Chemical Properties of Ergocalciferol

InChI

InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20?,22?,25-,26?,27?,28?/m0/s1

InChI Key

MECHNRXZTMCUDQ-HXLIECEWSA-N

Formula

C28H44O

SMILES

C=C1CC[C@H](O)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C

Molecular Weight¹

396.66

Other Names

• (+)-Vitamin D2
• (3«beta»,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19)-,22-tetraen-3-ol
• (5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3«beta»-ol
• 9,10,Secoergosta-5,7,10(19),22-tetraen 3«beta»-ol
• 9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3«beta»,5Z,7E,22E)-
• 9,10-Secoergosta-5,7,10(19),22-tetraen-3.betat.-ol
• Buco-D
• Calciferol
• Calciferon 2
• Condacaps
• Condocaps
• Condol
• Crtron
• Crystallina
• Cyclohexanol, 4-methylene-3-((2E)-2-((1R,3aS,7aR)-octahydro-7a-methyl-1-((1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl)-4H-inden-4-ylidene)ethylidene)-, (1S,3Z)-
• D-Arthin
• D-Tracetten
• Daral
• Davitamon D
• Davitin
• De-rat concentrate
• Decaps
• Dee-Osterol
• Dee-Ron
• Dee-Ronal
• Dee-Roual
• Deltalin
• Deratol
• Detalup
• Diactol
• Divit urto
• Doral
• Drisdol
• Ercalciol
• Ergorone
• Ergosterol activated
• Ergosterol, irradiated
• Ertron
• Fortodyl
• Geltabs
• Hi-Deratol
• Infron
• Irradiated ergosta-5,7,22-trien-3«beta»-ol
• Metadee
• Mina D2
• Mulsiferol
• Mykostin
• Novovitamin-D
• Oleovitamin D
• Oleovitamin D2
• Ostelin
• Radiostol
• Radsterin
• Rodine C
• Shock-ferol
• Sterogyl
• Synthetic Vitamin D
• Uvesterol-D
• Vigantol
• Vio-D
• Viostdrol
• Viosterol
• Vitamin D
• Vitamin D2
• Vitavel-D

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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, Log10 of Water solubility in mol/l 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	[476.81; 1317.58]	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			-2.17520e+02
Coefficient B			3.12360e+00
Coefficient C			-2.32720e-03
Coefficient D			7.38700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	476.81	J/mol×K	273.00	Calculated Property
Cp,gas	628.98	J/mol×K	353.78	Calculated Property
Cp,gas	761.01	J/mol×K	434.56	Calculated Property
Cp,gas	875.24	J/mol×K	515.33	Calculated Property
Cp,gas	974.00	J/mol×K	596.11	Calculated Property
Cp,gas	1059.63	J/mol×K	676.89	Calculated Property
Cp,gas	1134.47	J/mol×K	757.67	Calculated Property
Cp,gas	1200.85	J/mol×K	838.44	Calculated Property
Cp,gas	1261.11	J/mol×K	919.22	Calculated Property
Cp,gas	1317.58	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ergocalciferol.

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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