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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[469.91; 1296.03]	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			-2.00747e+02
Coefficient B			3.00268e+00
Coefficient C			-2.18580e-03
Coefficient D			6.79900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	469.91	J/mol×K	273.00	Calculated Property
Cp,gas	618.07	J/mol×K	353.78	Calculated Property
Cp,gas	747.11	J/mol×K	434.56	Calculated Property
Cp,gas	859.20	J/mol×K	515.33	Calculated Property
Cp,gas	956.48	J/mol×K	596.11	Calculated Property
Cp,gas	1041.11	J/mol×K	676.89	Calculated Property
Cp,gas	1115.23	J/mol×K	757.67	Calculated Property
Cp,gas	1180.98	J/mol×K	838.44	Calculated Property
Cp,gas	1240.54	J/mol×K	919.22	Calculated Property
Cp,gas	1296.03	J/mol×K	1000.00	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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