Chemical Properties of Phenbutrazate (CAS 4378-36-3)

InChI

InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3

InChI Key

BAQKJENAVQLANS-UHFFFAOYSA-N

Formula

C23H29NO3

SMILES

CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1

Molecular Weight¹

367.48

CAS

4378-36-3

Other Names

• fenbutrazate

• 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	0.7040		Relay (1.0) Calculated Property
ΔfG°	65.32	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-379.94	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	118.97	kJ/mol	Relay (1.0) Calculated Property
IE	8.06	eV	Relay (1.0) Calculated Property
log10WS	-2.98		Relay (1.0) Calculated Property
logPoct/wat	4.185		Crippen Calculated Property
McVol	299.840	ml/mol	McGowan Calculated Property
Pc	1318.79	kPa	Relay (1.0-beta) Calculated Property
Inp	[2670.00; 2670.00]
Inp	2670.00		NIST
Inp	2670.00		NIST
Tboil	682.48	K	Relay (1.0) Calculated Property
Tc	941.03	K	Relay (1.0) Calculated Property
Tfus	383.96	K	Relay (1.0) Calculated Property
Vc	1.068	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Phenbutrazate.

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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