Chemical Properties of 2-heptyl octanoate (CAS 55193-32-3)

InChI

InChI=1S/C15H30O2/c1-4-6-8-9-11-13-15(16)17-14(3)12-10-7-5-2/h14H,4-13H2,1-3H3

InChI Key

UKPOONOGHLYURR-UHFFFAOYSA-N

Formula

C15H30O2

SMILES

CCCCCCCC(=O)OC(C)CCCCC

Molecular Weight¹

242.40

CAS

55193-32-3

Other Names

• 1-Methylhexyl octanoate

• 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).
• 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	0.7577		Relay (1.0) Calculated Property
ΔfG°	-237.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-692.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.45	kJ/mol	Joback Calculated Property
ΔvapH°	74.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.61	eV	Relay (1.0) Calculated Property
log10WS	-4.82		Relay (1.0) Calculated Property
logPoct/wat	4.859		Crippen Calculated Property
McVol	229.650	ml/mol	McGowan Calculated Property
Pc	1429.38	kPa	Joback Calculated Property
I	[1772.00; 1788.00]
I	1788.00		NIST
I	1772.00		NIST
I	1788.00		NIST
Tboil	525.54	K	Relay (1.0) Calculated Property
Tc	716.29	K	Relay (1.0) Calculated Property
Tfus	234.73	K	Relay (1.0) Calculated Property
Vc	0.888	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[339.71; 801.84]	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			1.29800e+01
Coefficient B			1.37996e+00
Coefficient C			-7.00800e-04
Coefficient D			1.09700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	339.71	J/mol×K	273.00	Calculated Property
Cp,gas	418.33	J/mol×K	353.78	Calculated Property
Cp,gas	489.31	J/mol×K	434.56	Calculated Property
Cp,gas	553.02	J/mol×K	515.33	Calculated Property
Cp,gas	609.80	J/mol×K	596.11	Calculated Property
Cp,gas	659.99	J/mol×K	676.89	Calculated Property
Cp,gas	703.94	J/mol×K	757.67	Calculated Property
Cp,gas	742.00	J/mol×K	838.44	Calculated Property
Cp,gas	774.52	J/mol×K	919.22	Calculated Property
Cp,gas	801.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0059625; 0.0001773]	Pa×s	[286.14; 537.64]	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			-1.26374e+01
Coefficient B			2.15038e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			286.14
Temperature range, max.			537.64
η	0.0059625	Pa×s	286.14	Calculated Property
η	0.0030553	Pa×s	314.08	Calculated Property
η	0.0017463	Pa×s	342.03	Calculated Property
η	0.0010861	Pa×s	369.97	Calculated Property
η	0.0007221	Pa×s	397.92	Calculated Property
η	0.0005065	Pa×s	425.86	Calculated Property
η	0.0003712	Pa×s	453.81	Calculated Property
η	0.0002820	Pa×s	481.75	Calculated Property
η	0.0002208	Pa×s	509.69	Calculated Property
η	0.0001773	Pa×s	537.64	Calculated Property

Similar Compounds

Find more compounds similar to 2-heptyl octanoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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