Chemical Properties of Oestrone, 6-dehydro, TFA

InChI

InChI=1S/C20H19F3O3/c1-19-9-8-14-13-5-3-12(26-18(25)20(21,22)23)10-11(13)2-4-15(14)16(19)6-7-17(19)24/h2-5,10,14-16H,6-9H2,1H3/t14-,15-,16+,19+/m0/s1

InChI Key

YJARQWPASKZKEO-YIOZNXECSA-N

Formula

C20H19F3O3

SMILES

CC12CCC3c4ccc(OC(=O)C(F)(F)F)cc4C=CC3C1CCC2=O

Molecular Weight¹

364.36

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.5841		Relay (... Calculated Property
ΔfG°	-552.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-1005.62	kJ/mol	Relay (... Calculated Property
ΔfusH°	31.14	kJ/mol	Joback Calculated Property
ΔvapH°	102.26	kJ/mol	Relay (... Calculated Property
IE	8.11	eV	Relay (... Calculated Property
log10WS	-5.34		Relay (... Calculated Property
logPoct/wat	4.660		Crippen Calculated Property
McVol	246.340	ml/mol	McGowan Calculated Property
Pc	1759.49	kPa	Joback Calculated Property
Inp	[2323.00; 2417.00]
Inp	2323.00		NIST
Inp	2417.00		NIST
Inp	2323.00		NIST
Tboil	650.17	K	Relay (... Calculated Property
Tc	901.49	K	Relay (... Calculated Property
Tfus	425.15	K	Relay (... Calculated Property
Vc	0.872	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[815.65; 923.04]	J/mol×K	[855.82; 1091.29]
Cp,gas	815.65	J/mol×K	855.82	Joback Calculated Property
Cp,gas	834.01	J/mol×K	895.07	Joback Calculated Property
Cp,gas	851.88	J/mol×K	934.31	Joback Calculated Property
Cp,gas	869.50	J/mol×K	973.56	Joback Calculated Property
Cp,gas	887.07	J/mol×K	1012.80	Joback Calculated Property
Cp,gas	904.84	J/mol×K	1052.05	Joback Calculated Property
Cp,gas	923.04	J/mol×K	1091.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to Oestrone, 6-dehydro, TFA.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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