Chemical Properties of Cholecalciferol (CAS 67-97-0)

InChI

InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21?,24-,25?,26?,27?/m1/s1

InChI Key

QYSXJUFSXHHAJI-SMGPGMQOSA-N

Formula

C27H44O

SMILES

C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C

Molecular Weight¹

384.64

CAS

67-97-0

Other Names

• (3S,5Z,7E)-9,10-secocholesta-5,7,10-trien-3-ol
• (3«beta»,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol
• (S,Z)-3-(2-((1R,3aS,7aR,E)-7a-methyl-1-((R)-6-methylheptan-2-yl)octahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexan-1-ol
• 7-Dehydrocholesterol, activated
• 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3«beta»,5Z,7E)-
• 9,10-Secocholesta-5,7,10(19)-trien-3«beta»-ol
• Arachitol
• CC
• Calciol
• Cholecalciferol, D3
• Colecalciferol
• Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3Z)-
• D3-Vigantol
• Delsterol
• Deparal
• Duphafral D3 1000
• Ebivit
• Micro-dee
• NSC 375571
• Oleovitamin D3
• Provitina
• Quintox
• Ricketon
• Trivitan
• VidDe-3-hydrosol
• Vigantol
• Vigorsan
• Vitinc Dan-Dee-3
• vitamin D3

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1270.64; 1418.68]	J/mol×K	[962.51; 1183.90]
Cp,gas	1270.64	J/mol×K	962.51	Joback Calculated Property
Cp,gas	1295.64	J/mol×K	999.41	Joback Calculated Property
Cp,gas	1320.23	J/mol×K	1036.31	Joback Calculated Property
Cp,gas	1344.62	J/mol×K	1073.21	Joback Calculated Property
Cp,gas	1369.02	J/mol×K	1110.10	Joback Calculated Property
Cp,gas	1393.64	J/mol×K	1147.00	Joback Calculated Property
Cp,gas	1418.68	J/mol×K	1183.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cholecalciferol.

Mixtures

• Cholecalciferol + Methyl Alcohol
• Cholecalciferol + Ethanol
• Acetonitrile + Cholecalciferol
• Cholecalciferol + Acetone
• Cholecalciferol + Ethyl Acetate
• 1-Propanol + Cholecalciferol

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
• Solubility of Vitamin D3 in Six Organic Solvents at Temperatures from (248.2 to 273.2) K
• 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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