Chemical Properties of ISOBUTYL HEXANOATE (CAS 105-79-3)

InChI

InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3

InChI Key

UXUPPWPIGVTVQI-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CCCCCC(=O)OCC(C)C

Molecular Weight¹

172.27

CAS

105-79-3

Other Names

• 2-Methylpropyl hexanoate
• Hexanoic acid, isobutyl ester
• Isobutyl caproate
• iso-Butyl n-hexanoate
• n-Caproic acid isobutyl 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5890		Relay (1.0) Calculated Property
ΔfH°gas	-581.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.92	kJ/mol	Joback Calculated Property
ΔvapH°	51.80	kJ/mol	Relay (1.0) Calculated Property
IE	9.74	eV	Relay (1.0) Calculated Property
log10WS	-3.01		Relay (1.0) Calculated Property
logPoct/wat	2.766		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2216.62	kPa	Joback Calculated Property
Inp	[1119.00; 1156.00]
Inp	1152.00		NIST
Inp	1149.00		NIST
Inp	1135.00		NIST
Inp	1131.00		NIST
Inp	1144.00		NIST
Inp	1133.00		NIST
Inp	1138.00		NIST
Inp	1138.00		NIST
Inp	1139.00		NIST
Inp	1152.00		NIST
Inp	1140.00		NIST
Inp	1136.00		NIST
Inp	1137.00		NIST
Inp	1149.00		NIST
Inp	1149.00		NIST
Inp	1144.00		NIST
Inp	1153.00		NIST
Inp	1148.00		NIST
Inp	1133.00		NIST
Inp	1150.00		NIST
Inp	1154.00		NIST
Inp	1150.00		NIST
Inp	1140.00		NIST
Inp	1140.00		NIST
Inp	1144.00		NIST
Inp	1152.00		NIST
Inp	1156.00		NIST
Inp	1153.00		NIST
Inp	Outlier 1119.00		NIST
Inp	1140.00		NIST
Inp	1143.00		NIST
Inp	1148.00		NIST
Inp	1144.00		NIST
Inp	1140.00		NIST
Inp	1139.00		NIST
Inp	1153.00		NIST
Inp	1150.00		NIST
I	[1343.00; 1399.00]
I	1347.00		NIST
I	1351.00		NIST
I	1347.00		NIST
I	1356.00		NIST
I	1347.00		NIST
I	1343.00		NIST
I	1346.00		NIST
I	1347.00		NIST
I	1353.00		NIST
I	1356.00		NIST
I	1373.00		NIST
I	1355.00		NIST
I	1353.00		NIST
I	1353.00		NIST
I	1357.00		NIST
I	1346.00		NIST
I	1350.00		NIST
I	1346.00		NIST
I	1350.00		NIST
I	Outlier 1399.00		NIST
I	1348.00		NIST
I	1350.00		NIST
I	1353.00		NIST
I	1350.00		NIST
I	1347.00		NIST
Tboil	463.25	K	Relay (1.0) Calculated Property
Tc	637.73	K	Relay (1.0) Calculated Property
Tfus	209.43	K	Relay (1.0) Calculated Property
Vc	0.609	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	[368.31; 447.14]	J/mol×K	[504.05; 679.81]
Cp,gas	368.31	J/mol×K	504.05	Joback Calculated Property
Cp,gas	382.82	J/mol×K	533.34	Joback Calculated Property
Cp,gas	396.77	J/mol×K	562.64	Joback Calculated Property
Cp,gas	410.17	J/mol×K	591.93	Joback Calculated Property
Cp,gas	423.03	J/mol×K	621.22	Joback Calculated Property
Cp,gas	435.35	J/mol×K	650.52	Joback Calculated Property
Cp,gas	447.14	J/mol×K	679.81	Joback Calculated Property
η	[0.0002109; 0.0046674]	Pa×s	[259.62; 504.05]
η	0.0046674	Pa×s	259.62	Joback Calculated Property
η	0.0019627	Pa×s	300.36	Joback Calculated Property
η	0.0010151	Pa×s	341.10	Joback Calculated Property
η	0.0006043	Pa×s	381.83	Joback Calculated Property
η	0.0003976	Pa×s	422.57	Joback Calculated Property
η	0.0002816	Pa×s	463.31	Joback Calculated Property
η	0.0002109	Pa×s	504.05	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[318.64; 516.82]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.18714e+01
Coefficient B			-2.99753e+03
Coefficient C			-5.98700e+01
Temperature range, min.			318.64
Temperature range, max.			516.82
Pvap	1.33	kPa	318.64	Calculated Property
Pvap	3.31	kPa	340.66	Calculated Property
Pvap	7.19	kPa	362.68	Calculated Property
Pvap	14.06	kPa	384.70	Calculated Property
Pvap	25.26	kPa	406.72	Calculated Property
Pvap	42.31	kPa	428.74	Calculated Property
Pvap	66.88	kPa	450.76	Calculated Property
Pvap	100.67	kPa	472.78	Calculated Property
Pvap	145.38	kPa	494.80	Calculated Property
Pvap	202.65	kPa	516.82	Calculated Property

Similar Compounds

Find more compounds similar to ISOBUTYL HEXANOATE.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.