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_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°	41.27	kJ/mol	Joback Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
log10WS	-6.75		Relay (1.0) Calculated Property
logPoct/wat	5.484		Crippen Calculated Property
McVol	290.000	ml/mol	McGowan Calculated Property
Inp	[2286.00; 2354.50]
Inp	2354.50		NIST
Inp	2286.00		NIST
Inp	2327.00		NIST
Tfus	390.01	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.

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

• 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.
These property values are available through the Cheméo API. A free account gives you an access key.