Chemical Properties of Heptanoic acid, 2-methylpropyl ester (CAS 7779-80-8)

InChI

InChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3

InChI Key

HXJOYVPESRRCDB-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CCCCCCC(=O)OCC(C)C

Molecular Weight¹

186.29

CAS

7779-80-8

Other Names

• Heptanoic acid, isobutyl ester
• Isobutyl heptanoate
• Isobutyl heptylate
• iso-Butyl n-heptanoate

• 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).
• 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_p : 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	0.6267		Relay (1.0) Calculated Property
ΔfH°gas	-601.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.09	kJ/mol	Joback Calculated Property
ΔvapH°	57.61	kJ/mol	Relay (1.0) Calculated Property
IE	9.72	eV	Relay (1.0) Calculated Property
log10WS	-3.50		Relay (1.0) Calculated Property
logPoct/wat	3.156		Crippen Calculated Property
McVol	173.290	ml/mol	McGowan Calculated Property
Pc	1956.14	kPa	Joback Calculated Property
Inp	[1227.00; 1239.00]
Inp	1227.00		NIST
Inp	1239.00		NIST
Inp	1227.00		NIST
Inp	1239.00		NIST
Ip	[1443.00; 1448.00]
Ip	1443.00		NIST
Ip	1448.00		NIST
Ip	1443.00		NIST
Ip	1448.00		NIST
Ip	1448.00		NIST
Ip	1448.00		NIST
Tboil	482.57	K	Relay (1.0) Calculated Property
Tc	660.22	K	Relay (1.0) Calculated Property
Tfus	213.24	K	Relay (1.0) Calculated Property
Vc	0.669	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[254.86; 595.48]	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			1.66160e+01
Coefficient B			9.99960e-01
Coefficient C			-4.83200e-04
Coefficient D			6.21000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	254.86	J/mol×K	273.00	Calculated Property
Cp,gas	312.65	J/mol×K	353.78	Calculated Property
Cp,gas	365.00	J/mol×K	434.56	Calculated Property
Cp,gas	412.10	J/mol×K	515.33	Calculated Property
Cp,gas	454.15	J/mol×K	596.11	Calculated Property
Cp,gas	491.35	J/mol×K	676.89	Calculated Property
Cp,gas	523.88	J/mol×K	757.67	Calculated Property
Cp,gas	551.95	J/mol×K	838.44	Calculated Property
Cp,gas	575.75	J/mol×K	919.22	Calculated Property
Cp,gas	595.48	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0086813; 0.0002291]	Pa×s	[241.06; 476.39]	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			-1.21047e+01
Coefficient B			1.77374e+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.			241.06
Temperature range, max.			476.39
η	0.0086813	Pa×s	241.06	Calculated Property
η	0.0042255	Pa×s	267.21	Calculated Property
η	0.0023384	Pa×s	293.36	Calculated Property
η	0.0014257	Pa×s	319.50	Calculated Property
η	0.0009368	Pa×s	345.65	Calculated Property
η	0.0006530	Pa×s	371.80	Calculated Property
η	0.0004773	Pa×s	397.95	Calculated Property
η	0.0003626	Pa×s	424.09	Calculated Property
η	0.0002844	Pa×s	450.24	Calculated Property
η	0.0002291	Pa×s	476.39	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[361.92; 527.25]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40326e+01
Coefficient B			-3.94496e+03
Coefficient C			-7.49100e+01
Temperature range, min.			361.92
Temperature range, max.			527.25
Pvap	1.33	kPa	361.92	Calculated Property
Pvap	3.05	kPa	380.29	Calculated Property
Pvap	6.34	kPa	398.66	Calculated Property
Pvap	12.20	kPa	417.03	Calculated Property
Pvap	21.96	kPa	435.40	Calculated Property
Pvap	37.33	kPa	453.77	Calculated Property
Pvap	60.43	kPa	472.14	Calculated Property
Pvap	93.73	kPa	490.51	Calculated Property
Pvap	140.08	kPa	508.88	Calculated Property
Pvap	202.63	kPa	527.25	Calculated Property

Similar Compounds

Find more compounds similar to Heptanoic acid, 2-methylpropyl 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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