Chemical Properties of Brassicasterol, TMS

InChI

InChI=1S/C31H54OSi/c1-21(2)22(3)10-11-23(4)27-14-15-28-26-13-12-24-20-25(32-33(7,8)9)16-18-30(24,5)29(26)17-19-31(27,28)6/h10-12,21-23,25-29H,13-20H2,1-9H3/b11-10+/t22-,23-,25+,26+,27-,28?,29+,30+,31-/m0/s1

InChI Key

OUZPLOOSCBQQGW-ITLMFHBGSA-N

Formula

C31H54OSi

SMILES

CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C

Molecular Weight¹

470.85

• 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	0.5728		Relay (... Calculated Property
ΔfG°	274.31	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-580.82	kJ/mol	Relay (... Calculated Property
ΔvapH°	120.03	kJ/mol	Relay (... Calculated Property
IE	8.33	eV	Relay (... Calculated Property
log10WS	-8.06		Relay (... Calculated Property
logPoct/wat	9.270		Crippen Calculated Property
Pc	-22.65	kPa	Relay (... Calculated Property ⚠️
Inp	[3185.00; 3185.00]
Inp	3185.00		NIST
Inp	3185.00		NIST
Tboil	684.79	K	Relay (... Calculated Property
Tc	934.98	K	Relay (... Calculated Property
Tfus	406.69	K	Relay (... Calculated Property
Vc	1.526	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Brassicasterol, TMS.

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

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.