Chemical Properties of Propanoic acid, 2-methyl-, 1-methylethyl ester (CAS 617-50-5)

InChI

InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3

InChI Key

WVRPFQGZHKZCEB-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

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

Molecular Weight¹

130.18

CAS

617-50-5

Other Names

• ISO-PROPYL ISO-BUTYRATE
• Isobutyric acid, isopropyl ester
• Isopropyl 2-methylpropanoate
• Isopropyl isobutanoate
• Isopropyl isobutyrate
• UN 2406
• iso-C3H7C(O)OCH(CH3)2

• 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°	-230.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-443.17	kJ/mol	Joback Calculated Property
ΔfusH°	9.63	kJ/mol	Joback Calculated Property
ΔvapH°	39.56	kJ/mol	Joback Calculated Property
log10WS	-1.49		Crippen Calculated Property
logPoct/wat	1.594		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2992.59	kPa	Joback Calculated Property
Inp	[780.00; 785.00]
Inp	783.00		NIST
Inp	780.00		NIST
Inp	784.00		NIST
Inp	785.00		NIST
Inp	785.00		NIST
Inp	780.00		NIST
Inp	780.00		NIST
I	[959.00; 959.00]
I	959.00		NIST
I	959.00		NIST
Tboil	393.90	K	NIST
Tc	619.42	K	Joback Calculated Property
Tfus	210.81	K	Joback Calculated Property
Vc	0.440	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[238.81; 303.21]	J/mol×K	[434.97; 619.42]
Cp,gas	238.81	J/mol×K	434.97	Joback Calculated Property
Cp,gas	250.59	J/mol×K	465.71	Joback Calculated Property
Cp,gas	261.96	J/mol×K	496.45	Joback Calculated Property
Cp,gas	272.90	J/mol×K	527.19	Joback Calculated Property
Cp,gas	283.42	J/mol×K	557.94	Joback Calculated Property
Cp,gas	293.53	J/mol×K	588.68	Joback Calculated Property
Cp,gas	303.21	J/mol×K	619.42	Joback Calculated Property
η	[0.0002432; 0.0077039]	Pa×s	[210.81; 434.97]
η	0.0077039	Pa×s	210.81	Joback Calculated Property
η	0.0028076	Pa×s	248.17	Joback Calculated Property
η	0.0013326	Pa×s	285.53	Joback Calculated Property
η	0.0007515	Pa×s	322.89	Joback Calculated Property
η	0.0004773	Pa×s	360.25	Joback Calculated Property
η	0.0003301	Pa×s	397.61	Joback Calculated Property
η	0.0002432	Pa×s	434.97	Joback Calculated Property
ΔvapH	43.30	kJ/mol	325.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.14; 102.66]	kPa	[257.15; 394.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.07810e+02
Coefficient B			-8.48658e+03
Coefficient C			-1.39917e+01
Coefficient D			1.27287e-05
Temperature range, min.			257.15
Temperature range, max.			394.15
Pvap	0.14	kPa	257.15	Calculated Property
Pvap	0.42	kPa	272.37	Calculated Property
Pvap	1.15	kPa	287.59	Calculated Property
Pvap	2.76	kPa	302.82	Calculated Property
Pvap	5.99	kPa	318.04	Calculated Property
Pvap	11.96	kPa	333.26	Calculated Property
Pvap	22.22	kPa	348.48	Calculated Property
Pvap	38.87	kPa	363.71	Calculated Property
Pvap	64.57	kPa	378.93	Calculated Property
Pvap	102.66	kPa	394.15	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-methyl-, 1-methylethyl ester.

Sources

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

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