Chemical Properties of Estra-1,3,5(10)-triene-3,17-diol (17«beta»)-, bis(trifluoroacetate) (CAS 1549-15-1)

InChI

InChI=1S/C22H22F6O4/c1-20-9-8-14-13-5-3-12(31-18(29)21(23,24)25)10-11(13)2-4-15(14)16(20)6-7-17(20)32-19(30)22(26,27)28/h3,5,10,14-17H,2,4,6-9H2,1H3/t14-,15-,16+,17+,20+/m0/s1

InChI Key

GBPADILCVOCPSX-GXAQHZSOSA-N

Formula

C22H22F6O4

SMILES

CC12CCC3c4ccc(OC(=O)C(F)(F)F)cc4CCC3C1CCC2OC(=O)C(F)(F)F

Molecular Weight¹

464.40

CAS

1549-15-1

Other Names

• Estradiol, bis(trifluoroacetate)
• «beta»-Estradiol, bis(trifluoroacetate)
• 17-[(2,2,2-Trifluoroacetyl)oxy]estra-1,3,5(10)-trien-3-yl trifluoroacetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-1266.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-1786.94	kJ/mol	Joback Calculated Property
ΔfusH°	41.27	kJ/mol	Joback Calculated Property
ΔvapH°	77.30	kJ/mol	Joback Calculated Property
log10WS	-6.80		Crippen Calculated Property
logPoct/wat	5.484		Crippen Calculated Property
McVol	290.000	ml/mol	McGowan Calculated Property
Pc	1322.31	kPa	Joback Calculated Property
Inp	[2286.00; 2354.50]
Inp	2354.50		NIST
Inp	2286.00		NIST
Inp	2327.00		NIST
Tboil	900.80	K	Joback Calculated Property
Tc	1116.03	K	Joback Calculated Property
Tfus	604.06	K	Joback Calculated Property
Vc	1.145	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1004.36; 1112.01]	J/mol×K	[900.80; 1116.03]
Cp,gas	1004.36	J/mol×K	900.80	Joback Calculated Property
Cp,gas	1022.36	J/mol×K	936.67	Joback Calculated Property
Cp,gas	1040.07	J/mol×K	972.54	Joback Calculated Property
Cp,gas	1057.67	J/mol×K	1008.42	Joback Calculated Property
Cp,gas	1075.39	J/mol×K	1044.29	Joback Calculated Property
Cp,gas	1093.44	J/mol×K	1080.16	Joback Calculated Property
Cp,gas	1112.01	J/mol×K	1116.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to Estra-1,3,5(10)-triene-3,17-diol (17«beta»)-, bis(trifluoroacetate).

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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