Chemical Properties of Isoflupredone, tetra-TMS

InChI

InChI=1S/C33H59FO5Si4/c1-30-19-17-25(37-41(6,7)8)21-24(30)15-16-27-26-18-20-32(39-43(12,13)14,28(35)23-36-40(3,4)5)31(26,2)22-29(33(27,30)34)38-42(9,10)11/h15,17,19,21,26-27,29H,16,18,20,22-23H2,1-14H3/t26-,27-,29-,30-,31-,32-,33-/m1/s1

InChI Key

AHVIRMXYSRSHLO-MANJPLSISA-N

Formula

C33H59FO5Si4

SMILES

CC12C=CC(O[Si](C)(C)C)=CC1=CCC1C3CCC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F

Molecular Weight¹

667.16

• 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	0.7799		Relay (1.0) Calculated Property
ΔfG°	-276.28	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1463.16	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.17	kJ/mol	Relay (1.0) Calculated Property
IE	7.99	eV	Relay (1.0) Calculated Property
log10WS	-6.72		Relay (1.0) Calculated Property
logPoct/wat	9.003		Crippen Calculated Property
Pc	-716.34	kPa	Relay (1.0-beta) Calculated Property
Inp	[3323.00; 3323.00]
Inp	3323.00		NIST
Inp	3323.00		NIST
Tboil	705.70	K	Relay (1.0) Calculated Property
Tc	982.12	K	Relay (1.0) Calculated Property
Tfus	397.88	K	Relay (1.0) Calculated Property
Vc	2.037	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isoflupredone, tetra-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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