Chemical Properties of Methanone, (1-hydroxycyclohexyl)phenyl- (CAS 947-19-3)

InChI

InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2

InChI Key

QNODIIQQMGDSEF-UHFFFAOYSA-N

Formula

C13H16O2

SMILES

O=C(c1ccccc1)C1(O)CCCCC1

Molecular Weight¹

204.26

CAS

947-19-3

Other Names

• 1-Benzoylcyclohexanol
• 1-Hydroxycyclohexyl phenyl ketone
• 1-Hydroxycyclohexyl-1-phenyl methanone
• Irgacure 184
• Irgacure 184 (1-Hydroxycyclohexyl-1-phenyl methanone)
• hydroxycyclohexyl phenyl ketone

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.6207		Relay (1.0) Calculated Property
ΔfG°	-75.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-287.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.69	kJ/mol	Joback Calculated Property
ΔvapH°	90.62	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-2.66		Relay (1.0) Calculated Property
logPoct/wat	2.564		Crippen Calculated Property
McVol	166.850	ml/mol	McGowan Calculated Property
Pc	3341.24	kPa	Joback Calculated Property
Inp	[1687.00; 1687.00]
Inp	1687.00		NIST
Inp	1687.00		NIST
Tboil	587.13	K	Relay (1.0) Calculated Property
Tc	837.11	K	Relay (1.0) Calculated Property
Tfus	321.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.595	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[195.38; 571.58]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.45780e+02
Coefficient B			1.57990e+00
Coefficient C			-1.33990e-03
Coefficient D			4.77360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	195.38	J/mol×K	273.00	Calculated Property
Cp,gas	266.59	J/mol×K	353.78	Calculated Property
Cp,gas	326.92	J/mol×K	434.56	Calculated Property
Cp,gas	377.89	J/mol×K	515.33	Calculated Property
Cp,gas	421.00	J/mol×K	596.11	Calculated Property
Cp,gas	457.77	J/mol×K	676.89	Calculated Property
Cp,gas	489.70	J/mol×K	757.67	Calculated Property
Cp,gas	518.31	J/mol×K	838.44	Calculated Property
Cp,gas	545.10	J/mol×K	919.22	Calculated Property
Cp,gas	571.58	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methanone, (1-hydroxycyclohexyl)phenyl-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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