Chemical Properties of Glucosinolate, 4-pentenyl, TMS

InChI

InChI=1S/C27H61NO6SSi5/c1-17-18-19-20-23(28-34-40(14,15)16)35-27-26(33-39(11,12)13)25(32-38(8,9)10)24(31-37(5,6)7)22(30-27)21-29-36(2,3)4/h17,22,24-27H,1,18-21H2,2-16H3

InChI Key

SRWUAGXHILMRIM-UHFFFAOYSA-N

Formula

C27H61NO6SSi5

SMILES

C=CCCCC(=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

Molecular Weight¹

668.27

Other Names

• 4-pentenyl glucosinolate, 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.
• 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	0.9173		Relay (1.0) Calculated Property
ΔfG°	-224.26	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1487.51	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	89.74	kJ/mol	Relay (1.0) Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-5.29		Relay (1.0) Calculated Property
logPoct/wat	8.478		Crippen Calculated Property
Inp	[2482.00; 2482.00]
Inp	2482.00		NIST
Inp	2482.00		NIST
Tboil	716.72	K	Relay (1.0) Calculated Property
Tc	854.67	K	Relay (1.0) Calculated Property
Tfus	303.34	K	Relay (1.0) Calculated Property
Vc	2.102	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Glucosinolate, 4-pentenyl, 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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