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

• 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).
• 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°	-219.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-458.53	kJ/mol	Joback Calculated Property
ΔfusH°	15.74	kJ/mol	Joback Calculated Property
ΔvapH°	42.17	kJ/mol	Joback Calculated Property
log10WS	-1.79		Crippen Calculated Property
logPoct/wat	1.986		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2679.08	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	458.29	K	Joback Calculated Property
Tc	637.16	K	Joback Calculated Property
Tfus	237.08	K	Joback Calculated Property
Vc	0.501	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[279.83; 348.57]	J/mol×K	[458.29; 637.16]
Cp,gas	279.83	J/mol×K	458.29	Joback Calculated Property
Cp,gas	292.41	J/mol×K	488.10	Joback Calculated Property
Cp,gas	304.54	J/mol×K	517.91	Joback Calculated Property
Cp,gas	316.22	J/mol×K	547.72	Joback Calculated Property
Cp,gas	327.44	J/mol×K	577.53	Joback Calculated Property
Cp,gas	338.23	J/mol×K	607.34	Joback Calculated Property
Cp,gas	348.57	J/mol×K	637.16	Joback Calculated Property
η	[0.0002420; 0.0048246]	Pa×s	[237.08; 458.29]
η	0.0048246	Pa×s	237.08	Joback Calculated Property
η	0.0020946	Pa×s	273.95	Joback Calculated Property
η	0.0011084	Pa×s	310.82	Joback Calculated Property
η	0.0006713	Pa×s	347.69	Joback Calculated Property
η	0.0004476	Pa×s	384.55	Joback Calculated Property
η	0.0003204	Pa×s	421.42	Joback Calculated Property
η	0.0002420	Pa×s	458.29	Joback Calculated Property

Similar Compounds

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