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

228.38

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_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
ΔfH°gas	-650.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.38	kJ/mol	Joback Calculated Property
ΔvapH°	72.66	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	1529.46	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	720.43	K	Relay (1.0) Calculated Property
Tfus	245.10 ± 1.00	K	NIST
Vc	0.844	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[318.81; 749.71]	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			1.55710e+01
Coefficient B			1.27904e+00
Coefficient C			-6.43200e-04
Coefficient D			9.83000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	318.81	J/mol×K	273.00	Calculated Property
Cp,gas	391.92	J/mol×K	353.78	Calculated Property
Cp,gas	457.99	J/mol×K	434.56	Calculated Property
Cp,gas	517.34	J/mol×K	515.33	Calculated Property
Cp,gas	570.28	J/mol×K	596.11	Calculated Property
Cp,gas	617.12	J/mol×K	676.89	Calculated Property
Cp,gas	658.18	J/mol×K	757.67	Calculated Property
Cp,gas	693.75	J/mol×K	838.44	Calculated Property
Cp,gas	724.16	J/mol×K	919.22	Calculated Property
Cp,gas	749.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0160990; 0.0002063]	Pa×s	[245.10; 520.52]	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			-1.23640e+01
Coefficient B			2.01840e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			245.10
Temperature range, max.			520.52
η	0.0160990	Pa×s	245.10	Calculated Property
η	0.0064539	Pa×s	275.70	Calculated Property
η	0.0031058	Pa×s	306.31	Calculated Property
η	0.0017069	Pa×s	336.91	Calculated Property
η	0.0010365	Pa×s	367.51	Calculated Property
η	0.0006795	Pa×s	398.11	Calculated Property
η	0.0004732	Pa×s	428.72	Calculated Property
η	0.0003458	Pa×s	459.32	Calculated Property
η	0.0002628	Pa×s	489.92	Calculated Property
η	0.0002063	Pa×s	520.52	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[415.52; 580.57]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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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