Chemical Properties of 24R,25-Dihydroxycholecalciferol, butylboronate, 3-TBDMS, # 2

InChI

InChI=1S/C37H65BO3Si/c1-12-13-25-38-39-34(36(7,8)41-38)23-17-28(3)32-21-22-33-29(15-14-24-37(32,33)9)18-19-30-26-31(20-16-27(30)2)40-42(10,11)35(4,5)6/h18-19,28,31-34H,2,12-17,20-26H2,1,3-11H3/b29-18+,30-19-/t28?,31-,32+,33?,34+,37+/m1/s1

InChI Key

YYAMBCYDCSYASL-KVXRBUDUSA-N

Formula

C37H65BO3Si

SMILES

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

Molecular Weight¹

596.81

• 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	0.8569		Relay (... Calculated Property
ΔfG°	75.90	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1039.45	kJ/mol	Relay (... Calculated Property
ΔvapH°	127.23	kJ/mol	Relay (... Calculated Property
IE	8.01	eV	Relay (... Calculated Property
log10WS	-7.65		Relay (... Calculated Property
logPoct/wat	11.085		Crippen Calculated Property
Pc	-400.51	kPa	Relay (... Calculated Property ⚠️
Inp	[3845.00; 3845.00]
Inp	3845.00		NIST
Inp	3845.00		NIST
Tboil	764.42	K	Relay (... Calculated Property
Tc	1006.65	K	Relay (... Calculated Property
Tfus	373.73	K	Relay (... Calculated Property
Vc	1.943	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 24R,25-Dihydroxycholecalciferol, butylboronate, 3-TBDMS, # 2.

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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