Chemical Properties of Propanoic acid, heptyl ester (CAS 2216-81-1)

InChI

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

InChI Key

BGYICJVBGZQOCY-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CCCCCCCOC(=O)CC

Molecular Weight¹

172.26

CAS

2216-81-1

Other Names

• ENT 21504
• Heptyl propanoate
• Heptyl propionate
• Propionic acid, heptyl ester
• n-Heptyl propionate

• 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	0.6158		Relay (1.0) Calculated Property
ΔfG°	-277.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-566.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.03	kJ/mol	Joback Calculated Property
ΔvapH°	56.85	kJ/mol	Relay (1.0) Calculated Property
IE	9.64	eV	Relay (1.0) Calculated Property
log10WS	-3.09		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	[1162.00; 1202.00]
Inp	1180.06		NIST
Inp	1201.11		NIST
Inp	1181.00		NIST
Inp	1178.00		NIST
Inp	1174.00		NIST
Inp	1170.00		NIST
Inp	1169.00		NIST
Inp	1176.00		NIST
Inp	1162.00		NIST
Inp	1202.00		NIST
Inp	1186.00		NIST
Inp	1184.00		NIST
Inp	1182.00		NIST
Inp	1192.00		NIST
Inp	1188.00		NIST
Inp	1184.00		NIST
Inp	1184.00		NIST
I	[1427.00; 1467.00]
I	1445.00		NIST
I	Outlier 1427.00		NIST
I	1460.00		NIST
I	1467.00		NIST
I	1444.00		NIST
I	1461.00		NIST
I	1438.00		NIST
I	1445.70		NIST
I	1446.66		NIST
I	1447.76		NIST
I	1444.07		NIST
I	1455.00		NIST
I	1455.00		NIST
I	1445.00		NIST
I	1461.00		NIST
I	1444.07		NIST
Tboil	[481.20; 483.19]	K
Tboil	483.19 ± 0.30	K	NIST
Tboil	481.20 ± 2.00	K	NIST
Tc	657.37	K	Relay (1.0) Calculated Property
Tfus	222.30 ± 0.50	K	NIST
Vc	0.622	m3/kmol	Relay (1.0) Calculated Property

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	[0.0115091; 0.0002549]	Pa×s	[222.30; 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.			222.30
Temperature range, max.			459.21
η	0.0115091	Pa×s	222.30	Calculated Property
η	0.0052657	Pa×s	248.62	Calculated Property
η	0.0027983	Pa×s	274.95	Calculated Property
η	0.0016608	Pa×s	301.27	Calculated Property
η	0.0010719	Pa×s	327.59	Calculated Property
η	0.0007383	Pa×s	353.92	Calculated Property
η	0.0005355	Pa×s	380.24	Calculated Property
η	0.0004049	Pa×s	406.56	Calculated Property
η	0.0003168	Pa×s	432.89	Calculated Property
η	0.0002549	Pa×s	459.21	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[364.42; 511.90]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51545e+01
Coefficient B			-4.29586e+03
Coefficient C			-7.54660e+01
Temperature range, min.			364.42
Temperature range, max.			511.90
Pvap	1.33	kPa	364.42	Calculated Property
Pvap	2.96	kPa	380.81	Calculated Property
Pvap	6.06	kPa	397.19	Calculated Property
Pvap	11.58	kPa	413.58	Calculated Property
Pvap	20.83	kPa	429.97	Calculated Property
Pvap	35.58	kPa	446.35	Calculated Property
Pvap	58.09	kPa	462.74	Calculated Property
Pvap	91.13	kPa	479.13	Calculated Property
Pvap	138.03	kPa	495.51	Calculated Property
Pvap	202.64	kPa	511.90	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, heptyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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