Chemical Properties of Clomiphene (CAS 911-45-5)

InChI

InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25-

InChI Key

GKIRPKYJQBWNGO-QPLCGJKRSA-N

Formula

C26H28ClNO

SMILES

CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1

Molecular Weight¹

405.96

CAS

911-45-5

Other Names

• Clomifene
• Ethanamine, 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethyl-
• Triethylamine, 2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)-
• 2-(4-(2-Chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine
• 2-(p-(«beta»-Chloro-«alpha»-phenylstyryl)phenoxy)-triethylamine
• Cisclomiphene
• Clomiphene B
• 1-(p-(«beta»-Diethylaminoethoxy)-phenyl)-1,2-diphenylchloroethylene
• 2-[p-(2-Chloro-1,2-diphenylvinyl)phenoxy]triethylamine

• 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_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[418.44; 1035.75]	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			-9.40260e+01
Coefficient B			2.26494e+00
Coefficient C			-1.52756e-03
Coefficient D			3.92400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	418.44	J/mol×K	273.00	Calculated Property
Cp,gas	533.45	J/mol×K	353.78	Calculated Property
Cp,gas	633.95	J/mol×K	434.56	Calculated Property
Cp,gas	721.20	J/mol×K	515.33	Calculated Property
Cp,gas	796.43	J/mol×K	596.11	Calculated Property
Cp,gas	860.89	J/mol×K	676.89	Calculated Property
Cp,gas	915.81	J/mol×K	757.67	Calculated Property
Cp,gas	962.43	J/mol×K	838.44	Calculated Property
Cp,gas	1002.00	J/mol×K	919.22	Calculated Property
Cp,gas	1035.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Clomiphene.

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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