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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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
ΔfG°	-211.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-479.17	kJ/mol	Joback Calculated Property
ΔfusH°	18.33	kJ/mol	Joback Calculated Property
ΔvapH°	44.40	kJ/mol	Joback Calculated Property
log10WS	-2.21		Crippen Calculated Property
logPoct/wat	2.376		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2431.44	kPa	Joback Calculated Property
Inp	[1006.00; 1048.00]
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	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	1048.00		NIST
Inp	1029.00		NIST
Inp	1030.00		NIST
Inp	1035.00		NIST
Inp	1047.00		NIST
Inp	1028.00		NIST
Inp	1006.00		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	1259.00		NIST
I	1271.00		NIST
I	1250.00		NIST
I	1278.00		NIST
Tboil	175.70 ± 0.30	K	NIST
Tc	658.49	K	Joback Calculated Property
Tfus	248.35	K	Joback Calculated Property
Vc	0.557	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[323.06; 397.15]	J/mol×K	[481.17; 658.49]
Cp,gas	323.06	J/mol×K	481.17	Joback Calculated Property
Cp,gas	336.66	J/mol×K	510.72	Joback Calculated Property
Cp,gas	349.76	J/mol×K	540.28	Joback Calculated Property
Cp,gas	362.35	J/mol×K	569.83	Joback Calculated Property
Cp,gas	374.44	J/mol×K	599.38	Joback Calculated Property
Cp,gas	386.04	J/mol×K	628.93	Joback Calculated Property
Cp,gas	397.15	J/mol×K	658.49	Joback Calculated Property
η	[0.0002272; 0.0047844]	Pa×s	[248.35; 481.17]
η	0.0047844	Pa×s	248.35	Joback Calculated Property
η	0.0020429	Pa×s	287.15	Joback Calculated Property
η	0.0010682	Pa×s	325.96	Joback Calculated Property
η	0.0006412	Pa×s	364.76	Joback Calculated Property
η	0.0004246	Pa×s	403.56	Joback Calculated Property
η	0.0003022	Pa×s	442.37	Joback Calculated Property
η	0.0002272	Pa×s	481.17	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[336.52; 486.31]	The Yaw...
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

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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