Chemical Properties of Butyric acid, 2-phenyl-, 2-ethylhexyl ester

InChI

InChI=1S/C18H28O2/c1-4-7-11-15(5-2)14-20-18(19)17(6-3)16-12-9-8-10-13-16/h8-10,12-13,15,17H,4-7,11,14H2,1-3H3

InChI Key

PSYOOKKRCIYPNY-UHFFFAOYSA-N

Formula

C18H28O2

SMILES

CCCCC(CC)COC(=O)C(CC)c1ccccc1

Molecular Weight¹

276.41

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.74	kJ/mol	Joback Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-5.10		Relay (1.0) Calculated Property
logPoct/wat	4.940		Crippen Calculated Property
McVol	248.160	ml/mol	McGowan Calculated Property
Pc	1486.14	kPa	Joback Calculated Property
Inp	[1840.00; 1840.00]
Inp	1840.00		NIST
Inp	1840.00		NIST
Tboil	590.52	K	Relay (1.0) Calculated Property
Tfus	245.83	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, 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	[345.78; 838.63]	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			-2.53340e+01
Coefficient B			1.59196e+00
Coefficient C			-8.98400e-04
Coefficient D			1.70400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	345.78	J/mol×K	273.00	Calculated Property
Cp,gas	432.97	J/mol×K	353.78	Calculated Property
Cp,gas	510.79	J/mol×K	434.56	Calculated Property
Cp,gas	579.79	J/mol×K	515.33	Calculated Property
Cp,gas	640.50	J/mol×K	596.11	Calculated Property
Cp,gas	693.47	J/mol×K	676.89	Calculated Property
Cp,gas	739.22	J/mol×K	757.67	Calculated Property
Cp,gas	778.31	J/mol×K	838.44	Calculated Property
Cp,gas	811.26	J/mol×K	919.22	Calculated Property
Cp,gas	838.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0038324; 0.0001109]	Pa×s	[331.37; 623.75]	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			-1.31211e+01
Coefficient B			2.50410e+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.			331.37
Temperature range, max.			623.75
η	0.0038324	Pa×s	331.37	Calculated Property
η	0.0019519	Pa×s	363.86	Calculated Property
η	0.0011104	Pa×s	396.34	Calculated Property
η	0.0006880	Pa×s	428.83	Calculated Property
η	0.0004560	Pa×s	461.32	Calculated Property
η	0.0003191	Pa×s	493.80	Calculated Property
η	0.0002333	Pa×s	526.29	Calculated Property
η	0.0001769	Pa×s	558.78	Calculated Property
η	0.0001383	Pa×s	591.26	Calculated Property
η	0.0001109	Pa×s	623.75	Calculated Property

Similar Compounds

Find more compounds similar to Butyric acid, 2-phenyl-, 2-ethylhexyl ester.

Sources

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

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