Chemical Properties of 24R,25-Dihydroxycholecalciferol, methylboronate, 3-TBDMS, # 1

InChI

InChI=1S/C34H59BO3Si/c1-24-14-18-28(37-39(10,11)32(3,4)5)23-27(24)17-16-26-13-12-22-34(8)29(19-20-30(26)34)25(2)15-21-31-33(6,7)38-35(9)36-31/h16-17,25,28-31H,1,12-15,18-23H2,2-11H3/b26-16+,27-17-/t25?,28-,29+,30?,31+,34+/m1/s1

InChI Key

WHTZOZCCVNIKJO-RKTWTOSESA-N

Formula

C34H59BO3Si

SMILES

C=C1CCC(O[Si](C)(C)C(C)(C)C)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCC1OB(C)OC1(C)C

Molecular Weight¹

554.73

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7606		Relay (... Calculated Property
ΔfG°	59.54	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-986.03	kJ/mol	Relay (... Calculated Property
ΔvapH°	121.48	kJ/mol	Relay (... Calculated Property
IE	8.22	eV	Relay (... Calculated Property
log10WS	-6.93		Relay (... Calculated Property
logPoct/wat	9.914		Crippen Calculated Property
Pc	-136.24	kPa	Relay (... Calculated Property ⚠️
Inp	[3378.00; 3378.00]
Inp	3378.00		NIST
Inp	3378.00		NIST
Tboil	740.84	K	Relay (... Calculated Property
Tc	984.83	K	Relay (... Calculated Property
Tfus	377.69	K	Relay (... Calculated Property
Vc	1.790	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 24R,25-Dihydroxycholecalciferol, methylboronate, 3-TBDMS, # 1.

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
• NIST Webbook

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