Chemical Properties of Heptanoic acid, 2-phenylethyl ester (CAS 5454-11-5)

InChI

InChI=1S/C15H22O2/c1-2-3-4-8-11-15(16)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3

InChI Key

YMPDQHXHLKFWNN-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

CCCCCCC(=O)OCCc1ccccc1

Molecular Weight¹

234.33

CAS

5454-11-5

Other Names

• Phenylethyl heptanoate
• Phenylethyl heptylate
• Phenylethyl n-heptanoate
• 2-phenylethyl heptanoate

• ω : Acentric Factor.
• 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_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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (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	0.7102		Relay (1.0) Calculated Property
ΔfG°	-122.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-418.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.02	kJ/mol	Joback Calculated Property
ΔvapH°	80.16	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-4.29		Relay (1.0) Calculated Property
logPoct/wat	3.743		Crippen Calculated Property
McVol	205.890	ml/mol	McGowan Calculated Property
Pc	1854.71	kPa	Joback Calculated Property
Inp	[1707.00; 1740.00]
Inp	1740.00		NIST
Inp	1707.00		NIST
Inp	1718.00		NIST
Inp	1707.00		NIST
Inp	1718.00		NIST
I	2233.00		NIST
Tboil	575.58	K	Relay (1.0) Calculated Property
Tc	773.54	K	Relay (1.0) Calculated Property
Tfus	245.84	K	Relay (1.0) Calculated Property
Vc	0.774	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[282.77; 682.78]	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			-1.92430e+01
Coefficient B			1.29512e+00
Coefficient C			-7.28800e-04
Coefficient D			1.35700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	282.77	J/mol×K	273.00	Calculated Property
Cp,gas	353.73	J/mol×K	353.78	Calculated Property
Cp,gas	417.07	J/mol×K	434.56	Calculated Property
Cp,gas	473.20	J/mol×K	515.33	Calculated Property
Cp,gas	522.56	J/mol×K	596.11	Calculated Property
Cp,gas	565.57	J/mol×K	676.89	Calculated Property
Cp,gas	602.67	J/mol×K	757.67	Calculated Property
Cp,gas	634.29	J/mol×K	838.44	Calculated Property
Cp,gas	660.85	J/mol×K	919.22	Calculated Property
Cp,gas	682.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0028234; 0.0001672]	Pa×s	[327.56; 576.13]	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			-1.24212e+01
Coefficient B			2.14598e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			327.56
Temperature range, max.			576.13
η	0.0028234	Pa×s	327.56	Calculated Property
η	0.0016964	Pa×s	355.18	Calculated Property
η	0.0010970	Pa×s	382.80	Calculated Property
η	0.0007522	Pa×s	410.42	Calculated Property
η	0.0005410	Pa×s	438.04	Calculated Property
η	0.0004046	Pa×s	465.65	Calculated Property
η	0.0003126	Pa×s	493.27	Calculated Property
η	0.0002482	Pa×s	520.89	Calculated Property
η	0.0002017	Pa×s	548.51	Calculated Property
η	0.0001672	Pa×s	576.13	Calculated Property

Similar Compounds

Find more compounds similar to Heptanoic acid, 2-phenylethyl ester.

Sources

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

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