Chemical Properties of PGD2 TMS

InChI

InChI=1S/C29H58O4Si3/c1-11-12-15-18-26(31-34(2,3)4)23-21-25-22-24-28(32-35(5,6)7)27(25)19-16-13-14-17-20-29(30)33-36(8,9)10/h13,16,21,23,25-28H,11-12,14-15,17-20,22,24H2,1-10H3/b16-13-,23-21+/t25-,26?,27+,28-/m1/s1

InChI Key

RZLAFOZHYPFJLC-YJFZFQCTSA-N

Formula

C29H58O4Si3

SMILES

CCCCCC(C=CC1CCC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C

Molecular Weight¹

555.02

• 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	0.9183		Relay (1.0) Calculated Property
ΔfG°	-149.80	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1327.83	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.94	kJ/mol	Relay (1.0) Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
log10WS	-6.13		Relay (1.0) Calculated Property
logPoct/wat	9.084		Crippen Calculated Property
Inp	[2734.00; 2734.00]
Inp	2734.00		NIST
Inp	2734.00		NIST
Tboil	671.54	K	Relay (1.0) Calculated Property
Tc	842.29	K	Relay (1.0) Calculated Property
Tfus	289.30	K	Relay (1.0) Calculated Property
Vc	1.814	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to PGD2 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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