Chemical Properties of Butanoic acid, 3-methyl-, propyl ester (CAS 557-00-6)

InChI

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

InChI Key

LSJMDWFAADPNAX-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCCOC(=O)CC(C)C

Molecular Weight¹

144.21

CAS

557-00-6

Other Names

• 3-Methylbutanoic acid, propyl ester
• 3-methyl propyl butanoate
• Isovaleric acid, propyl ester
• Propyl 3-methylbutanoate
• Propyl 3-methylbutyrate
• Propyl isopentanoate
• Propyl isovalerate
• n-Propyl iso-valerate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4996		Relay (1.0) Calculated Property
ΔfH°gas	-536.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.32	kJ/mol	Joback Calculated Property
ΔvapH°	45.11	kJ/mol	Relay (1.0) Calculated Property
IE	9.79	eV	Relay (1.0) Calculated Property
log10WS	-2.08		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	[910.00; 952.00]
Inp	933.00		NIST
Inp	929.00		NIST
Inp	930.00		NIST
Inp	937.00		NIST
Inp	912.00		NIST
Inp	910.00		NIST
Inp	929.00		NIST
Inp	928.00		NIST
Inp	951.00		NIST
Inp	943.00		NIST
Inp	924.00		NIST
Inp	949.00		NIST
Inp	952.00		NIST
Inp	946.00		NIST
Inp	946.00		NIST
Inp	929.00		NIST
Inp	949.00		NIST
Inp	924.00		NIST
Inp	912.00		NIST
Inp	928.00		NIST
Inp	933.00		NIST
I	[1140.00; 1167.00]
I	1153.00		NIST
I	1148.00		NIST
I	1145.00		NIST
I	1140.00		NIST
I	Outlier 1167.00		NIST
I	1144.00		NIST
I	1144.00		NIST
I	1144.00		NIST
I	1144.00		NIST
I	Outlier 1167.00		NIST
I	1153.00		NIST
I	1145.00		NIST
I	1140.00		NIST
Tboil	[154.60; 429.00]	K
Tboil	428.95 ± 0.30	K	NIST
Tboil	429.00 ± 0.50	K	NIST
Tboil	154.60 ± 0.30	K	NIST
Tc	609.08 ± 6.00	K	NIST
Tfus	187.45	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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
ΔvapH	44.30	kJ/mol	355.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[320.72; 455.23]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50271e+01
Coefficient B			-3.83415e+03
Coefficient C			-6.05930e+01
Temperature range, min.			320.72
Temperature range, max.			455.23
Pvap	1.33	kPa	320.72	Calculated Property
Pvap	2.97	kPa	335.67	Calculated Property
Pvap	6.09	kPa	350.61	Calculated Property
Pvap	11.64	kPa	365.56	Calculated Property
Pvap	20.95	kPa	380.50	Calculated Property
Pvap	35.76	kPa	395.45	Calculated Property
Pvap	58.33	kPa	410.39	Calculated Property
Pvap	91.40	kPa	425.34	Calculated Property
Pvap	138.25	kPa	440.28	Calculated Property
Pvap	202.65	kPa	455.23	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-methyl-, propyl ester.

Sources

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

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