Chemical Properties of Butyl caprylate (CAS 589-75-3)

InChI

InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3

InChI Key

PSXNDMJWRZYVTM-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCCCCC(=O)OCCCC

Molecular Weight¹

200.32

CAS

589-75-3

Other Names

• Caprylic acid n-butyl ester
• butyl octanoate
• n-Butyl n-octanoate
• n-Butyl octanoate
• n-Butylcaprylate
• n-Caprylic acid n-butyl ester
• octanoic acid, butyl ester

• 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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6925		Relay (1.0) Calculated Property
ΔfH°gas	-612.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.21	kJ/mol	Joback Calculated Property
ΔvapH°	65.40	kJ/mol	Relay (1.0) Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	-3.98		Relay (1.0) Calculated Property
logPoct/wat	3.690		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1787.88	kPa	Joback Calculated Property
Inp	[1370.00; 1396.00]
Inp	1370.00		NIST
Inp	1392.00		NIST
Inp	1373.00		NIST
Inp	1373.00		NIST
Inp	1374.00		NIST
Inp	1378.00		NIST
Inp	1388.00		NIST
Inp	1393.00		NIST
Inp	1389.00		NIST
Inp	1373.00		NIST
Inp	1395.00		NIST
Inp	1373.00		NIST
Inp	1371.00		NIST
Inp	1372.00		NIST
Inp	1396.00		NIST
Inp	1387.00		NIST
Inp	1387.00		NIST
Inp	1373.00		NIST
Inp	1387.00		NIST
Inp	1373.00		NIST
Inp	1395.00		NIST
Inp	1370.00		NIST
I	[1600.00; 1621.00]
I	1619.00		NIST
I	1610.00		NIST
I	1601.00		NIST
I	1621.00		NIST
I	1613.00		NIST
I	1612.00		NIST
I	1614.00		NIST
I	1603.00		NIST
I	1604.00		NIST
I	1603.00		NIST
I	1604.00		NIST
I	1601.00		NIST
I	1600.00		NIST
I	1614.00		NIST
Tboil	[513.70; 518.17]	K
Tboil	518.17 ± 0.30	K	NIST
Tboil	513.70 ± 2.00	K	NIST
Tc	690.80	K	Relay (1.0) Calculated Property
Tfus	[230.20; 230.30]	K
Tfus	230.20 ± 0.80	K	NIST
Tfus	230.30 ± 0.50	K	NIST
Ttriple	230.00	K	Heat capacities of potential organic phase change materials
Vc	0.732	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	[456.95; 543.20]	J/mol×K	[532.38; 699.52]
Cp,gas	456.95	J/mol×K	532.38	Joback Calculated Property
Cp,gas	472.88	J/mol×K	560.24	Joback Calculated Property
Cp,gas	488.18	J/mol×K	588.09	Joback Calculated Property
Cp,gas	502.84	J/mol×K	615.95	Joback Calculated Property
Cp,gas	516.90	J/mol×K	643.81	Joback Calculated Property
Cp,gas	530.35	J/mol×K	671.66	Joback Calculated Property
Cp,gas	543.20	J/mol×K	699.52	Joback Calculated Property
η	[0.0001735; 0.0052407]	Pa×s	[267.33; 532.38]
η	0.0052407	Pa×s	267.33	Joback Calculated Property
η	0.0019850	Pa×s	311.50	Joback Calculated Property
η	0.0009569	Pa×s	355.68	Joback Calculated Property
η	0.0005420	Pa×s	399.85	Joback Calculated Property
η	0.0003438	Pa×s	444.03	Joback Calculated Property
η	0.0002368	Pa×s	488.20	Joback Calculated Property
η	0.0001735	Pa×s	532.38	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[387.92; 550.14]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47253e+01
Coefficient B			-4.38871e+03
Coefficient C			-8.39450e+01
Temperature range, min.			387.92
Temperature range, max.			550.14
Pvap	1.33	kPa	387.92	Calculated Property
Pvap	2.99	kPa	405.94	Calculated Property
Pvap	6.16	kPa	423.97	Calculated Property
Pvap	11.80	kPa	441.99	Calculated Property
Pvap	21.23	kPa	460.02	Calculated Property
Pvap	36.21	kPa	478.04	Calculated Property
Pvap	58.93	kPa	496.07	Calculated Property
Pvap	92.07	kPa	514.09	Calculated Property
Pvap	138.77	kPa	532.12	Calculated Property
Pvap	202.64	kPa	550.14	Calculated Property

Similar Compounds

Find more compounds similar to Butyl caprylate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Heat capacities of potential organic phase change materials
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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