Chemical Properties of Propanoic acid, 2-methyl-, hexyl ester (CAS 2349-07-7)

InChI

InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3

InChI Key

CYHBDKTZDLSRMY-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CCCCCCOC(=O)C(C)C

Molecular Weight¹

172.26

CAS

2349-07-7

Other Names

• 1-Hexyl isobutyrate
• Hexyl 2-methylpropanoate
• Hexyl 2-methylpropionate
• Hexyl isobutanoate
• Hexyl isobutyrate
• Isobutyric acid, hexyl ester
• NSC 46108
• n-Hexyl isobutanoate
• n-Hexyl isobutyrate

• 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).
• 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
ΔfG°	-203.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-499.81	kJ/mol	Joback Calculated Property
ΔfusH°	20.92	kJ/mol	Joback Calculated Property
ΔvapH°	46.62	kJ/mol	Joback Calculated Property
log10WS	-2.63		Crippen Calculated Property
logPoct/wat	2.766		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2216.62	kPa	Joback Calculated Property
Inp	[1092.00; 1175.00]
Inp	1117.00		NIST
Inp	1137.00		NIST
Inp	1138.00		NIST
Inp	1137.00		NIST
Inp	1137.00		NIST
Inp	Outlier 1175.00		NIST
Inp	1117.00		NIST
Inp	1132.00		NIST
Inp	1150.00		NIST
Inp	1150.00		NIST
Inp	1156.00		NIST
Inp	1151.00		NIST
Inp	1134.00		NIST
Inp	1145.20		NIST
Inp	1148.50		NIST
Inp	1132.00		NIST
Inp	1131.00		NIST
Inp	1105.00		NIST
Inp	1151.00		NIST
Inp	1127.00		NIST
Inp	1150.00		NIST
Inp	1149.00		NIST
Inp	1152.00		NIST
Inp	Outlier 1092.00		NIST
Inp	1130.00		NIST
Inp	1150.00		NIST
Inp	1147.00		NIST
Inp	Outlier 1092.00		NIST
Inp	1135.00		NIST
Inp	1135.00		NIST
Inp	1134.00		NIST
Inp	1135.00		NIST
Inp	1126.00		NIST
Inp	1152.00		NIST
Inp	1127.00		NIST
Inp	1117.00		NIST
Inp	1135.00		NIST
Inp	1126.00		NIST
Inp	1117.00		NIST
Inp	1145.20		NIST
Inp	1132.00		NIST
Inp	1134.00		NIST
I	[1331.00; 1353.00]
I	1339.00		NIST
I	1335.00		NIST
I	1337.00		NIST
I	1350.00		NIST
I	1353.00		NIST
I	1342.00		NIST
I	1345.00		NIST
I	1333.00		NIST
I	1336.00		NIST
I	1339.00		NIST
I	1336.00		NIST
I	1339.00		NIST
I	1331.00		NIST
I	1333.00		NIST
I	1353.00		NIST
I	1350.00		NIST
I	1335.00		NIST
I	1331.00		NIST
Tboil	472.00 ± 3.00	K	NIST
Tc	679.81	K	Joback Calculated Property
Tfus	259.62	K	Joback Calculated Property
Vc	0.614	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[368.31; 447.14]	J/mol×K	[504.05; 679.81]
Cp,gas	368.31	J/mol×K	504.05	Joback Calculated Property
Cp,gas	382.82	J/mol×K	533.34	Joback Calculated Property
Cp,gas	396.77	J/mol×K	562.64	Joback Calculated Property
Cp,gas	410.17	J/mol×K	591.93	Joback Calculated Property
Cp,gas	423.03	J/mol×K	621.22	Joback Calculated Property
Cp,gas	435.35	J/mol×K	650.52	Joback Calculated Property
Cp,gas	447.14	J/mol×K	679.81	Joback Calculated Property
η	[0.0002109; 0.0046674]	Pa×s	[259.62; 504.05]
η	0.0046674	Pa×s	259.62	Joback Calculated Property
η	0.0019627	Pa×s	300.36	Joback Calculated Property
η	0.0010151	Pa×s	341.10	Joback Calculated Property
η	0.0006043	Pa×s	381.84	Joback Calculated Property
η	0.0003976	Pa×s	422.57	Joback Calculated Property
η	0.0002816	Pa×s	463.31	Joback Calculated Property
η	0.0002109	Pa×s	504.05	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[354.92; 505.38]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47536e+01
Coefficient B			-4.09086e+03
Coefficient C			-7.21300e+01
Temperature range, min.			354.92
Temperature range, max.			505.38
Pvap	1.33	kPa	354.92	Calculated Property
Pvap	2.99	kPa	371.64	Calculated Property
Pvap	6.15	kPa	388.36	Calculated Property
Pvap	11.78	kPa	405.07	Calculated Property
Pvap	21.20	kPa	421.79	Calculated Property
Pvap	36.16	kPa	438.51	Calculated Property
Pvap	58.86	kPa	455.23	Calculated Property
Pvap	92.00	kPa	471.94	Calculated Property
Pvap	138.71	kPa	488.66	Calculated Property
Pvap	202.63	kPa	505.38	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-methyl-, hexyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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