Chemical Properties of BUTANOIC ACID, 2-METHYL-, HEXYL ESTER

InChI

InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3

InChI Key

YUECNVSODFDKOQ-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CCCCCCOC(=O)C(C)CC

Molecular Weight¹

186.30

Other Names

• Butyric acid, 2-methyl-, hexyl ester
• Hexyl 2-methylbutyrate
• 2-Methylbutanoic acid, n-hexyl ester
• n-Hexyl 2-methyl butyrate
• n-Hexyl 2-methylbutanoate
• Hexyl 2-methylbutanoate

• 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.
• I_p : 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	0.6116		Relay (1.0) Calculated Property
ΔfH°gas	-603.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.09	kJ/mol	Joback Calculated Property
ΔvapH°	57.27	kJ/mol	Relay (1.0) Calculated Property
IE	9.56	eV	Relay (1.0) Calculated Property
log10WS	-3.42		Relay (1.0) Calculated Property
logPoct/wat	3.156		Crippen Calculated Property
McVol	173.290	ml/mol	McGowan Calculated Property
Pc	1956.14	kPa	Joback Calculated Property
Inp	[1190.00; 1283.00]
Inp	1240.00		NIST
Inp	1236.00		NIST
Inp	1224.00		NIST
Inp	1222.00		NIST
Inp	1228.00		NIST
Inp	1222.00		NIST
Inp	1224.00		NIST
Inp	1243.00		NIST
Inp	1223.00		NIST
Inp	1236.00		NIST
Inp	1227.00		NIST
Inp	1234.00		NIST
Inp	1236.00		NIST
Inp	1236.00		NIST
Inp	1247.00		NIST
Inp	1234.00		NIST
Inp	1243.00		NIST
Inp	1232.00		NIST
Inp	1228.00		NIST
Inp	1240.00		NIST
Inp	1237.30		NIST
Inp	Outlier 1204.00		NIST
Inp	Outlier 1195.00		NIST
Inp	1238.00		NIST
Inp	Outlier 1283.00		NIST
Inp	1240.00		NIST
Inp	1239.00		NIST
Inp	1236.00		NIST
Inp	1234.00		NIST
Inp	1239.00		NIST
Inp	1240.00		NIST
Inp	1221.00		NIST
Inp	1206.00		NIST
Inp	1234.00		NIST
Inp	1235.00		NIST
Inp	Outlier 1190.00		NIST
Inp	1235.00		NIST
Inp	1234.00		NIST
Inp	1237.00		NIST
Inp	1218.00		NIST
Inp	1224.00		NIST
Inp	1239.00		NIST
Inp	1239.00		NIST
Inp	1243.00		NIST
Inp	1222.00		NIST
Inp	1243.00		NIST
Inp	1224.00		NIST
Inp	1240.00		NIST
Inp	1233.00		NIST
Inp	1221.00		NIST
Inp	1221.00		NIST
Inp	1234.00		NIST
Inp	1234.00		NIST
Inp	1224.00		NIST
Inp	1234.00		NIST
Inp	1237.30		NIST
Inp	1239.00		NIST
Inp	1224.00		NIST
Inp	1234.00		NIST
Ip	[1415.00; 1443.00]
Ip	1431.00		NIST
Ip	1425.00		NIST
Ip	1415.00		NIST
Ip	1416.00		NIST
Ip	1438.00		NIST
Ip	1433.00		NIST
Ip	1429.00		NIST
Ip	1430.00		NIST
Ip	1418.00		NIST
Ip	1418.00		NIST
Ip	1418.00		NIST
Ip	1418.00		NIST
Ip	1443.00		NIST
Ip	1438.00		NIST
Ip	1436.00		NIST
Ip	1436.00		NIST
Ip	1433.00		NIST
Ip	1438.00		NIST
Ip	1436.00		NIST
Ip	1418.00		NIST
Ip	1436.00		NIST
Ip	1438.00		NIST
Ip	1438.00		NIST
Ip	1433.00		NIST
Ip	1433.00		NIST
Ip	1438.00		NIST
Ip	1418.00		NIST
Ip	1425.00		NIST
Ip	1431.00		NIST
Tboil	464.82	K	Relay (1.0) Calculated Property
Tc	666.23	K	Relay (1.0) Calculated Property
Tfus	208.87	K	Relay (1.0) Calculated Property
Vc	0.658	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	[254.86; 595.48]	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			1.66160e+01
Coefficient B			9.99960e-01
Coefficient C			-4.83200e-04
Coefficient D			6.21000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	254.86	J/mol×K	273.00	Calculated Property
Cp,gas	312.65	J/mol×K	353.78	Calculated Property
Cp,gas	365.00	J/mol×K	434.56	Calculated Property
Cp,gas	412.10	J/mol×K	515.33	Calculated Property
Cp,gas	454.15	J/mol×K	596.11	Calculated Property
Cp,gas	491.35	J/mol×K	676.89	Calculated Property
Cp,gas	523.88	J/mol×K	757.67	Calculated Property
Cp,gas	551.95	J/mol×K	838.44	Calculated Property
Cp,gas	575.75	J/mol×K	919.22	Calculated Property
Cp,gas	595.48	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0086813; 0.0002291]	Pa×s	[241.06; 476.39]	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			-1.21047e+01
Coefficient B			1.77374e+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.			241.06
Temperature range, max.			476.39
η	0.0086813	Pa×s	241.06	Calculated Property
η	0.0042255	Pa×s	267.21	Calculated Property
η	0.0023384	Pa×s	293.36	Calculated Property
η	0.0014257	Pa×s	319.50	Calculated Property
η	0.0009368	Pa×s	345.65	Calculated Property
η	0.0006530	Pa×s	371.80	Calculated Property
η	0.0004773	Pa×s	397.95	Calculated Property
η	0.0003626	Pa×s	424.09	Calculated Property
η	0.0002844	Pa×s	450.24	Calculated Property
η	0.0002291	Pa×s	476.39	Calculated Property

Similar Compounds

Find more compounds similar to BUTANOIC ACID, 2-METHYL-, HEXYL ESTER.

Sources

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

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