Chemical Properties of 2-hydroxy-3-butenyl glucosinolate, TMS

InChI

InChI=1S/C29H67NO7SSi6/c1-20-23(33-40(5,6)7)21-25(30-37-44(17,18)19)38-29-28(36-43(14,15)16)27(35-42(11,12)13)26(34-41(8,9)10)24(32-29)22-31-39(2,3)4/h20,23-24,26-29H,1,21-22H2,2-19H3

InChI Key

LDECHQMANAQQFL-UHFFFAOYSA-N

Formula

C29H67NO7SSi6

SMILES

C=CC(CC(=NO[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C

Molecular Weight¹

742.42

Other Names

• Glucosinolate, 2-hydroxy-3-butenyl, TMS

• 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	0.9433		Relay (... Calculated Property
ΔfG°	-311.97	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1746.90	kJ/mol	Relay (... Calculated Property
ΔvapH°	90.38	kJ/mol	Relay (... Calculated Property
IE	8.42	eV	Relay (... Calculated Property
log10WS	-4.74		Relay (... Calculated Property
logPoct/wat	8.917		Crippen Calculated Property
Pc	-958.46	kPa	Relay (... Calculated Property ⚠️
Inp	[2528.00; 2528.00]
Inp	2528.00		NIST
Inp	2528.00		NIST
Tboil	721.52	K	Relay (... Calculated Property
Tc	856.81	K	Relay (... Calculated Property
Tfus	302.26	K	Relay (... Calculated Property
Vc	2.343	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 2-hydroxy-3-butenyl glucosinolate, 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

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