Chemical Properties of Ethinylestradiol, HFB

InChI

InChI=1S/C28H22F14O4/c1-3-22(46-20(44)24(31,32)26(35,36)28(40,41)42)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-21(18,22)2)45-19(43)23(29,30)25(33,34)27(37,38)39/h1,5,7,12,16-18H,4,6,8-11H2,2H3/t16?,17?,18?,21-,22-/m1/s1

InChI Key

JXDGOQVCSYQGEA-VUTDOMMHSA-N

Formula

C28H22F14O4

SMILES

C#CC1(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2C3CCc4cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc4C3CCC21C

Molecular Weight¹

688.45

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	51.64	kJ/mol	Joback Calculated Property
IE	8.84	eV	Relay (1.0) Calculated Property
log10WS	-10.26		Relay (1.0) Calculated Property
logPoct/wat	8.029		Crippen Calculated Property
McVol	380.100	ml/mol	McGowan Calculated Property
Inp	[2587.00; 2587.00]
Inp	2587.00		NIST
Inp	2587.00		NIST
Tfus	405.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[591.39; 1376.35]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.73910e+02
Coefficient B			4.14672e+00
Coefficient C			-3.98585e-03
Coefficient D			1.48939e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	591.39	J/mol×K	273.00	Calculated Property
Cp,gas	760.19	J/mol×K	353.78	Calculated Property
Cp,gas	897.61	J/mol×K	434.56	Calculated Property
Cp,gas	1008.35	J/mol×K	515.33	Calculated Property
Cp,gas	1097.12	J/mol×K	596.11	Calculated Property
Cp,gas	1168.64	J/mol×K	676.89	Calculated Property
Cp,gas	1227.61	J/mol×K	757.67	Calculated Property
Cp,gas	1278.75	J/mol×K	838.44	Calculated Property
Cp,gas	1326.76	J/mol×K	919.22	Calculated Property
Cp,gas	1376.35	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethinylestradiol, HFB.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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