Chemical Properties of Formic acid, heptyl ester (CAS 112-23-2)

InChI

InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3

InChI Key

XEAMDSXSXYAICO-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCCCCCCOC=O

Molecular Weight¹

144.21

CAS

112-23-2

Other Names

• Heptanol, formate
• Heptyl alcohol, formate
• Heptyl formate
• formic acid heptyl ester
• heptyl alcohol formate
• heptyl methanoate
• methanoic acid, heptyl ester
• n-Heptyl formate
• n-Heptyl methanoate

• 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	0.5623		Relay (1.0) Calculated Property
ΔfG°	-188.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-474.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.95	kJ/mol	Joback Calculated Property
ΔvapH°	52.34	kJ/mol	Relay (1.0) Calculated Property
IE	10.13	eV	Relay (1.0) Calculated Property
log10WS	-2.92		Relay (1.0) Calculated Property
logPoct/wat	2.130		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2687.42	kPa	Joback Calculated Property
Inp	[1012.00; 1039.00]
Inp	1039.00		NIST
Inp	1012.00		NIST
Inp	1039.00		NIST
I	1357.00		NIST
Tboil	[449.90; 471.00]	K
Tboil	451.27	K	KDB
Tboil	471.00 ± 3.00	K	NIST
Tboil	451.27 ± 0.30	K	NIST
Tboil	449.90 ± 1.50	K	NIST
Tc	620.94	K	Relay (1.0) Calculated Property
Tfus	231.69	K	Relay (1.0) Calculated Property
Vc	0.499	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[280.88; 346.18]	J/mol×K	[453.52; 624.14]
Cp,gas	280.88	J/mol×K	453.52	Joback Calculated Property
Cp,gas	292.78	J/mol×K	481.96	Joback Calculated Property
Cp,gas	304.27	J/mol×K	510.39	Joback Calculated Property
Cp,gas	315.35	J/mol×K	538.83	Joback Calculated Property
Cp,gas	326.02	J/mol×K	567.27	Joback Calculated Property
Cp,gas	336.30	J/mol×K	595.71	Joback Calculated Property
Cp,gas	346.18	J/mol×K	624.14	Joback Calculated Property
η	[0.0002738; 0.0037096]	Pa×s	[244.15; 453.52]
η	0.0037096	Pa×s	244.15	Joback Calculated Property
η	0.0018311	Pa×s	279.05	Joback Calculated Property
η	0.0010574	Pa×s	313.94	Joback Calculated Property
η	0.0006815	Pa×s	348.83	Joback Calculated Property
η	0.0004758	Pa×s	383.73	Joback Calculated Property
η	0.0003527	Pa×s	418.62	Joback Calculated Property
η	0.0002738	Pa×s	453.52	Joback Calculated Property
Pvap	[0.02; 0.44]	kPa	[276.10; 316.40]
Pvap	0.02	kPa	276.10	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.02	kPa	277.60	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.03	kPa	278.60	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.03	kPa	280.40	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.04	kPa	283.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.06	kPa	288.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.09	kPa	293.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.09	kPa	293.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.09	kPa	293.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.13	kPa	298.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.13	kPa	298.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.18	kPa	303.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.26	kPa	308.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.32	kPa	311.00	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.35	kPa	313.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.44	kPa	316.40	Vapour pressures and enthalpies of vaporization of aliphatic esters

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[341.12; 477.66]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.54237e+01
Coefficient B			-4.15982e+03
Coefficient C			-6.62920e+01
Temperature range, min.			341.12
Temperature range, max.			477.66
Pvap	1.33	kPa	341.12	Calculated Property
Pvap	2.94	kPa	356.29	Calculated Property
Pvap	6.00	kPa	371.46	Calculated Property
Pvap	11.45	kPa	386.63	Calculated Property
Pvap	20.60	kPa	401.80	Calculated Property
Pvap	35.22	kPa	416.98	Calculated Property
Pvap	57.60	kPa	432.15	Calculated Property
Pvap	90.58	kPa	447.32	Calculated Property
Pvap	137.59	kPa	462.49	Calculated Property
Pvap	202.65	kPa	477.66	Calculated Property

Similar Compounds

Find more compounds similar to Formic acid, heptyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapour pressures and enthalpies of vaporization of aliphatic esters
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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