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

172.27

CAS

659-70-1

Other Names

• 3-Methylbutyl 3-methylbutyrate
• 3-Methylbutyl isovalerate
• 3-methylbutyl 3-methylbutanoate
• Apple essence
• Apple oil
• ISOAMYL ISOVALERATE
• Isoamyl 3-methylbutanoate
• Isoamyl 3-methylbutyrate
• Isoamyl valerianate
• Isopentyl 3-methylbutanoate
• Isopentyl 3-methylbutyrate
• Isopentyl alcohol, isovalerate
• Isopentyl isopentanoate
• Isopentyl isovalerate
• Isovaleric acid, 3-methylbutyl ester
• Isovaleric acid, isopentyl ester
• NSC 6565
• Solusterol
• iso-Amyl 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5531		Relay (1.0) Calculated Property
ΔfH°gas	-588.49	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.98	kJ/mol	Joback Calculated Property
ΔvapH°	53.40	kJ/mol	Relay (1.0) Calculated Property
IE	9.75	eV	Relay (1.0) Calculated Property
log10WS	-3.01		Relay (1.0) Calculated Property
logPoct/wat	2.622		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2149.31	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	1090.70		NIST
Inp	1105.00		NIST
Inp	1104.00		NIST
Inp	1087.00		NIST
Inp	1094.00		NIST
Ip	[1277.00; 1317.00]
Ip	1277.00		NIST
Ip	1280.00		NIST
Ip	1292.00		NIST
Ip	1294.00		NIST
Ip	1312.00		NIST
Ip	1312.00		NIST
Ip	1294.00		NIST
Ip	1285.00		NIST
Ip	1277.00		NIST
Ip	1296.00		NIST
Ip	1293.00		NIST
Ip	1304.00		NIST
Ip	1304.00		NIST
Ip	1304.00		NIST
Ip	1304.00		NIST
Ip	1304.00		NIST
Ip	1304.00		NIST
Ip	1304.00		NIST
Ip	1285.00		NIST
Ip	1285.00		NIST
Ip	1287.00		NIST
Ip	1285.00		NIST
Ip	1287.00		NIST
Ip	1285.00		NIST
Ip	Outlier 1317.00		NIST
Ip	1285.00		NIST
Ip	1285.00		NIST
Ip	1283.00		NIST
Ip	1285.00		NIST
Ip	1285.00		NIST
Ip	1280.00		NIST
Ip	1277.00		NIST
Ip	1285.00		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	642.23	K	Relay (1.0) Calculated Property
Tfus	194.24	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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
Cp,gas	[233.33; 544.42]	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			1.58430e+01
Coefficient B			9.10880e-01
Coefficient C			-4.32000e-04
Coefficient D			4.97000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	233.33	J/mol×K	273.00	Calculated Property
Cp,gas	286.22	J/mol×K	353.78	Calculated Property
Cp,gas	334.17	J/mol×K	434.56	Calculated Property
Cp,gas	377.33	J/mol×K	515.33	Calculated Property
Cp,gas	415.85	J/mol×K	596.11	Calculated Property
Cp,gas	449.89	J/mol×K	676.89	Calculated Property
Cp,gas	479.61	J/mol×K	757.67	Calculated Property
Cp,gas	505.17	J/mol×K	838.44	Calculated Property
Cp,gas	526.72	J/mol×K	919.22	Calculated Property
Cp,gas	544.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0162083; 0.0002220]	Pa×s	[214.79; 463.51]	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			-1.21179e+01
Coefficient B			1.71740e+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.			214.79
Temperature range, max.			463.51
η	0.0162083	Pa×s	214.79	Calculated Property
η	0.0065146	Pa×s	242.43	Calculated Property
η	0.0031554	Pa×s	270.06	Calculated Property
η	0.0017485	Pa×s	297.70	Calculated Property
η	0.0010711	Pa×s	325.33	Calculated Property
η	0.0007085	Pa×s	352.97	Calculated Property
η	0.0004976	Pa×s	380.60	Calculated Property
η	0.0003667	Pa×s	408.24	Calculated Property
η	0.0002808	Pa×s	435.87	Calculated Property
η	0.0002220	Pa×s	463.51	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[6.13e-05; 2207.26]	kPa	[215.00; 637.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			3.97023e+01
Coefficient B			-6.63821e+03
Coefficient C			-3.46649e+00
Coefficient D			1.97306e-06
Coefficient E			0.00000e+00
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
Pvap	[0.13; 100.82]	kPa	[300.00; 467.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.56470e+01
Coefficient B			-4.90889e+03
Coefficient C			-2.21010e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			300.00
Temperature range, max.			467.00
Pvap	0.13	kPa	300.00	Calculated Property
Pvap	0.40	kPa	318.56	Calculated Property
Pvap	1.07	kPa	337.11	Calculated Property
Pvap	2.54	kPa	355.67	Calculated Property
Pvap	5.51	kPa	374.22	Calculated Property
Pvap	11.07	kPa	392.78	Calculated Property
Pvap	20.81	kPa	411.33	Calculated Property
Pvap	36.93	kPa	429.89	Calculated Property
Pvap	62.37	kPa	448.44	Calculated Property
Pvap	100.82	kPa	467.00	Calculated Property

Similar Compounds

Find more compounds similar to BUTANOIC ACID, 3-METHYL-, 3-METHYLBUTYL ESTER.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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