Chemical Properties of Pentanoic acid, 4-methyl-, ethyl ester (CAS 25415-67-2)

InChI

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

InChI Key

OFQRUTMGVBMTFQ-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCOC(=O)CCC(C)C

Molecular Weight¹

144.21

CAS

25415-67-2

Other Names

• 4-Methylvaleric acid, ethyl ester
• Ethyl 4-methylpentanoate
• Ethyl 4-methylvalerate
• Ethyl isocaproate
• Ethyl isohexanoate
• Valeric acid, 4-methyl-, ethyl ester

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• 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
ω	0.4798		Relay (1.0) Calculated Property
ΔfG°	-296.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-544.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.32	kJ/mol	Joback Calculated Property
ΔvapH°	48.31	kJ/mol	Relay (1.0) Calculated Property
IE	9.79	eV	Relay (1.0) Calculated Property
log10WS	-2.11		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	[943.00; 1000.00]
Inp	948.00		NIST
Inp	943.00		NIST
Inp	947.00		NIST
Inp	943.00		NIST
Inp	969.00		NIST
Inp	969.00		NIST
Inp	967.00		NIST
Inp	968.00		NIST
Inp	Outlier 1000.00		NIST
Inp	963.00		NIST
Inp	951.00		NIST
Inp	951.00		NIST
Inp	951.00		NIST
Inp	968.00		NIST
Inp	969.00		NIST
Inp	969.00		NIST
Inp	943.00		NIST
Inp	951.00		NIST
Inp	943.00		NIST
Inp	Outlier 1000.00		NIST
Inp	969.00		NIST
Inp	948.00		NIST
Inp	968.00		NIST
I	[1173.00; 1206.00]
I	1204.00		NIST
I	1197.00		NIST
I	1206.00		NIST
I	1189.00		NIST
I	1180.00		NIST
I	1173.00		NIST
I	1181.00		NIST
I	1181.00		NIST
I	1181.00		NIST
I	1190.00		NIST
I	1193.00		NIST
I	1193.00		NIST
I	1197.00		NIST
I	1181.00		NIST
I	1204.00		NIST
I	1190.00		NIST
I	1180.00		NIST
I	1197.00		NIST
Tboil	419.90	K	Relay (1.0) Calculated Property
Tc	604.07	K	Relay (1.0) Calculated Property
Tfus	191.62	K	Relay (1.0) Calculated Property
Vc	0.492	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[191.21; 440.70]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.93430e+01
Coefficient B			7.14960e-01
Coefficient C			-3.20000e-04
Coefficient D			2.64000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	191.21	J/mol×K	273.00	Calculated Property
Cp,gas	233.40	J/mol×K	353.78	Calculated Property
Cp,gas	271.77	J/mol×K	434.56	Calculated Property
Cp,gas	306.42	J/mol×K	515.33	Calculated Property
Cp,gas	337.42	J/mol×K	596.11	Calculated Property
Cp,gas	364.86	J/mol×K	676.89	Calculated Property
Cp,gas	388.83	J/mol×K	757.67	Calculated Property
Cp,gas	409.40	J/mol×K	838.44	Calculated Property
Cp,gas	426.67	J/mol×K	919.22	Calculated Property
Cp,gas	440.70	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0103762; 0.0002473]	Pa×s	[207.25; 431.15]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.17637e+01
Coefficient B			1.49126e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			207.25
Temperature range, max.			431.15
η	0.0103762	Pa×s	207.25	Calculated Property
η	0.0047987	Pa×s	232.13	Calculated Property
η	0.0025766	Pa×s	257.01	Calculated Property
η	0.0015440	Pa×s	281.88	Calculated Property
η	0.0010054	Pa×s	306.76	Calculated Property
η	0.0006981	Pa×s	331.64	Calculated Property
η	0.0005101	Pa×s	356.52	Calculated Property
η	0.0003883	Pa×s	381.40	Calculated Property
η	0.0003056	Pa×s	406.28	Calculated Property
η	0.0002473	Pa×s	431.15	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[325.92; 462.75]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49867e+01
Coefficient B			-3.87351e+03
Coefficient C			-6.24000e+01
Temperature range, min.			325.92
Temperature range, max.			462.75
Pvap	1.33	kPa	325.92	Calculated Property
Pvap	2.97	kPa	341.12	Calculated Property
Pvap	6.10	kPa	356.33	Calculated Property
Pvap	11.66	kPa	371.53	Calculated Property
Pvap	20.98	kPa	386.73	Calculated Property
Pvap	35.82	kPa	401.94	Calculated Property
Pvap	58.41	kPa	417.14	Calculated Property
Pvap	91.48	kPa	432.34	Calculated Property
Pvap	138.30	kPa	447.55	Calculated Property
Pvap	202.63	kPa	462.75	Calculated Property
Pvap	[0.13; 100.26]	kPa	[284.00; 433.60]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54188e+01
Coefficient B			-4.25424e+03
Coefficient C			-4.00920e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			284.00
Temperature range, max.			433.60
Pvap	0.13	kPa	284.00	Calculated Property
Pvap	0.40	kPa	300.62	Calculated Property
Pvap	1.07	kPa	317.24	Calculated Property
Pvap	2.55	kPa	333.87	Calculated Property
Pvap	5.55	kPa	350.49	Calculated Property
Pvap	11.13	kPa	367.11	Calculated Property
Pvap	20.88	kPa	383.73	Calculated Property
Pvap	36.97	kPa	400.36	Calculated Property
Pvap	62.24	kPa	416.98	Calculated Property
Pvap	100.26	kPa	433.60	Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 4-methyl-, ethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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