Chemical Properties of Isobutyl isovalerate (CAS 589-59-3)

InChI

InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

InChI Key

KEBDNKNVCHQIJU-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CC(C)COC(=O)CC(C)C

Molecular Weight¹

158.24

CAS

589-59-3

Other Names

• 2-Methylpropyl 3-methylbutanoate
• 2-Methylpropyl 3-methylbutyrate
• 2-Methylpropyl isovalerate
• Butanoic acid, 3-methyl-, 2-methylpropyl ester
• Isobutyl 3-methylbutanoate
• Isobutyl 3-methylpropanoate
• Isobutyl isopentanoate
• Isovaleric acid, isobutyl ester
• NSC 6993

• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5249		Relay (1.0) Calculated Property
ΔfH°gas	-570.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.39	kJ/mol	Joback Calculated Property
ΔvapH°	49.27	kJ/mol	Relay (1.0) Calculated Property
IE	9.80	eV	Relay (1.0) Calculated Property
log10WS	-2.58		Relay (1.0) Calculated Property
logPoct/wat	2.232		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2354.20	kPa	Joback Calculated Property
Inp	[965.00; 1018.00]
Inp	985.00		NIST
Inp	989.00		NIST
Inp	994.00		NIST
Inp	Outlier 967.00		NIST
Inp	1005.00		NIST
Inp	Outlier 965.00		NIST
Inp	985.00		NIST
Inp	1006.00		NIST
Inp	1014.00		NIST
Inp	1006.00		NIST
Inp	989.00		NIST
Inp	1017.00		NIST
Inp	989.00		NIST
Inp	993.00		NIST
Inp	990.00		NIST
Inp	1018.00		NIST
Inp	1012.70		NIST
Inp	989.00		NIST
Inp	1003.00		NIST
Inp	985.00		NIST
Inp	989.00		NIST
Inp	991.00		NIST
Inp	988.00		NIST
Inp	991.00		NIST
Inp	1017.00		NIST
Inp	1005.00		NIST
Inp	1005.00		NIST
Inp	985.00		NIST
Inp	1004.00		NIST
Inp	1004.00		NIST
Inp	992.00		NIST
Ip	[1165.00; 1199.00]
Ip	1190.00		NIST
Ip	Outlier 1165.00		NIST
Ip	1167.00		NIST
Ip	1175.00		NIST
Ip	1191.00		NIST
Ip	1181.00		NIST
Ip	1198.00		NIST
Ip	1199.00		NIST
Ip	1199.00		NIST
Ip	1199.00		NIST
Ip	1199.00		NIST
Ip	1199.00		NIST
Ip	1199.00		NIST
Ip	1199.00		NIST
Ip	1199.00		NIST
Ip	1184.00		NIST
Ip	1198.00		NIST
Ip	Outlier 1165.00		NIST
Ip	1191.00		NIST
Ip	1199.00		NIST
Tboil	[168.10; 444.35]	K
Tboil	444.35 ± 0.30	K	NIST
Tboil	441.90 ± 0.50	K	NIST
Tboil	168.10 ± 0.30	K	NIST
Tc	[621.00; 621.40]	K
Tc	621.00	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Tc	621.40 ± 6.00	K	NIST
Tfus	196.42	K	Relay (1.0) Calculated Property
Vc	0.554	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[212.11; 492.83]	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			1.67520e+01
Coefficient B			8.15880e-01
Coefficient C			-3.77600e-04
Coefficient D			3.78000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.11	J/mol×K	273.00	Calculated Property
Cp,gas	259.81	J/mol×K	353.78	Calculated Property
Cp,gas	303.09	J/mol×K	434.56	Calculated Property
Cp,gas	342.10	J/mol×K	515.33	Calculated Property
Cp,gas	376.93	J/mol×K	596.11	Calculated Property
Cp,gas	407.73	J/mol×K	676.89	Calculated Property
Cp,gas	434.59	J/mol×K	757.67	Calculated Property
Cp,gas	457.65	J/mol×K	838.44	Calculated Property
Cp,gas	477.03	J/mol×K	919.22	Calculated Property
Cp,gas	492.83	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0178089; 0.0002558]	Pa×s	[203.52; 434.84]	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			-1.20039e+01
Coefficient B			1.62324e+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.			203.52
Temperature range, max.			434.84
η	0.0178089	Pa×s	203.52	Calculated Property
η	0.0072819	Pa×s	229.22	Calculated Property
η	0.0035659	Pa×s	254.92	Calculated Property
η	0.0019902	Pa×s	280.63	Calculated Property
η	0.0012249	Pa×s	306.33	Calculated Property
η	0.0008128	Pa×s	332.03	Calculated Property
η	0.0005720	Pa×s	357.73	Calculated Property
η	0.0004220	Pa×s	383.44	Calculated Property
η	0.0003235	Pa×s	409.14	Calculated Property
η	0.0002558	Pa×s	434.84	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.10]	kPa	[289.00; 441.90]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54239e+01
Coefficient B			-4.34288e+03
Coefficient C			-4.00710e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			289.00
Temperature range, max.			441.90
Pvap	0.13	kPa	289.00	Calculated Property
Pvap	0.40	kPa	305.99	Calculated Property
Pvap	1.08	kPa	322.98	Calculated Property
Pvap	2.57	kPa	339.97	Calculated Property
Pvap	5.58	kPa	356.96	Calculated Property
Pvap	11.20	kPa	373.94	Calculated Property
Pvap	21.03	kPa	390.93	Calculated Property
Pvap	37.26	kPa	407.92	Calculated Property
Pvap	62.74	kPa	424.91	Calculated Property
Pvap	101.10	kPa	441.90	Calculated Property

Similar Compounds

Find more compounds similar to Isobutyl isovalerate.

Sources

• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 ChEDL chemicals 1.5.2, from Kudchadker, A. P.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols. J. Chem. Eng. Data 2001, 46, 457-479.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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