Chemical Properties of 3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropyl benzoate (CAS 934248-67-6)

InChI

InChI=1S/C17H16O5/c1-21-16-10-12(7-8-15(16)19)9-14(18)11-22-17(20)13-5-3-2-4-6-13/h2-8,10,19H,9,11H2,1H3

InChI Key

CEBLIPZJHBZGKI-UHFFFAOYSA-N

Formula

C17H16O5

SMILES

COc1cc(CC(=O)COC(=O)c2ccccc2)ccc1O

Molecular Weight¹

300.31

CAS

934248-67-6

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8705		Relay (1.0) Calculated Property
ΔfusH°	40.42	kJ/mol	Joback Calculated Property
ΔvapH°	116.79	kJ/mol	Relay (1.0) Calculated Property
IE	8.09	eV	Relay (1.0) Calculated Property
log10WS	-3.49		Relay (1.0) Calculated Property
logPoct/wat	2.369		Crippen Calculated Property
McVol	223.620	ml/mol	McGowan Calculated Property
Pc	2492.52	kPa	Joback Calculated Property
Inp	[2537.30; 2537.30]
Inp	2537.30		NIST
Inp	2537.30		NIST
Tboil	653.76	K	Relay (1.0) Calculated Property
Tc	934.65	K	Relay (1.0) Calculated Property
Tfus	378.15	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[303.71; 694.33]	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			-1.67280e+01
Coefficient B			1.41012e+00
Coefficient C			-9.28420e-04
Coefficient D			2.29360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	303.71	J/mol×K	273.00	Calculated Property
Cp,gas	376.10	J/mol×K	353.78	Calculated Property
Cp,gas	439.55	J/mol×K	434.56	Calculated Property
Cp,gas	494.78	J/mol×K	515.33	Calculated Property
Cp,gas	542.53	J/mol×K	596.11	Calculated Property
Cp,gas	583.52	J/mol×K	676.89	Calculated Property
Cp,gas	618.46	J/mol×K	757.67	Calculated Property
Cp,gas	648.10	J/mol×K	838.44	Calculated Property
Cp,gas	673.15	J/mol×K	919.22	Calculated Property
Cp,gas	694.33	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000729; 0.0000072]	Pa×s	[572.92; 769.59]	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			-1.85982e+01
Coefficient B			5.19752e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			572.92
Temperature range, max.			769.59
η	0.0000729	Pa×s	572.92	Calculated Property
η	0.0000522	Pa×s	594.77	Calculated Property
η	0.0000383	Pa×s	616.62	Calculated Property
η	0.0000287	Pa×s	638.48	Calculated Property
η	0.0000219	Pa×s	660.33	Calculated Property
η	0.0000171	Pa×s	682.18	Calculated Property
η	0.0000135	Pa×s	704.03	Calculated Property
η	0.0000108	Pa×s	725.89	Calculated Property
η	0.0000087	Pa×s	747.74	Calculated Property
η	0.0000072	Pa×s	769.59	Calculated Property

Similar Compounds

Find more compounds similar to 3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropyl benzoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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