Chemical Properties of 2-Butanone, 4-(4-hydroxyphenyl)- (CAS 5471-51-2)

InChI

InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3

InChI Key

NJGBTKGETPDVIK-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CC(=O)CCc1ccc(O)cc1

Molecular Weight¹

164.20

CAS

5471-51-2

Other Names

• (p-Hydroxybenzyl)acetone
• 1-(4-Hydroxyphenyl)-3-butanone
• 1-(p-Hydroxyphenyl)-3-butanone
• 2-Butanone, 4-(p-hydroxyphenyl)-
• 4-(3-Oxobutyl)phenol
• 4-(4-Hydroxyphenyl)-2-butanone
• 4-(4-hydroxyphenyl)butan-2-one
• 4-(p-Hydroxyphenyl)-2-butanone
• 4-Hydroxybenzylacetone
• Frambinone
• NSC 26515
• Oxyphenalon
• Rheosmin
• raspberry ketone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-282.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.08	kJ/mol	Joback Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-0.94		Relay (1.0) Calculated Property
logPoct/wat	1.914		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Pc	3740.80	kPa	Joback Calculated Property
Inp	[1490.00; 1555.00]
Inp	1554.00		NIST
Inp	1555.00		NIST
Inp	1550.00		NIST
Inp	1498.00		NIST
Inp	1498.00		NIST
Inp	1490.00		NIST
Inp	1498.00		NIST
Ip	[2952.00; 3000.00]
Ip	2982.00		NIST
Ip	2952.00		NIST
Ip	3000.00		NIST
Ip	2970.00		NIST
Ip	3000.00		NIST
Tboil	565.10	K	Relay (1.0) Calculated Property
Tc	779.69	K	Relay (1.0) Calculated Property
Tfus	[355.00; 355.15]	K
Tfus	355.00	K	Solubility Determination and Modeling and Dissolution Thermodynamic Properties of Raspberry Ketone in Binary Solvent Mixtures of Ethanol andWater
Tfus	355.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[178.18; 428.15]	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			-4.16680e+01
Coefficient B			1.00152e+00
Coefficient C			-7.89060e-04
Coefficient D			2.57360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	178.18	J/mol×K	273.00	Calculated Property
Cp,gas	225.29	J/mol×K	353.78	Calculated Property
Cp,gas	265.66	J/mol×K	434.56	Calculated Property
Cp,gas	300.12	J/mol×K	515.33	Calculated Property
Cp,gas	329.47	J/mol×K	596.11	Calculated Property
Cp,gas	354.54	J/mol×K	676.89	Calculated Property
Cp,gas	376.12	J/mol×K	757.67	Calculated Property
Cp,gas	395.04	J/mol×K	838.44	Calculated Property
Cp,gas	412.12	J/mol×K	919.22	Calculated Property
Cp,gas	428.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0041880; 0.0000562]	Pa×s	[355.07; 571.26]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.68659e+01
Coefficient B			4.04443e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			355.07
Temperature range, max.			571.26
η	0.0041880	Pa×s	355.07	Calculated Property
η	0.0020350	Pa×s	379.10	Calculated Property
η	0.0010776	Pa×s	403.12	Calculated Property
η	0.0006130	Pa×s	427.14	Calculated Property
η	0.0003702	Pa×s	451.16	Calculated Property
η	0.0002353	Pa×s	475.18	Calculated Property
η	0.0001562	Pa×s	499.20	Calculated Property
η	0.0001077	Pa×s	523.22	Calculated Property
η	0.0000767	Pa×s	547.24	Calculated Property
η	0.0000562	Pa×s	571.26	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanone, 4-(4-hydroxyphenyl)-.

Mixtures

• Ethanol + 2-Butanone, 4-(4-hydroxyphenyl)- + Water
• 2-Butanone, 4-(4-hydroxyphenyl)- + Water
• Ethanol + 2-Butanone, 4-(4-hydroxyphenyl)-

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
• Solubility Determination and Modeling and Dissolution Thermodynamic Properties of Raspberry Ketone in Binary Solvent Mixtures of Ethanol andWater
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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