Chemical Properties of 17.beta.-Oestradiol, 2-methoxy, TFA

InChI

InChI=1S/C23H24F6O5/c1-21-8-7-12-13(15(21)5-6-18(21)34-20(31)23(27,28)29)4-3-11-9-17(16(32-2)10-14(11)12)33-19(30)22(24,25)26/h9-10,12-13,15,18H,3-8H2,1-2H3/t12-,13?,15-,18-,21-/m0/s1

InChI Key

VEIPLNGOHCVRDA-BYSRFSNKSA-N

Formula

C23H24F6O5

SMILES

COc1cc2c(cc1OC(=O)C(F)(F)F)CCC1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)C(F)(F)F)CC[C@@H]12

Molecular Weight¹

494.43

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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°	44.66	kJ/mol	Joback Calculated Property
log10WS	-6.44		Relay (1.0) Calculated Property
logPoct/wat	5.493		Crippen Calculated Property
McVol	309.960	ml/mol	McGowan Calculated Property
Inp	[2474.00; 2505.00]
Inp	2474.00		NIST
Inp	2505.00		NIST
Inp	2474.00		NIST
Tfus	418.14	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, Ionization energy 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	[1095.57; 1208.45]	J/mol×K	[951.08; 1169.77]
Cp,gas	1095.57	J/mol×K	951.08	Joback Calculated Property
Cp,gas	1114.26	J/mol×K	987.53	Joback Calculated Property
Cp,gas	1132.73	J/mol×K	1023.98	Joback Calculated Property
Cp,gas	1151.18	J/mol×K	1060.43	Joback Calculated Property
Cp,gas	1169.82	J/mol×K	1096.87	Joback Calculated Property
Cp,gas	1188.84	J/mol×K	1133.32	Joback Calculated Property
Cp,gas	1208.45	J/mol×K	1169.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to 17.beta.-Oestradiol, 2-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.
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