Chemical Properties of Butanoic acid, 3-methyl-, 1-methylethyl ester (CAS 32665-23-9)

InChI

InChI=1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3

InChI Key

ZOIRKXLFEHOVER-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CC(C)CC(=O)OC(C)C

Molecular Weight¹

144.21

CAS

32665-23-9

Other Names

• Isopropyl 3-methylbutanoate
• Isopropyl isopentanoate
• iso-Propyl iso-valerate
• isopropyl 3-methylbutyrate

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4675		Relay (1.0) Calculated Property
ΔfH°gas	-558.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.80	kJ/mol	Joback Calculated Property
ΔvapH°	44.84	kJ/mol	Relay (1.0) Calculated Property
IE	9.82	eV	Relay (1.0) Calculated Property
log10WS	-2.13		Relay (1.0) Calculated Property
logPoct/wat	1.984		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2589.85	kPa	Joback Calculated Property
Inp	[873.00; 904.00]
Inp	900.00		NIST
Inp	880.00		NIST
Inp	874.00		NIST
Inp	873.00		NIST
Inp	883.00		NIST
Inp	874.00		NIST
Inp	904.00		NIST
Inp	904.00		NIST
Inp	900.00		NIST
Inp	874.00		NIST
Inp	883.00		NIST
Inp	904.00		NIST
Inp	874.00		NIST
I	[1034.00; 1083.00]
I	1071.00		NIST
I	1034.00		NIST
I	1083.00		NIST
Tboil	141.80 ± 0.30	K	NIST
Tc	588.40	K	Relay (1.0) Calculated Property
Tfus	199.00	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[190.90; 441.24]	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			1.76610e+01
Coefficient B			7.20880e-01
Coefficient C			-3.23200e-04
Coefficient D			2.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	190.90	J/mol×K	273.00	Calculated Property
Cp,gas	233.39	J/mol×K	353.78	Calculated Property
Cp,gas	272.02	J/mol×K	434.56	Calculated Property
Cp,gas	306.87	J/mol×K	515.33	Calculated Property
Cp,gas	338.02	J/mol×K	596.11	Calculated Property
Cp,gas	365.57	J/mol×K	676.89	Calculated Property
Cp,gas	389.58	J/mol×K	757.67	Calculated Property
Cp,gas	410.14	J/mol×K	838.44	Calculated Property
Cp,gas	427.33	J/mol×K	919.22	Calculated Property
Cp,gas	441.24	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0193686; 0.0002315]	Pa×s	[192.25; 433.58]	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			-1.18977e+01
Coefficient B			1.52908e+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.			192.25
Temperature range, max.			433.58
η	0.0193686	Pa×s	192.25	Calculated Property
η	0.0073163	Pa×s	219.06	Calculated Property
η	0.0034174	Pa×s	245.88	Calculated Property
η	0.0018541	Pa×s	272.69	Calculated Property
η	0.0011223	Pa×s	299.51	Calculated Property
η	0.0007378	Pa×s	326.32	Calculated Property
η	0.0005169	Pa×s	353.14	Calculated Property
η	0.0003808	Pa×s	379.95	Calculated Property
η	0.0002921	Pa×s	406.76	Calculated Property
η	0.0002315	Pa×s	433.58	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[309.12; 469.16]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.32395e+01
Coefficient B			-3.27111e+03
Coefficient C			-5.65620e+01
Temperature range, min.			309.12
Temperature range, max.			469.16
Pvap	1.33	kPa	309.12	Calculated Property
Pvap	3.13	kPa	326.90	Calculated Property
Pvap	6.59	kPa	344.68	Calculated Property
Pvap	12.76	kPa	362.47	Calculated Property
Pvap	22.96	kPa	380.25	Calculated Property
Pvap	38.86	kPa	398.03	Calculated Property
Pvap	62.44	kPa	415.81	Calculated Property
Pvap	95.93	kPa	433.60	Calculated Property
Pvap	141.79	kPa	451.38	Calculated Property
Pvap	202.64	kPa	469.16	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-methyl-, 1-methylethyl 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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