Chemical Properties of Estradiol, HFB

InChI

InChI=1S/C26H22F14O4/c1-20-9-8-14-13-5-3-12(43-18(41)21(27,28)23(31,32)25(35,36)37)10-11(13)2-4-15(14)16(20)6-7-17(20)44-19(42)22(29,30)24(33,34)26(38,39)40/h3,5,10,14-17H,2,4,6-9H2,1H3/t14?,15?,16?,17-,20+/m0/s1

InChI Key

NPCTWMQURTYGTA-HSQSFXGFSA-N

Formula

C26H22F14O4

SMILES

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

Molecular Weight¹

664.43

• 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°	-2779.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-3473.38	kJ/mol	Joback Calculated Property
ΔfusH°	46.62	kJ/mol	Joback Calculated Property
ΔvapH°	74.48	kJ/mol	Joback Calculated Property
log10WS	-9.73		Crippen Calculated Property
logPoct/wat	8.026		Crippen Calculated Property
McVol	360.520	ml/mol	McGowan Calculated Property
Pc	855.96	kPa	Joback Calculated Property
Inp	[2466.00; 2466.00]
Inp	2466.00		NIST
Inp	2466.00		NIST
Tboil	973.56	K	Joback Calculated Property
Tc	1192.35	K	Joback Calculated Property
Tfus	663.54	K	Joback Calculated Property
Vc	1.468	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1308.23; 1438.37]	J/mol×K	[973.56; 1192.35]
Cp,gas	1308.23	J/mol×K	973.56	Joback Calculated Property
Cp,gas	1327.73	J/mol×K	1010.02	Joback Calculated Property
Cp,gas	1347.67	J/mol×K	1046.49	Joback Calculated Property
Cp,gas	1368.37	J/mol×K	1082.95	Joback Calculated Property
Cp,gas	1390.17	J/mol×K	1119.42	Joback Calculated Property
Cp,gas	1413.39	J/mol×K	1155.88	Joback Calculated Property
Cp,gas	1438.37	J/mol×K	1192.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to Estradiol, HFB.

Sources

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

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