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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[540.11; 628.66]	J/mol×K	[627.70; 823.04]
Cp,gas	540.11	J/mol×K	627.70	Joback Calculated Property
Cp,gas	557.22	J/mol×K	660.26	Joback Calculated Property
Cp,gas	573.34	J/mol×K	692.81	Joback Calculated Property
Cp,gas	588.52	J/mol×K	725.37	Joback Calculated Property
Cp,gas	602.79	J/mol×K	757.93	Joback Calculated Property
Cp,gas	616.16	J/mol×K	790.49	Joback Calculated Property
Cp,gas	628.66	J/mol×K	823.04	Joback Calculated Property
η	[0.0001231; 0.0028234]	Pa×s	[327.56; 627.70]
η	0.0028234	Pa×s	327.56	Joback Calculated Property
η	0.0011853	Pa×s	377.58	Joback Calculated Property
η	0.0006096	Pa×s	427.61	Joback Calculated Property
η	0.0003604	Pa×s	477.63	Joback Calculated Property
η	0.0002354	Pa×s	527.65	Joback Calculated Property
η	0.0001655	Pa×s	577.68	Joback Calculated Property
η	0.0001231	Pa×s	627.70	Joback 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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