Chemical Properties of Hexanoic acid, 1-methylethyl ester (CAS 2311-46-8)

InChI

InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3

InChI Key

JSHDAORXSNJOBA-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCCCC(=O)OC(C)C

Molecular Weight¹

158.24

CAS

2311-46-8

Other Names

• Hexanoic acid, isopropyl ester
• Isopropyl hexanoate
• n-C5H11C(O)OCH(CH3)2
• n-Caproic acid isopropyl ester
• iso-Propyl n-hexanoate
• Isopropyl caproate

• 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).
• 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°	-211.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-479.17	kJ/mol	Joback Calculated Property
ΔfusH°	18.33	kJ/mol	Joback Calculated Property
ΔvapH°	44.40	kJ/mol	Joback Calculated Property
log10WS	-2.56		Crippen Calculated Property
logPoct/wat	2.518		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2431.44	kPa	Joback Calculated Property
Inp	[1008.00; 1046.00]
Inp	1022.00		NIST
Inp	1008.00		NIST
Inp	1020.00		NIST
Inp	1018.00		NIST
Inp	1008.00		NIST
Inp	1018.00		NIST
Inp	1026.00		NIST
Inp	Outlier 1046.00		NIST
Inp	1034.00		NIST
Inp	1034.00		NIST
Inp	1019.00		NIST
Inp	1021.00		NIST
Inp	1008.00		NIST
Inp	1021.00		NIST
Inp	1040.00		NIST
Inp	1034.00		NIST
Inp	1022.00		NIST
Inp	1008.00		NIST
Inp	1018.00		NIST
I	[1223.00; 1236.00]
I	1228.00		NIST
I	1236.00		NIST
I	1223.00		NIST
I	1228.00		NIST
I	1236.00		NIST
Tboil	481.17	K	Joback Calculated Property
Tc	658.49	K	Joback Calculated Property
Tfus	248.35	K	Joback Calculated Property
Vc	0.557	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[323.06; 397.15]	J/mol×K	[481.17; 658.49]
Cp,gas	323.06	J/mol×K	481.17	Joback Calculated Property
Cp,gas	336.66	J/mol×K	510.72	Joback Calculated Property
Cp,gas	349.76	J/mol×K	540.28	Joback Calculated Property
Cp,gas	362.35	J/mol×K	569.83	Joback Calculated Property
Cp,gas	374.44	J/mol×K	599.38	Joback Calculated Property
Cp,gas	386.04	J/mol×K	628.93	Joback Calculated Property
Cp,gas	397.15	J/mol×K	658.49	Joback Calculated Property
η	[0.0002272; 0.0047844]	Pa×s	[248.35; 481.17]
η	0.0047844	Pa×s	248.35	Joback Calculated Property
η	0.0020429	Pa×s	287.15	Joback Calculated Property
η	0.0010682	Pa×s	325.96	Joback Calculated Property
η	0.0006412	Pa×s	364.76	Joback Calculated Property
η	0.0004246	Pa×s	403.56	Joback Calculated Property
η	0.0003022	Pa×s	442.37	Joback Calculated Property
η	0.0002272	Pa×s	481.17	Joback Calculated Property
ΔvapH	51.60	kJ/mol	345.00	NIST

Similar Compounds

Find more compounds similar to Hexanoic acid, 1-methylethyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.