Chemical Properties of (2-Fluorophenyl)-(4-chlorophenyl)-(5-pyrimidinyl)carbinol

InChI

InChI=1S/C17H12ClFN2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H

InChI Key

HRFUFIMTPKTRSV-UHFFFAOYSA-N

Formula

C17H12ClFN2O

SMILES

OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1F

Molecular Weight¹

314.74

• 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_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	0.7431		Relay (1.0) Calculated Property
ΔfG°	146.10	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	26.52	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	113.98	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-3.79		Relay (1.0) Calculated Property
logPoct/wat	3.553		Crippen Calculated Property
McVol	218.950	ml/mol	McGowan Calculated Property
Pc	2545.91	kPa	Relay (1.0-beta) Calculated Property
Inp	[2358.00; 2358.00]
Inp	2358.00		NIST
Inp	2358.00		NIST
Tboil	636.12	K	Relay (1.0) Calculated Property
Tc	1012.62	K	Relay (1.0) Calculated Property
Tfus	369.41	K	Relay (1.0) Calculated Property
Vc	0.774	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (2-Fluorophenyl)-(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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