Chemical Properties of Isopentyl hexanoate (CAS 2198-61-0)

InChI

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

InChI Key

XVSZRAWFCDHCBP-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CCCCCC(=O)OCCC(C)C

Molecular Weight¹

186.29

CAS

2198-61-0

Other Names

• 3-Methylbutyl hexanoate
• Caproic acid isopentyl ester
• Hexanoic acid, 3-methylbutyl ester
• Hexanoic acid, isopentyl ester
• Isoamyl caproate
• Isoamyl hexanoate
• Isopentyl caproate
• Isopentyl-n-hexanoate
• iso-Amyl n-hexanoate

• 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).
• 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	0.6168		Relay (1.0) Calculated Property
ΔfG°	-271.07	kJ/mol	Joback Calculated Property
ΔfH°gas	-600.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.09	kJ/mol	Joback Calculated Property
ΔvapH°	58.05	kJ/mol	Relay (1.0) Calculated Property
IE	9.66	eV	Relay (1.0) Calculated Property
log10WS	-3.43		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; 1262.00]
Inp	Outlier 1227.00		NIST
Inp	1252.00		NIST
Inp	1238.00		NIST
Inp	1233.00		NIST
Inp	1236.00		NIST
Inp	1258.00		NIST
Inp	1244.00		NIST
Inp	1250.00		NIST
Inp	1253.00		NIST
Inp	1238.00		NIST
Inp	1238.00		NIST
Inp	1240.00		NIST
Inp	1250.90		NIST
Inp	1242.00		NIST
Inp	1242.00		NIST
Inp	1254.00		NIST
Inp	1253.00		NIST
Inp	1238.00		NIST
Inp	1254.00		NIST
Inp	1249.00		NIST
Inp	1229.00		NIST
Inp	1251.00		NIST
Inp	1260.00		NIST
Inp	1262.00		NIST
Inp	1249.00		NIST
Inp	1254.00		NIST
Inp	1254.00		NIST
Inp	1232.00		NIST
Inp	1234.00		NIST
Inp	1232.00		NIST
Inp	1234.00		NIST
Inp	1234.00		NIST
Inp	1250.00		NIST
Inp	1253.00		NIST
Inp	1255.00		NIST
Inp	1254.00		NIST
Inp	1252.00		NIST
Inp	1254.00		NIST
Inp	1258.00		NIST
Inp	1238.00		NIST
Inp	1252.00		NIST
Inp	1233.00		NIST
Inp	1250.00		NIST
Inp	1238.00		NIST
Inp	1247.00		NIST
Inp	1243.00		NIST
Inp	1238.00		NIST
Inp	1252.00		NIST
Inp	1253.00		NIST
Inp	1251.00		NIST
Inp	1254.00		NIST
Inp	1234.00		NIST
Inp	1250.00		NIST
I	[1429.00; 1503.00]
I	1453.00		NIST
I	1464.00		NIST
I	1469.00		NIST
I	1453.00		NIST
I	1452.00		NIST
I	1447.00		NIST
I	1447.00		NIST
I	1447.00		NIST
I	1450.00		NIST
I	Outlier 1503.00		NIST
I	1458.00		NIST
I	1450.00		NIST
I	1429.00		NIST
I	1460.00		NIST
I	1430.00		NIST
I	1456.00		NIST
I	1456.00		NIST
I	1467.00		NIST
I	1450.00		NIST
I	1450.00		NIST
I	1450.00		NIST
I	1437.00		NIST
I	1451.00		NIST
I	1468.00		NIST
I	1451.00		NIST
I	1440.00		NIST
I	1445.00		NIST
I	1451.00		NIST
Tboil	480.57	K	Relay (1.0) Calculated Property
Tc	661.03	K	Relay (1.0) Calculated Property
Tfus	200.89	K	Relay (1.0) Calculated Property
Vc	0.662	m3/kmol	Relay (1.0) Calculated Property

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
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; 202.65]	kPa	[375.92; 522.17]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54845e+01
Coefficient B			-4.50048e+03
Coefficient C			-7.97750e+01
Temperature range, min.			375.92
Temperature range, max.			522.17
Pvap	1.33	kPa	375.92	Calculated Property
Pvap	2.94	kPa	392.17	Calculated Property
Pvap	5.99	kPa	408.42	Calculated Property
Pvap	11.42	kPa	424.67	Calculated Property
Pvap	20.55	kPa	440.92	Calculated Property
Pvap	35.14	kPa	457.17	Calculated Property
Pvap	57.49	kPa	473.42	Calculated Property
Pvap	90.46	kPa	489.67	Calculated Property
Pvap	137.49	kPa	505.92	Calculated Property
Pvap	202.65	kPa	522.17	Calculated Property

Similar Compounds

Find more compounds similar to Isopentyl hexanoate.

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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