Chemical Properties of Hexanoic acid, octyl ester (CAS 4887-30-3)

InChI

InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3

InChI Key

CMNMHJVRZHGAAK-UHFFFAOYSA-N

Formula

C14H28O2

SMILES

CCCCCCCCOC(=O)CCCCC

Molecular Weight¹

228.37

CAS

4887-30-3

Other Names

• Octyl caproate
• Octyl hexanoate
• n-Octyl hexanoate

• 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).
• P_vap : Vapor 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	0.7650		Relay (1.0) Calculated Property
ΔfG°	-166.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-650.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.80	kJ/mol	Joback Calculated Property
ΔvapH°	70.77	kJ/mol	Relay (1.0) Calculated Property
IE	9.49	eV	Relay (1.0) Calculated Property
log10WS	-4.70		Relay (1.0) Calculated Property
logPoct/wat	4.470		Crippen Calculated Property
McVol	215.560	ml/mol	McGowan Calculated Property
Pc	1579.71	kPa	Joback Calculated Property
Inp	[1565.00; 1575.00]
Inp	1570.00		NIST
Inp	1565.00		NIST
Inp	1572.00		NIST
Inp	1567.00		NIST
Inp	1567.00		NIST
Inp	1575.00		NIST
Inp	1570.00		NIST
Inp	1570.00		NIST
I	[1815.00; 1829.00]
I	1829.00		NIST
I	1815.00		NIST
I	1829.00		NIST
I	1829.00		NIST
Tboil	[543.00; 548.40]	K
Tboil	548.40 ± 1.50	K	NIST
Tboil	548.40 ± 2.00	K	NIST
Tboil	543.00 ± 4.00	K	NIST
Tc	715.92	K	Relay (1.0) Calculated Property
Tfus	245.10 ± 1.00	K	NIST
Vc	0.841	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[567.02; 658.29]	J/mol×K	[596.01; 764.02]
Cp,gas	567.02	J/mol×K	596.01	Joback Calculated Property
Cp,gas	583.90	J/mol×K	624.01	Joback Calculated Property
Cp,gas	600.10	J/mol×K	652.01	Joback Calculated Property
Cp,gas	615.63	J/mol×K	680.02	Joback Calculated Property
Cp,gas	630.49	J/mol×K	708.02	Joback Calculated Property
Cp,gas	644.71	J/mol×K	736.02	Joback Calculated Property
Cp,gas	658.29	J/mol×K	764.02	Joback Calculated Property
η	[0.0001532; 0.0027735]	Pa×s	[319.70; 596.01]
η	0.0027735	Pa×s	319.70	Joback Calculated Property
η	0.0012632	Pa×s	365.75	Joback Calculated Property
η	0.0006860	Pa×s	411.80	Joback Calculated Property
η	0.0004212	Pa×s	457.86	Joback Calculated Property
η	0.0002827	Pa×s	503.91	Joback Calculated Property
η	0.0002029	Pa×s	549.96	Joback Calculated Property
η	0.0001532	Pa×s	596.01	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[415.52; 580.57]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.51122e+01
Coefficient B			-4.77330e+03
Coefficient C			-9.35360e+01
Temperature range, min.			415.52
Temperature range, max.			580.57
Pvap	1.33	kPa	415.52	Calculated Property
Pvap	2.96	kPa	433.86	Calculated Property
Pvap	6.07	kPa	452.20	Calculated Property
Pvap	11.60	kPa	470.54	Calculated Property
Pvap	20.87	kPa	488.88	Calculated Property
Pvap	35.64	kPa	507.21	Calculated Property
Pvap	58.17	kPa	525.55	Calculated Property
Pvap	91.22	kPa	543.89	Calculated Property
Pvap	138.10	kPa	562.23	Calculated Property
Pvap	202.65	kPa	580.57	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, octyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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