Chemical Properties of Butanoic acid, 3-methyl-, 3-methylbutyl ester (CAS 659-70-1)

InChI

InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3

InChI Key

XINCECQTMHSORG-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CC(C)CCOC(=O)CC(C)C

Molecular Weight¹

172.26

CAS

659-70-1

Other Names

• 3-Methylbutyl 3-methylbutyrate
• 3-Methylbutyl isovalerate
• 3-methylbutyl 3-methylbutanoate
• Apple essence
• Apple oil
• ISOAMYL ISOVALERATE
• ISOAMYL VALERIANATE
• ISOPENTYL 3-METHYLBUTYRATE
• Isoamyl 3-methylbutanoate
• Isoamyl 3-methylbutyrate
• Isopentyl 3-methylbutanoate
• Isopentyl alcohol, isovalerate
• Isopentyl isopentanoate
• Isopentyl isovalerate
• Isovaleric acid, 3-methylbutyl ester
• Isovaleric acid, isopentyl ester
• NSC 6565
• Solusterol
• iso-Amyl 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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°	-205.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-505.09	kJ/mol	Joback Calculated Property
ΔfusH°	17.40	kJ/mol	Joback Calculated Property
ΔvapH°	46.23	kJ/mol	Joback Calculated Property
log10WS	-2.39		Crippen Calculated Property
logPoct/wat	2.622		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2233.41	kPa	Joback Calculated Property
Inp	[1070.00; 1110.00]
Inp	1090.70		NIST
Inp	1081.00		NIST
Inp	1088.00		NIST
Inp	1105.00		NIST
Inp	1103.00		NIST
Inp	1103.00		NIST
Inp	1103.00		NIST
Inp	1103.00		NIST
Inp	1104.00		NIST
Inp	1094.00		NIST
Inp	1094.00		NIST
Inp	1105.00		NIST
Inp	1103.00		NIST
Inp	1081.00		NIST
Inp	1087.00		NIST
Inp	1105.00		NIST
Inp	1104.00		NIST
Inp	1104.00		NIST
Inp	1101.00		NIST
Inp	1094.00		NIST
Inp	1105.00		NIST
Inp	1109.00		NIST
Inp	1100.00		NIST
Inp	1095.00		NIST
Inp	1107.50		NIST
Inp	1108.00		NIST
Inp	1103.00		NIST
Inp	1107.00		NIST
Inp	1091.00		NIST
Inp	1102.00		NIST
Inp	1102.00		NIST
Inp	1093.00		NIST
Inp	Outlier 1070.00		NIST
Inp	1103.00		NIST
Inp	1086.00		NIST
Inp	1106.40		NIST
Inp	1110.00		NIST
Inp	1107.00		NIST
Inp	1108.00		NIST
Inp	1103.00		NIST
Inp	1105.00		NIST
Inp	1106.00		NIST
Inp	1092.00		NIST
Inp	1085.00		NIST
Inp	1090.00		NIST
Inp	1085.00		NIST
Inp	1090.00		NIST
Inp	1088.00		NIST
Inp	1105.00		NIST
Inp	1108.00		NIST
Inp	1104.00		NIST
Inp	1103.00		NIST
Inp	1107.00		NIST
Inp	1081.00		NIST
Inp	1103.00		NIST
Inp	1110.00		NIST
Inp	1103.00		NIST
Inp	1103.00		NIST
Inp	1101.00		NIST
Inp	1103.00		NIST
Inp	1092.00		NIST
Inp	1080.00		NIST
Inp	1080.00		NIST
Inp	1087.00		NIST
Inp	1094.00		NIST
Inp	1090.70		NIST
I	[1277.00; 1317.00]
I	1277.00		NIST
I	1280.00		NIST
I	1292.00		NIST
I	1294.00		NIST
I	1312.00		NIST
I	1312.00		NIST
I	1294.00		NIST
I	1285.00		NIST
I	1277.00		NIST
I	1296.00		NIST
I	1293.00		NIST
I	1304.00		NIST
I	1304.00		NIST
I	1304.00		NIST
I	1304.00		NIST
I	1304.00		NIST
I	1304.00		NIST
I	1304.00		NIST
I	1285.00		NIST
I	1285.00		NIST
I	1287.00		NIST
I	1285.00		NIST
I	1287.00		NIST
I	1285.00		NIST
I	Outlier 1317.00		NIST
I	1285.00		NIST
I	1285.00		NIST
I	1283.00		NIST
I	1285.00		NIST
I	1285.00		NIST
I	1280.00		NIST
I	1285.00		NIST
I	1277.00		NIST
Tboil	[463.60; 467.15]	K
Tboil	463.60	K	NIST
Tboil	465.85 ± 0.30	K	NIST
Tboil	466.70 ± 0.50	K	NIST
Tboil	467.15 ± 1.50	K	NIST
Tc	682.96	K	Joback Calculated Property
Tfus	244.62	K	Joback Calculated Property
Vc	0.608	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[368.51; 449.08]	J/mol×K	[503.61; 682.96]
Cp,gas	368.51	J/mol×K	503.61	Joback Calculated Property
Cp,gas	383.39	J/mol×K	533.50	Joback Calculated Property
Cp,gas	397.67	J/mol×K	563.39	Joback Calculated Property
Cp,gas	411.38	J/mol×K	593.28	Joback Calculated Property
Cp,gas	424.51	J/mol×K	623.18	Joback Calculated Property
Cp,gas	437.08	J/mol×K	653.07	Joback Calculated Property
Cp,gas	449.08	J/mol×K	682.96	Joback Calculated Property
η	[0.0001994; 0.0070487]	Pa×s	[244.62; 503.61]
η	0.0070487	Pa×s	244.62	Joback Calculated Property
η	0.0024917	Pa×s	287.79	Joback Calculated Property
η	0.0011553	Pa×s	330.95	Joback Calculated Property
η	0.0006396	Pa×s	374.12	Joback Calculated Property
η	0.0004002	Pa×s	417.28	Joback Calculated Property
η	0.0002734	Pa×s	460.44	Joback Calculated Property
η	0.0001994	Pa×s	503.61	Joback Calculated Property
ΔvapH	[46.40; 47.20]	kJ/mol	[383.50; 410.00]
ΔvapH	47.20	kJ/mol	383.50	NIST
ΔvapH	46.40	kJ/mol	410.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[6.13e-05; 2207.26]	kPa	[215.00; 637.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			3.97023e+01
Coefficient B			-6.63821e+03
Coefficient C			-3.46649e+00
Coefficient D			1.97306e-06
Temperature range, min.			215.00
Temperature range, max.			637.00
Pvap	6.13e-05	kPa	215.00	Calculated Property
Pvap	8.14e-03	kPa	261.89	Calculated Property
Pvap	0.23	kPa	308.78	Calculated Property
Pvap	2.52	kPa	355.67	Calculated Property
Pvap	15.49	kPa	402.56	Calculated Property
Pvap	63.92	kPa	449.44	Calculated Property
Pvap	199.63	kPa	496.33	Calculated Property
Pvap	509.87	kPa	543.22	Calculated Property
Pvap	1122.14	kPa	590.11	Calculated Property
Pvap	2207.26	kPa	637.00	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-methyl-, 3-methylbutyl ester.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.