

Similar Compounds

Nalmefene. Strychnine. 3-O,6-O,N-Triacetylnormorphine. Benzylmorphine. Nicocodine. Buprenorphine. Dihydroergokryptine. Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-. [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»)-. Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester). Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form). Deserpidine. Paclitaxel. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-. Ergotamine.

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»)-.

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