Chemical Properties of 17.beta.-Oestradiol, 3-methoxy, TFA

InChI

InChI=1S/C21H25F3O3/c1-20-10-9-15-14-6-4-13(26-2)11-12(14)3-5-16(15)17(20)7-8-18(20)27-19(25)21(22,23)24/h4,6,11,15-18H,3,5,7-10H2,1-2H3/t15-,16?,17+,18+,20+/m1/s1

InChI Key

RBZLYLXZTKIMFG-AUFNPSFISA-N

Formula

C21H25F3O3

SMILES

COc1ccc2c(c1)CCC1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)C(F)(F)F)CC[C@@H]12

Molecular Weight¹

382.42

• 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°	35.26	kJ/mol	Joback Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-5.66		Relay (1.0) Calculated Property
logPoct/wat	5.025		Crippen Calculated Property
McVol	269.030	ml/mol	McGowan Calculated Property
Inp	[2390.00; 2422.00]
Inp	2390.00		NIST
Inp	2422.00		NIST
Tfus	383.24	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	[901.66; 1015.06]	J/mol×K	[829.47; 1049.30]
Cp,gas	901.66	J/mol×K	829.47	Joback Calculated Property
Cp,gas	921.65	J/mol×K	866.11	Joback Calculated Property
Cp,gas	940.94	J/mol×K	902.75	Joback Calculated Property
Cp,gas	959.74	J/mol×K	939.39	Joback Calculated Property
Cp,gas	978.22	J/mol×K	976.02	Joback Calculated Property
Cp,gas	996.60	J/mol×K	1012.66	Joback Calculated Property
Cp,gas	1015.06	J/mol×K	1049.30	Joback Calculated Property

Similar Compounds

Find more compounds similar to 17.beta.-Oestradiol, 3-methoxy, TFA.

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.