Chemical Properties of 2-phenylethyl levulinate

InChI

InChI=1S/C13H16O3/c1-11(14)7-8-13(15)16-10-9-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3

InChI Key

FJEDCBJSNFURKI-UHFFFAOYSA-N

Formula

C13H16O3

SMILES

CC(=O)CCC(=O)OCCc1ccccc1

Molecular Weight¹

220.27

• 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).
• 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 : Polar retention indices.
• T_boil : Normal Boiling Point 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	-474.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.43	kJ/mol	Joback Calculated Property
ΔvapH°	80.57	kJ/mol	Relay (1.0) Calculated Property
IE	8.75	eV	Relay (1.0) Calculated Property
log10WS	-1.84		Relay (1.0) Calculated Property
logPoct/wat	2.141		Crippen Calculated Property
McVol	179.280	ml/mol	McGowan Calculated Property
Pc	2340.56	kPa	Joback Calculated Property
I	[2617.00; 2617.00]
I	2617.00		NIST
I	2617.00		NIST
Tboil	585.89	K	Relay (1.0) Calculated Property
Tfus	279.92	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, 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	[241.27; 568.61]	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			-1.00660e+01
Coefficient B			1.07712e+00
Coefficient C			-6.01300e-04
Coefficient D			1.02860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	241.27	J/mol×K	273.00	Calculated Property
Cp,gas	300.29	J/mol×K	353.78	Calculated Property
Cp,gas	352.89	J/mol×K	434.56	Calculated Property
Cp,gas	399.40	J/mol×K	515.33	Calculated Property
Cp,gas	440.13	J/mol×K	596.11	Calculated Property
Cp,gas	475.42	J/mol×K	676.89	Calculated Property
Cp,gas	505.59	J/mol×K	757.67	Calculated Property
Cp,gas	530.96	J/mol×K	838.44	Calculated Property
Cp,gas	551.86	J/mol×K	919.22	Calculated Property
Cp,gas	568.61	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024121; 0.0002026]	Pa×s	[354.95; 590.58]	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			-1.22362e+01
Coefficient B			2.20385e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			354.95
Temperature range, max.			590.58
η	0.0024121	Pa×s	354.95	Calculated Property
η	0.0015746	Pa×s	381.13	Calculated Property
η	0.0010858	Pa×s	407.31	Calculated Property
η	0.0007831	Pa×s	433.49	Calculated Property
η	0.0005862	Pa×s	459.68	Calculated Property
η	0.0004528	Pa×s	485.86	Calculated Property
η	0.0003590	Pa×s	512.04	Calculated Property
η	0.0002912	Pa×s	538.22	Calculated Property
η	0.0002408	Pa×s	564.40	Calculated Property
η	0.0002026	Pa×s	590.58	Calculated Property

Similar Compounds

Find more compounds similar to 2-phenylethyl levulinate.

Sources

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

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