Chemical Properties of Heptanoic acid, propyl ester (CAS 7778-87-2)

InChI

InChI=1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3

InChI Key

UWZVPQKWYFZLLW-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CCCCCCC(=O)OCCC

Molecular Weight¹

172.26

CAS

7778-87-2

Other Names

• Propyl heptanoate
• n-Propyl heptanoate
• n-Propyl 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 : 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	0.6174		Relay (1.0) Calculated Property
ΔfH°gas	-570.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.03	kJ/mol	Joback Calculated Property
ΔvapH°	56.42	kJ/mol	Relay (1.0) Calculated Property
IE	9.67	eV	Relay (1.0) Calculated Property
log10WS	-3.17		Relay (1.0) Calculated Property
logPoct/wat	2.910		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2117.78	kPa	Joback Calculated Property
Inp	[1169.00; 1177.00]
Inp	1174.00		NIST
Inp	1169.00		NIST
Inp	1177.00		NIST
Inp	1177.00		NIST
Inp	1174.00		NIST
Inp	1169.00		NIST
I	[1398.00; 1434.00]
I	1425.00		NIST
I	1398.00		NIST
I	1434.00		NIST
I	1398.00		NIST
Tboil	[479.60; 481.09]	K
Tboil	481.09 ± 0.30	K	NIST
Tboil	479.60 ± 2.00	K	NIST
Tc	656.14	K	Relay (1.0) Calculated Property
Tfus	[208.40; 209.70]	K
Tfus	209.70 ± 0.80	K	NIST
Tfus	208.40 ± 0.50	K	NIST
Vc	0.621	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	[233.96; 543.35]	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			1.92070e+01
Coefficient B			8.99040e-01
Coefficient C			-4.25600e-04
Coefficient D			5.07000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	233.96	J/mol×K	273.00	Calculated Property
Cp,gas	286.24	J/mol×K	353.78	Calculated Property
Cp,gas	333.68	J/mol×K	434.56	Calculated Property
Cp,gas	376.42	J/mol×K	515.33	Calculated Property
Cp,gas	414.64	J/mol×K	596.11	Calculated Property
Cp,gas	448.48	J/mol×K	676.89	Calculated Property
Cp,gas	478.11	J/mol×K	757.67	Calculated Property
Cp,gas	503.69	J/mol×K	838.44	Calculated Property
Cp,gas	525.38	J/mol×K	919.22	Calculated Property
Cp,gas	543.35	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0183796; 0.0002549]	Pa×s	[209.05; 459.21]	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			-1.18499e+01
Coefficient B			1.64176e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			209.05
Temperature range, max.			459.21
η	0.0183796	Pa×s	209.05	Calculated Property
η	0.0073125	Pa×s	236.85	Calculated Property
η	0.0035308	Pa×s	264.64	Calculated Property
η	0.0019579	Pa×s	292.44	Calculated Property
η	0.0012027	Pa×s	320.23	Calculated Property
η	0.0007986	Pa×s	348.03	Calculated Property
η	0.0005634	Pa×s	375.82	Calculated Property
η	0.0004170	Pa×s	403.62	Calculated Property
η	0.0003209	Pa×s	431.41	Calculated Property
η	0.0002549	Pa×s	459.21	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[361.92; 510.00]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50485e+01
Coefficient B			-4.23654e+03
Coefficient C			-7.49100e+01
Temperature range, min.			361.92
Temperature range, max.			510.00
Pvap	1.33	kPa	361.92	Calculated Property
Pvap	2.97	kPa	378.37	Calculated Property
Pvap	6.09	kPa	394.83	Calculated Property
Pvap	11.63	kPa	411.28	Calculated Property
Pvap	20.93	kPa	427.73	Calculated Property
Pvap	35.73	kPa	444.19	Calculated Property
Pvap	58.29	kPa	460.64	Calculated Property
Pvap	91.35	kPa	477.09	Calculated Property
Pvap	138.20	kPa	493.55	Calculated Property
Pvap	202.63	kPa	510.00	Calculated Property

Similar Compounds

Find more compounds similar to Heptanoic acid, propyl 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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