Chemical Properties of cis-Isohumulone, TMS

InChI

InChI=1S/C29H54O4Si3/c1-21(2)16-17-24-27(30)26(25(20-23(5)6)31-34(7,8)9)28(32-35(10,11)12)29(24,19-18-22(3)4)33-36(13,14)15/h16,18,20,23-24H,17,19H2,1-15H3/b25-20-/t24-,29-/m1/s1

InChI Key

XFHXXWFFWSCATK-DJSDQNLUSA-N

Formula

C29H54O4Si3

SMILES

CC(C)=CCC1C(=O)C(C(=CC(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C1(CC=C(C)C)O[Si](C)(C)C

Molecular Weight¹

550.99

• 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	0.7735		Relay (... Calculated Property
ΔfG°	-162.01	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1132.28	kJ/mol	Relay (... Calculated Property
ΔvapH°	87.74	kJ/mol	Relay (... Calculated Property
IE	7.85	eV	Relay (... Calculated Property
log10WS	-6.17		Relay (... Calculated Property
logPoct/wat	8.985		Crippen Calculated Property
Pc	-535.58	kPa	Relay (... Calculated Property ⚠️
Inp	[2614.00; 2614.00]
Inp	2614.00		NIST
Inp	2614.00		NIST
Tboil	641.38	K	Relay (... Calculated Property
Tc	847.35	K	Relay (... Calculated Property
Tfus	317.41	K	Relay (... Calculated Property
Vc	1.751	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to cis-Isohumulone, 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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