Chemical Properties of Butanoic acid, 3-methyl-, hexyl ester (CAS 10032-13-0)

InChI

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

InChI Key

RSDDTPVXLMVLQE-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CCCCCCOC(=O)CC(C)C

Molecular Weight¹

186.29

CAS

10032-13-0

Other Names

• 3-Methylbutanoic acid hexyl ester
• 3-Methylbutyric acid hexyl ester
• Hexyl 3-methylbutanoate
• Hexyl 3-methylbutyrate
• Hexyl isopentanoate
• Hexyl isovalerate
• Isovaleric acid, hexyl ester
• n-Hexyl iso-valerate
• n-Hexyl isopentanoate

• 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	0.6203		Relay (1.0) Calculated Property
ΔfH°gas	-596.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.09	kJ/mol	Joback Calculated Property
ΔvapH°	56.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.67	eV	Relay (1.0) Calculated Property
log10WS	-3.52		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	[1204.00; 1245.00]
Inp	Outlier 1204.00		NIST
Inp	1243.00		NIST
Inp	1242.00		NIST
Inp	Outlier 1204.00		NIST
Inp	1245.00		NIST
Inp	1245.00		NIST
Inp	1222.00		NIST
Inp	1244.00		NIST
Inp	1242.00		NIST
Inp	1245.00		NIST
Inp	1244.00		NIST
Inp	1244.00		NIST
Inp	1240.00		NIST
Inp	1243.00		NIST
Inp	1224.00		NIST
Inp	1227.00		NIST
Inp	1224.00		NIST
Inp	1227.00		NIST
Inp	1226.00		NIST
Inp	1244.00		NIST
Inp	Outlier 1204.00		NIST
Inp	1225.00		NIST
Inp	1225.00		NIST
Inp	1244.00		NIST
Inp	1243.00		NIST
I	[1425.00; 1457.00]
I	1425.00		NIST
I	1425.00		NIST
I	1445.00		NIST
I	1430.00		NIST
I	1450.00		NIST
I	1447.00		NIST
I	1444.00		NIST
I	1430.00		NIST
I	1432.00		NIST
I	1457.00		NIST
I	1442.00		NIST
I	1430.00		NIST
Tboil	446.53	K	Relay (1.0) Calculated Property
Tc	661.41	K	Relay (1.0) Calculated Property
Tfus	202.87	K	Relay (1.0) Calculated Property
Vc	0.663	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	[408.63; 492.92]	J/mol×K	[509.06; 680.56]
Cp,gas	408.63	J/mol×K	509.06	Joback Calculated Property
Cp,gas	424.21	J/mol×K	537.64	Joback Calculated Property
Cp,gas	439.17	J/mol×K	566.23	Joback Calculated Property
Cp,gas	453.51	J/mol×K	594.81	Joback Calculated Property
Cp,gas	467.25	J/mol×K	623.39	Joback Calculated Property
Cp,gas	480.38	J/mol×K	651.97	Joback Calculated Property
Cp,gas	492.92	J/mol×K	680.56	Joback Calculated Property
η	[0.0001804; 0.0086813]	Pa×s	[241.06; 509.06]
η	0.0086813	Pa×s	241.06	Joback Calculated Property
η	0.0027481	Pa×s	285.73	Joback Calculated Property
η	0.0011873	Pa×s	330.39	Joback Calculated Property
η	0.0006264	Pa×s	375.06	Joback Calculated Property
η	0.0003787	Pa×s	419.73	Joback Calculated Property
η	0.0002522	Pa×s	464.39	Joback Calculated Property
η	0.0001804	Pa×s	509.06	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[368.52; 524.78]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.46887e+01
Coefficient B			-4.20028e+03
Coefficient C			-7.68560e+01
Temperature range, min.			368.52
Temperature range, max.			524.78
Pvap	1.33	kPa	368.52	Calculated Property
Pvap	2.99	kPa	385.88	Calculated Property
Pvap	6.17	kPa	403.24	Calculated Property
Pvap	11.82	kPa	420.61	Calculated Property
Pvap	21.27	kPa	437.97	Calculated Property
Pvap	36.26	kPa	455.33	Calculated Property
Pvap	59.00	kPa	472.69	Calculated Property
Pvap	92.15	kPa	490.06	Calculated Property
Pvap	138.84	kPa	507.42	Calculated Property
Pvap	202.65	kPa	524.78	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-methyl-, hexyl 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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