Chemical Properties of Heptanoic acid, 3-methylbutyl ester (CAS 109-25-1)

InChI

InChI=1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3

InChI Key

AFCXVDRTNQNGHS-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCCCC(=O)OCCC(C)C

Molecular Weight¹

200.32

CAS

109-25-1

Other Names

• iso-Amyl n-heptanoate
• 3-Methylbutyl heptanoate

• ω : Acentric Factor.
• 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).
• 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).
• 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	0.6536		Relay (1.0) Calculated Property
ΔfG°	-262.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-620.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.68	kJ/mol	Joback Calculated Property
ΔvapH°	61.97	kJ/mol	Relay (1.0) Calculated Property
IE	9.65	eV	Relay (1.0) Calculated Property
log10WS	-3.86		Relay (1.0) Calculated Property
logPoct/wat	3.546		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1800.03	kPa	Joback Calculated Property
Inp	[1333.00; 1334.00]
Inp	1333.00		NIST
Inp	1334.00		NIST
Inp	1334.00		NIST
Inp	1333.00		NIST
I	[1548.00; 1552.00]
I	1548.00		NIST
I	1552.00		NIST
I	1548.00		NIST
I	1552.00		NIST
Tboil	499.14	K	Relay (1.0) Calculated Property
Tc	677.43	K	Relay (1.0) Calculated Property
Tfus	208.67	K	Relay (1.0) Calculated Property
Vc	0.718	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[457.18; 545.12]	J/mol×K	[531.94; 702.17]
Cp,gas	457.18	J/mol×K	531.94	Joback Calculated Property
Cp,gas	473.46	J/mol×K	560.31	Joback Calculated Property
Cp,gas	489.08	J/mol×K	588.68	Joback Calculated Property
Cp,gas	504.05	J/mol×K	617.06	Joback Calculated Property
Cp,gas	518.37	J/mol×K	645.43	Joback Calculated Property
Cp,gas	532.05	J/mol×K	673.80	Joback Calculated Property
Cp,gas	545.12	J/mol×K	702.17	Joback Calculated Property
η	[0.0001634; 0.0079988]	Pa×s	[252.33; 531.94]
η	0.0079988	Pa×s	252.33	Joback Calculated Property
η	0.0025225	Pa×s	298.93	Joback Calculated Property
η	0.0010860	Pa×s	345.53	Joback Calculated Property
η	0.0005713	Pa×s	392.13	Joback Calculated Property
η	0.0003444	Pa×s	438.74	Joback Calculated Property
η	0.0002289	Pa×s	485.34	Joback Calculated Property
η	0.0001634	Pa×s	531.94	Joback Calculated Property

Similar Compounds

Find more compounds similar to Heptanoic acid, 3-methylbutyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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