Chemical Properties of Butanoic acid, 3-methyl-, butyl ester (CAS 109-19-3)

InChI

InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3

InChI Key

AYWJSCLAAPJZEF-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCCOC(=O)CC(C)C

Molecular Weight¹

158.24

CAS

109-19-3

Other Names

• 1-Butyl isovalerate
• 3-Methylbutyric acid butyl ester
• Butyl 3-methylbutyrate
• Butyl isopentanoate
• Butyl isovalerate
• Butyl isovalerianate
• Isovaleric acid, butyl ester
• NSC 6187
• butyl 3-methylbutanoate
• n-Butyl 3-methylbutanoate
• n-Butyl isopentanoate
• n-Butyl isovalerate

• 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	0.5425		Relay (1.0) Calculated Property
ΔfH°gas	-556.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.91	kJ/mol	Joback Calculated Property
ΔvapH°	48.81	kJ/mol	Relay (1.0) Calculated Property
IE	9.74	eV	Relay (1.0) Calculated Property
log10WS	-2.54		Relay (1.0) Calculated Property
logPoct/wat	2.376		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2336.03	kPa	Joback Calculated Property
Inp	[1006.00; 1048.00]
Inp	1048.00		NIST
Inp	1029.00		NIST
Inp	1021.00		NIST
Inp	1043.00		NIST
Inp	1045.00		NIST
Inp	1039.00		NIST
Inp	1030.00		NIST
Inp	1021.00		NIST
Inp	1028.00		NIST
Inp	1030.00		NIST
Inp	1035.00		NIST
Inp	1008.00		NIST
Inp	1006.00		NIST
Inp	1021.00		NIST
Inp	1048.00		NIST
Inp	1044.00		NIST
Inp	1047.00		NIST
Inp	1010.00		NIST
Inp	1006.00		NIST
Inp	1038.00		NIST
Inp	1042.00		NIST
Inp	1028.00		NIST
Inp	1029.00		NIST
Inp	1028.00		NIST
Inp	1029.00		NIST
Inp	1048.00		NIST
Inp	1048.00		NIST
Inp	1021.00		NIST
Inp	1047.00		NIST
Inp	1021.00		NIST
Inp	1006.00		NIST
Inp	1029.00		NIST
Inp	1030.00		NIST
Inp	1047.00		NIST
Inp	1028.00		NIST
Inp	1035.00		NIST
I	[1242.00; 1303.00]
I	1278.00		NIST
I	Outlier 1303.00		NIST
I	1270.00		NIST
I	1264.00		NIST
I	1246.00		NIST
I	1271.00		NIST
I	1250.00		NIST
I	1259.00		NIST
I	1295.00		NIST
I	1252.00		NIST
I	1259.00		NIST
I	1242.00		NIST
I	1259.00		NIST
I	1259.00		NIST
I	1250.00		NIST
I	1259.00		NIST
I	1271.00		NIST
I	1278.00		NIST
Tboil	175.70 ± 0.30	K	NIST
Tc	623.61	K	Relay (1.0) Calculated Property
Tfus	182.78	K	Relay (1.0) Calculated Property
Vc	0.552	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	[317.13; 392.55]	J/mol×K	[463.30; 637.50]
Cp,gas	317.13	J/mol×K	463.30	Joback Calculated Property
Cp,gas	331.02	J/mol×K	492.33	Joback Calculated Property
Cp,gas	344.38	J/mol×K	521.37	Joback Calculated Property
Cp,gas	357.20	J/mol×K	550.40	Joback Calculated Property
Cp,gas	369.50	J/mol×K	579.43	Joback Calculated Property
Cp,gas	381.28	J/mol×K	608.47	Joback Calculated Property
Cp,gas	392.55	J/mol×K	637.50	Joback Calculated Property
η	[0.0002144; 0.0099060]	Pa×s	[218.52; 463.30]
η	0.0099060	Pa×s	218.52	Joback Calculated Property
η	0.0031636	Pa×s	259.32	Joback Calculated Property
η	0.0013780	Pa×s	300.11	Joback Calculated Property
η	0.0007323	Pa×s	340.91	Joback Calculated Property
η	0.0004455	Pa×s	381.71	Joback Calculated Property
η	0.0002983	Pa×s	422.50	Joback Calculated Property
η	0.0002144	Pa×s	463.30	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[336.52; 486.31]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.43933e+01
Coefficient B			-3.81960e+03
Coefficient C			-6.57360e+01
Temperature range, min.			336.52
Temperature range, max.			486.31
Pvap	1.33	kPa	336.52	Calculated Property
Pvap	3.02	kPa	353.16	Calculated Property
Pvap	6.24	kPa	369.81	Calculated Property
Pvap	11.98	kPa	386.45	Calculated Property
Pvap	21.57	kPa	403.09	Calculated Property
Pvap	36.73	kPa	419.74	Calculated Property
Pvap	59.62	kPa	436.38	Calculated Property
Pvap	92.84	kPa	453.02	Calculated Property
Pvap	139.38	kPa	469.67	Calculated Property
Pvap	202.64	kPa	486.31	Calculated Property

Similar Compounds

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