Chemical Properties of n-Capric acid isopropyl ester (CAS 2311-59-3)

InChI

InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3

InChI Key

PKPPDYGHKDIKBH-UHFFFAOYSA-N

Formula

C13H26O2

SMILES

CCCCCCCCCC(=O)OC(C)C

Molecular Weight¹

214.34

CAS

2311-59-3

Other Names

• Decanoic acid, 1-methylethyl ester
• Isopropyl decanoate

• 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	0.6909		Relay (1.0) Calculated Property
ΔfH°gas	-650.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.27	kJ/mol	Joback Calculated Property
ΔvapH°	67.97	kJ/mol	Relay (1.0) Calculated Property
IE	9.66	eV	Relay (1.0) Calculated Property
log10WS	-4.42		Relay (1.0) Calculated Property
logPoct/wat	4.079		Crippen Calculated Property
McVol	201.470	ml/mol	McGowan Calculated Property
Pc	1661.90	kPa	Joback Calculated Property
Inp	[1417.00; 1417.00]
Inp	1417.00		NIST
Inp	1417.00		NIST
I	[1615.00; 1615.00]
I	1615.00		NIST
I	1615.00		NIST
Tboil	487.31	K	Relay (1.0) Calculated Property
Tc	681.92	K	Relay (1.0) Calculated Property
Tfus	246.84	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[297.28; 698.66]	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			1.47980e+01
Coefficient B			1.18996e+00
Coefficient C			-5.92000e-04
Coefficient D			8.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	297.28	J/mol×K	273.00	Calculated Property
Cp,gas	365.49	J/mol×K	353.78	Calculated Property
Cp,gas	427.16	J/mol×K	434.56	Calculated Property
Cp,gas	482.56	J/mol×K	515.33	Calculated Property
Cp,gas	531.98	J/mol×K	596.11	Calculated Property
Cp,gas	575.67	J/mol×K	676.89	Calculated Property
Cp,gas	613.91	J/mol×K	757.67	Calculated Property
Cp,gas	646.97	J/mol×K	838.44	Calculated Property
Cp,gas	675.13	J/mol×K	919.22	Calculated Property
Cp,gas	698.66	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0073059; 0.0002054]	Pa×s	[263.60; 506.75]	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			-1.23624e+01
Coefficient B			1.96206e+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.			263.60
Temperature range, max.			506.75
η	0.0073059	Pa×s	263.60	Calculated Property
η	0.0036573	Pa×s	290.62	Calculated Property
η	0.0020596	Pa×s	317.63	Calculated Property
η	0.0012691	Pa×s	344.65	Calculated Property
η	0.0008390	Pa×s	371.67	Calculated Property
η	0.0005867	Pa×s	398.68	Calculated Property
η	0.0004293	Pa×s	425.70	Calculated Property
η	0.0003261	Pa×s	452.71	Calculated Property
η	0.0002555	Pa×s	479.73	Calculated Property
η	0.0002054	Pa×s	506.75	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[397.32; 559.39]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49350e+01
Coefficient B			-4.54737e+03
Coefficient C			-8.68640e+01
Temperature range, min.			397.32
Temperature range, max.			559.39
Pvap	1.33	kPa	397.32	Calculated Property
Pvap	2.98	kPa	415.33	Calculated Property
Pvap	6.11	kPa	433.34	Calculated Property
Pvap	11.69	kPa	451.34	Calculated Property
Pvap	21.03	kPa	469.35	Calculated Property
Pvap	35.90	kPa	487.36	Calculated Property
Pvap	58.51	kPa	505.37	Calculated Property
Pvap	91.60	kPa	523.37	Calculated Property
Pvap	138.40	kPa	541.38	Calculated Property
Pvap	202.64	kPa	559.39	Calculated Property

Similar Compounds

Find more compounds similar to n-Capric acid isopropyl 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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