Chemical Properties of Isopropyl butyrate (CAS 638-11-9)

InChI

InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3

InChI Key

FFOPEPMHKILNIT-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCCC(=O)OC(C)C

Molecular Weight¹

130.18

CAS

638-11-9

Other Names

• 1-Methylethyl butanoate
• 2-Propyl butanoate
• Butanoic acid, 1-methylethyl ester
• Butyric acid, isopropyl ester
• Isopropyl butanoate
• Isopropyl n-butyrate
• UN 2405
• n-Butyric acid isopropyl ester
• n-C3H7C(O)OCH(CH3)2

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4547		Relay (1.0) Calculated Property
ΔcH°liquid	-4184.40	kJ/mol	NIST
ΔfH°gas	-528.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.73	kJ/mol	Joback Calculated Property
ΔvapH°	43.06	kJ/mol	Relay (1.0) Calculated Property
IE	9.90	eV	Relay (1.0) Calculated Property
log10WS	-1.63		Relay (1.0) Calculated Property
logPoct/wat	1.738		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2838.39	kPa	Joback Calculated Property
Inp	[779.00; 855.00]
Inp	827.60		NIST
Inp	821.00		NIST
Inp	814.00		NIST
Inp	831.00		NIST
Inp	836.00		NIST
Inp	826.00		NIST
Inp	826.00		NIST
Inp	826.00		NIST
Inp	Outlier 779.00		NIST
Inp	820.00		NIST
Inp	823.00		NIST
Inp	823.00		NIST
Inp	822.00		NIST
Inp	823.00		NIST
Inp	834.00		NIST
Inp	834.00		NIST
Inp	826.00		NIST
Inp	820.00		NIST
Inp	842.00		NIST
Inp	855.00		NIST
Inp	816.00		NIST
Inp	848.00		NIST
Inp	823.00		NIST
Inp	837.00		NIST
Inp	837.00		NIST
Inp	843.00		NIST
Inp	842.00		NIST
Inp	834.00		NIST
Inp	842.00		NIST
Inp	825.00		NIST
Inp	825.00		NIST
Inp	820.00		NIST
Inp	825.00		NIST
Inp	847.00		NIST
Inp	842.00		NIST
Inp	828.00		NIST
Inp	842.00		NIST
Inp	837.00		NIST
I	[1024.00; 1090.00]
I	Outlier 1090.00		NIST
I	1060.00		NIST
I	1058.00		NIST
I	1036.00		NIST
I	1050.00		NIST
I	1043.00		NIST
I	1024.00		NIST
I	1046.00		NIST
I	1051.00		NIST
I	1039.00		NIST
I	1030.00		NIST
I	1028.00		NIST
I	1042.00		NIST
I	1030.00		NIST
I	1043.00		NIST
I	1028.00		NIST
Tboil	[401.15; 404.65]	K
Tboil	403.70	K	NIST
Tboil	404.65 ± 1.00	K	NIST
Tboil	401.15 ± 1.00	K	NIST
Tboil	403.45 ± 2.00	K	NIST
Tc	571.97	K	Relay (1.0) Calculated Property
Tfus	188.98	K	Relay (1.0) Calculated Property
Vc	0.457	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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[233.86; 297.91]	J/mol×K	[417.54; 594.25]
Cp,gas	233.86	J/mol×K	417.54	Joback Calculated Property
Cp,gas	245.60	J/mol×K	446.99	Joback Calculated Property
Cp,gas	256.91	J/mol×K	476.44	Joback Calculated Property
Cp,gas	267.79	J/mol×K	505.90	Joback Calculated Property
Cp,gas	278.25	J/mol×K	535.35	Joback Calculated Property
Cp,gas	288.29	J/mol×K	564.80	Joback Calculated Property
Cp,gas	297.91	J/mol×K	594.25	Joback Calculated Property
η	[0.0002434; 0.0106922]	Pa×s	[195.98; 417.54]
η	0.0106922	Pa×s	195.98	Joback Calculated Property
η	0.0034531	Pa×s	232.91	Joback Calculated Property
η	0.0015195	Pa×s	269.83	Joback Calculated Property
η	0.0008147	Pa×s	306.76	Joback Calculated Property
η	0.0004995	Pa×s	343.69	Joback Calculated Property
η	0.0003367	Pa×s	380.61	Joback Calculated Property
η	0.0002434	Pa×s	417.54	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[299.92; 429.01]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49071e+01
Coefficient B			-3.60451e+03
Coefficient C			-5.33650e+01
Temperature range, min.			299.92
Temperature range, max.			429.01
Pvap	1.33	kPa	299.92	Calculated Property
Pvap	2.98	kPa	314.26	Calculated Property
Pvap	6.12	kPa	328.61	Calculated Property
Pvap	11.70	kPa	342.95	Calculated Property
Pvap	21.06	kPa	357.29	Calculated Property
Pvap	35.94	kPa	371.64	Calculated Property
Pvap	58.57	kPa	385.98	Calculated Property
Pvap	91.67	kPa	400.32	Calculated Property
Pvap	138.47	kPa	414.67	Calculated Property
Pvap	202.67	kPa	429.01	Calculated Property

Similar Compounds

Find more compounds similar to Isopropyl butyrate.

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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