Chemical Properties of Hexanoic acid, phenyl ester (CAS 7780-16-7)

InChI

InChI=1S/C12H16O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3

InChI Key

SOOXQKVMQBCEGW-UHFFFAOYSA-N

Formula

C12H16O2

SMILES

CCCCCC(=O)Oc1ccccc1

Molecular Weight¹

192.25

CAS

7780-16-7

Other Names

• Phenyl caproate
• Phenyl hexanoate

• ω : Acentric Factor.
• 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_np : Non-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	0.6219		Relay (1.0) Calculated Property
ΔfH°gas	-363.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.25	kJ/mol	Joback Calculated Property
ΔvapH°	63.64	kJ/mol	Relay (1.0) Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-3.61		Relay (1.0) Calculated Property
logPoct/wat	3.172		Crippen Calculated Property
McVol	163.620	ml/mol	McGowan Calculated Property
Pc	2417.12	kPa	Joback Calculated Property
Inp	[1196.00; 1223.00]
Inp	1196.00		NIST
Inp	1223.00		NIST
Inp	1223.00		NIST
Tboil	516.18	K	Relay (1.0) Calculated Property
Tc	739.91	K	Relay (1.0) Calculated Property
Tfus	266.27	K	Relay (1.0) Calculated Property
Vc	0.606	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[388.90; 469.24]	J/mol×K	[559.06; 762.65]
Cp,gas	388.90	J/mol×K	559.06	Joback Calculated Property
Cp,gas	404.44	J/mol×K	592.99	Joback Calculated Property
Cp,gas	419.09	J/mol×K	626.92	Joback Calculated Property
Cp,gas	432.87	J/mol×K	660.85	Joback Calculated Property
Cp,gas	445.81	J/mol×K	694.78	Joback Calculated Property
Cp,gas	457.92	J/mol×K	728.71	Joback Calculated Property
Cp,gas	469.24	J/mol×K	762.65	Joback Calculated Property
η	[0.0001684; 0.0034193]	Pa×s	[293.75; 559.06]
η	0.0034193	Pa×s	293.75	Joback Calculated Property
η	0.0014910	Pa×s	337.97	Joback Calculated Property
η	0.0007878	Pa×s	382.19	Joback Calculated Property
η	0.0004751	Pa×s	426.40	Joback Calculated Property
η	0.0003151	Pa×s	470.62	Joback Calculated Property
η	0.0002243	Pa×s	514.84	Joback Calculated Property
η	0.0001684	Pa×s	559.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, phenyl ester.

Sources

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

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