Chemical Properties of 17 «alpha» Dihydroequilenin (CAS 6639-99-2)

InChI

InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16?,17-,18?/m0/s1

InChI Key

RYWZPRVUQHMJFF-ADKAHSJRSA-N

Formula

C18H20O2

SMILES

CC12CCc3c(ccc4cc(O)ccc34)C1CCC2O

Molecular Weight¹

268.35

CAS

6639-99-2

Other Names

• estra-1,3,5,7,9-pentaene-3,17«alpha»-diol

• 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°	31.47	kJ/mol	Joback Calculated Property
IE	7.79	eV	Relay (1.0) Calculated Property
log10WS	-4.00		Relay (1.0) Calculated Property
logPoct/wat	3.736		Crippen Calculated Property
McVol	211.280	ml/mol	McGowan Calculated Property
Inp	[2854.30; 2887.30]
Inp	2854.30		NIST
Inp	2887.30		NIST
Inp	2873.90		NIST
Inp	2854.30		NIST
Tfus	487.57	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	[682.77; 797.85]	J/mol×K	[853.18; 1092.41]
Cp,gas	682.77	J/mol×K	853.18	Joback Calculated Property
Cp,gas	700.04	J/mol×K	893.05	Joback Calculated Property
Cp,gas	717.64	J/mol×K	932.92	Joback Calculated Property
Cp,gas	735.91	J/mol×K	972.79	Joback Calculated Property
Cp,gas	755.15	J/mol×K	1012.66	Joback Calculated Property
Cp,gas	775.69	J/mol×K	1052.54	Joback Calculated Property
Cp,gas	797.85	J/mol×K	1092.41	Joback Calculated Property

Similar Compounds

Find more compounds similar to 17 «alpha» Dihydroequilenin.

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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