Chemical Properties of 4-Pyrimidinecarboxylic acid, 2,6-bis(trimethylsiloxy)-, trimethylsilyl ester (CAS 31111-36-1)

InChI

InChI=1S/C14H28N2O4Si3/c1-21(2,3)18-12-10-11(13(17)19-22(4,5)6)15-14(16-12)20-23(7,8)9/h10H,1-9H3

InChI Key

QOXWEKWDMOZSFV-UHFFFAOYSA-N

Formula

C14H28N2O4Si3

SMILES

C[Si](C)(C)OC(=O)c1cc(O[Si](C)(C)C)nc(O[Si](C)(C)C)n1

Molecular Weight¹

372.64

CAS

31111-36-1

Other Names

• Orotic acid (3TMS)
• Orotic acid, tri-TMS
• Trimethylsilyl 2,6-bis[(trimethylsilyl)oxy]-4-pyrimidinecarboxylate
• Pyrimidin-6-carboxylic acid, 2,4-dihydroxy, tris-TMS
• Orotic acid, TMS
• Pyrimidin-6-carboxylic acid, 2,4-dihydroxy, TMS
• Orotic acid, 3tms derivative

• 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	0.7566		Relay (1.0) Calculated Property
ΔfG°	-193.42	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1019.64	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	72.75	kJ/mol	Relay (1.0) Calculated Property
IE	9.55	eV	Relay (1.0) Calculated Property
log10WS	-3.61		Relay (1.0) Calculated Property
logPoct/wat	3.896		Crippen Calculated Property
Pc	754.82	kPa	Relay (1.0-beta) Calculated Property
Inp	[1740.00; 1766.00]
Inp	1752.00		NIST
Inp	1740.00		NIST
Inp	1758.00		NIST
Inp	1747.00		NIST
Inp	1749.00		NIST
Inp	1764.00		NIST
Inp	1744.00		NIST
Inp	1749.00		NIST
Inp	1750.00		NIST
Inp	1766.00		NIST
Inp	1766.00		NIST
Inp	1744.00		NIST
Inp	1740.00		NIST
Tboil	561.63	K	Relay (1.0) Calculated Property
Tc	786.82	K	Relay (1.0) Calculated Property
Tfus	334.53	K	Relay (1.0) Calculated Property
Vc	1.194	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4-Pyrimidinecarboxylic acid, 2,6-bis(trimethylsiloxy)-, trimethylsilyl ester.

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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