Chemical Properties of Phenyl-(4-chlorophenyl)-(5-pyrimidinyl)carbinol

InChI

InChI=1S/C17H13ClN2O/c18-16-8-6-14(7-9-16)17(21,13-4-2-1-3-5-13)15-10-19-12-20-11-15/h1-12,21H

InChI Key

QJYBUDJACCWKFB-UHFFFAOYSA-N

Formula

C17H13ClN2O

SMILES

OC(c1ccccc1)(c1ccc(Cl)cc1)c1cncnc1

Molecular Weight¹

296.75

• 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.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I : 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	0.7304		Relay (1.0) Calculated Property
ΔfG°	303.79	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	199.75	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	110.67	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-3.52		Relay (1.0) Calculated Property
logPoct/wat	3.414		Crippen Calculated Property
McVol	217.180	ml/mol	McGowan Calculated Property
Pc	2690.67	kPa	Relay (1.0-beta) Calculated Property
I	[3822.00; 3822.00]
I	3822.00		NIST
I	3822.00		NIST
Tboil	638.02	K	Relay (1.0) Calculated Property
Tc	1019.80	K	Relay (1.0) Calculated Property
Tfus	385.29	K	Relay (1.0) Calculated Property
Vc	0.766	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Phenyl-(4-chlorophenyl)-(5-pyrimidinyl)carbinol.

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
• McGowan Method
• NIST Webbook

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