Chemical Properties of Pentanoic acid, 3-methyl-, ethyl ester (CAS 5870-68-8)

InChI

InChI=1S/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3

InChI Key

TXAWGHYFBQBVNK-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCOC(=O)CC(C)CC

Molecular Weight¹

144.21

CAS

5870-68-8

Other Names

• Valeric acid, 3-methyl-, ethyl ester
• Ethyl «beta»-methylvalerate
• Ethyl 3-methylpentanoate
• 3-Methylpentanoic acid, ethyl ester
• ethyl 3-methylvalerate

• 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	0.4704		Relay (1.0) Calculated Property
ΔfG°	-296.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-546.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.32	kJ/mol	Joback Calculated Property
ΔvapH°	47.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.81	eV	Relay (1.0) Calculated Property
log10WS	-2.17		Relay (1.0) Calculated Property
logPoct/wat	1.986		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2568.89	kPa	Joback Calculated Property
Inp	[940.30; 1004.00]
Inp	960.00		NIST
Inp	940.30		NIST
Inp	Outlier 1004.00		NIST
Inp	960.00		NIST
Inp	960.00		NIST
Inp	960.00		NIST
Inp	960.00		NIST
I	[1168.00; 1185.00]
I	1181.00		NIST
I	1184.00		NIST
I	1168.00		NIST
I	1182.00		NIST
I	1185.00		NIST
I	1185.00		NIST
I	1181.00		NIST
I	1168.00		NIST
I	1184.00		NIST
Tboil	402.53	K	Relay (1.0) Calculated Property
Tc	608.70	K	Relay (1.0) Calculated Property
Tfus	184.50	K	Relay (1.0) Calculated Property
Vc	0.482	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[274.41; 344.48]	J/mol×K	[440.42; 615.93]
Cp,gas	274.41	J/mol×K	440.42	Joback Calculated Property
Cp,gas	287.29	J/mol×K	469.67	Joback Calculated Property
Cp,gas	299.68	J/mol×K	498.92	Joback Calculated Property
Cp,gas	311.59	J/mol×K	528.18	Joback Calculated Property
Cp,gas	323.02	J/mol×K	557.43	Joback Calculated Property
Cp,gas	333.99	J/mol×K	586.68	Joback Calculated Property
Cp,gas	344.48	J/mol×K	615.93	Joback Calculated Property
η	[0.0002299; 0.0103762]	Pa×s	[207.25; 440.42]
η	0.0103762	Pa×s	207.25	Joback Calculated Property
η	0.0033312	Pa×s	246.11	Joback Calculated Property
η	0.0014580	Pa×s	284.97	Joback Calculated Property
η	0.0007781	Pa×s	323.83	Joback Calculated Property
η	0.0004750	Pa×s	362.70	Joback Calculated Property
η	0.0003191	Pa×s	401.56	Joback Calculated Property
η	0.0002299	Pa×s	440.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 3-methyl-, ethyl ester.

Sources

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

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