Chemical Properties of Ethanone, 1-(3-hydroxyphenyl)- (CAS 121-71-1)

InChI

InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3

InChI Key

LUJMEECXHPYQOF-UHFFFAOYSA-N

Formula

C8H8O2

SMILES

CC(=O)c1cccc(O)c1

Molecular Weight¹

136.15

CAS

121-71-1

Other Names

• 1-(3-Hydroxyphenyl)ethan-1-one
• 1-(3-hydroxyphenyl)ethanone
• 3'-hydroxyacetophenone
• 3-Hydroxyacetophenone
• 3-acetylphenol
• 3-hydroxyphenyl methyl ketone
• NSC 2440
• acetophenone, 3'-hydroxy-
• m-acetylphenol
• m-hydroxyacetophenone
• phenol, 3-acetyl-

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_fusH : Enthalpy of fusion at a given temperature (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_boilr : Boiling point at reduced pressure (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	0.5735		Relay (1.0) Calculated Property
PAff	863.60	kJ/mol	NIST
BasG	831.80	kJ/mol	NIST
ΔcH°solid	-3920.80 ± 4.20	kJ/mol	NIST
ΔfG°	-154.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-279.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.36	kJ/mol	Solid liquid equilibria for binary mixtures of N-phenylacetamide with 4-aminoacetophenone, 3-hydroxyacetophenone and 4-hydroxyacetophenone
ΔvapH°	81.23	kJ/mol	Relay (1.0) Calculated Property
IE	8.67 ± 0.05	eV	NIST
log10WS	-0.99		Relay (1.0) Calculated Property
logPoct/wat	1.595		Crippen Calculated Property
McVol	107.260	ml/mol	McGowan Calculated Property
Pc	4802.50	kPa	Joback Calculated Property
Inp	[1358.10; 1438.50]
Inp	1358.10		NIST
Inp	1438.50		NIST
Inp	1358.10		NIST
Tboil	569.20	K	NIST
Tc	774.51	K	Relay (1.0) Calculated Property
Tfus	[365.40; 370.00]	K
Tfus	368.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	369.00 ± 2.00	K	NIST
Tfus	369.00 ± 3.00	K	NIST
Tfus	367.00 ± 3.00	K	NIST
Tfus	Outlier 365.40 ± 2.00	K	NIST
Tfus	369.00 ± 4.00	K	NIST
Tfus	367.90 ± 2.00	K	NIST
Tfus	370.00 ± 2.00	K	NIST
Tfus	370.00 ± 2.00	K	NIST
Tfus	367.40 ± 2.00	K	NIST
Vc	0.369	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.75; 324.97]	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			-3.98500e+01
Coefficient B			8.11520e-01
Coefficient C			-6.80260e-04
Coefficient D			2.33560e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	135.75	J/mol×K	273.00	Calculated Property
Cp,gas	172.45	J/mol×K	353.78	Calculated Property
Cp,gas	203.51	J/mol×K	434.56	Calculated Property
Cp,gas	229.66	J/mol×K	515.33	Calculated Property
Cp,gas	251.65	J/mol×K	596.11	Calculated Property
Cp,gas	270.21	J/mol×K	676.89	Calculated Property
Cp,gas	286.09	J/mol×K	757.67	Calculated Property
Cp,gas	300.01	J/mol×K	838.44	Calculated Property
Cp,gas	312.73	J/mol×K	919.22	Calculated Property
Cp,gas	324.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020419; 0.0000686]	Pa×s	[368.61; 545.54]	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			-1.66552e+01
Coefficient B			3.85611e+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.			368.61
Temperature range, max.			545.54
η	0.0020419	Pa×s	368.61	Calculated Property
η	0.0012022	Pa×s	388.26	Calculated Property
η	0.0007449	Pa×s	407.92	Calculated Property
η	0.0004823	Pa×s	427.58	Calculated Property
η	0.0003245	Pa×s	447.24	Calculated Property
η	0.0002257	Pa×s	466.90	Calculated Property
η	0.0001617	Pa×s	486.56	Calculated Property
η	0.0001188	Pa×s	506.22	Calculated Property
η	0.0000894	Pa×s	525.88	Calculated Property
η	0.0000686	Pa×s	545.54	Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 1-(3-hydroxyphenyl)-.

Mixtures

• Ethanone, 1-(3-hydroxyphenyl)- + Acetamide, N-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
• Solid liquid equilibria for binary mixtures of N-phenylacetamide with 4-aminoacetophenone, 3-hydroxyacetophenone and 4-hydroxyacetophenone
• Joback Method
• McGowan Method
• NIST Webbook

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