Chemical Properties of Hexanoic acid, phenylmethyl ester

InChI

InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3

InChI Key

HRSXWUSONDBHSP-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

CCCCCC(=O)OCc1ccccc1

Molecular Weight¹

206.29

Other Names

• Benzyl n-hexanoate
• Benzyl hexanoate
• Benzyl caproate

• 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	0.6247		Relay (1.0) Calculated Property
ΔfG°	-139.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-360.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.84	kJ/mol	Joback Calculated Property
ΔvapH°	67.26	kJ/mol	Relay (1.0) Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
log10WS	-3.70		Relay (1.0) Calculated Property
logPoct/wat	3.310		Crippen Calculated Property
McVol	177.710	ml/mol	McGowan Calculated Property
Pc	2204.15	kPa	Joback Calculated Property
Inp	[1506.00; 1549.00]
Inp	1531.00		NIST
Inp	1531.00		NIST
Inp	1549.00		NIST
Inp	1511.00		NIST
Inp	1506.00		NIST
Inp	1547.00		NIST
Inp	1521.00		NIST
Inp	1549.00		NIST
I	[2052.00; 2057.00]
I	2052.00		NIST
I	2057.00		NIST
I	2057.00		NIST
Tboil	534.60	K	Relay (1.0) Calculated Property
Tc	746.22	K	Relay (1.0) Calculated Property
Tfus	237.56	K	Relay (1.0) Calculated Property
Vc	0.663	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[437.78; 521.34]	J/mol×K	[581.94; 782.56]
Cp,gas	437.78	J/mol×K	581.94	Joback Calculated Property
Cp,gas	453.93	J/mol×K	615.38	Joback Calculated Property
Cp,gas	469.16	J/mol×K	648.81	Joback Calculated Property
Cp,gas	483.49	J/mol×K	682.25	Joback Calculated Property
Cp,gas	496.95	J/mol×K	715.69	Joback Calculated Property
Cp,gas	509.55	J/mol×K	749.12	Joback Calculated Property
Cp,gas	521.34	J/mol×K	782.56	Joback Calculated Property
η	[0.0001527; 0.0032386]	Pa×s	[305.02; 581.94]
η	0.0032386	Pa×s	305.02	Joback Calculated Property
η	0.0013933	Pa×s	351.17	Joback Calculated Property
η	0.0007291	Pa×s	397.33	Joback Calculated Property
η	0.0004366	Pa×s	443.48	Joback Calculated Property
η	0.0002880	Pa×s	489.63	Joback Calculated Property
η	0.0002041	Pa×s	535.79	Joback Calculated Property
η	0.0001527	Pa×s	581.94	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, phenylmethyl ester.

Sources

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

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