Chemical Properties of Benzene-hexa-n-hexanoate (CAS 65201-69-6)

InChI

InChI=1S/C42H66O12/c1-7-13-19-25-31(43)49-37-38(50-32(44)26-20-14-8-2)40(52-34(46)28-22-16-10-4)42(54-36(48)30-24-18-12-6)41(53-35(47)29-23-17-11-5)39(37)51-33(45)27-21-15-9-3/h7-30H2,1-6H3

InChI Key

GUERWKLSTJCDLZ-UHFFFAOYSA-N

Formula

C42H66O12

SMILES

CCCCCC(=O)Oc1c(OC(=O)CCCCC)c(OC(=O)CCCCC)c(OC(=O)CCCCC)c(OC(=O)CCCCC)c1OC(=O)CCCCC

Molecular Weight¹

762.97

CAS

65201-69-6

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fusH : Enthalpy of fusion at a given temperature (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).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	2.0536		Relay (1.0) Calculated Property
ΔfG°	-1036.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-2394.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	113.35	kJ/mol	Joback Calculated Property
ΔvapH°	161.67	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-9.34		Relay (1.0) Calculated Property
logPoct/wat	10.601		Crippen Calculated Property
McVol	623.520	ml/mol	McGowan Calculated Property
Pc	449.25	kPa	Joback Calculated Property
S°solid,1 bar	1380.00	J/mol×K	NIST
Tboil	804.12	K	Relay (1.0) Calculated Property
Tc	1014.12	K	Relay (1.0) Calculated Property
Tfus	362.95	K	Relay (1.0) Calculated Property
Ttriple	[368.74; 368.74]	K
Ttriple	368.74 ± 0.02	K	NIST
Ttriple	368.74 ± 0.01	K	NIST
Vc	2.357	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[-312.40; 2070.15]	J/mol×K	[1669.68; 2803.24]
Cp,gas	2070.15	J/mol×K	1669.68	Joback Calculated Property
Cp,gas	1876.02	J/mol×K	1858.61	Joback Calculated Property
Cp,gas	1600.35	J/mol×K	2047.53	Joback Calculated Property
Cp,gas	1243.41	J/mol×K	2236.46	Joback Calculated Property
Cp,gas	805.46	J/mol×K	2425.39	Joback Calculated Property
Cp,gas	286.77	J/mol×K	2614.32	Joback Calculated Property
Cp,gas	-312.40	J/mol×K	2803.24	Joback Calculated Property
Cp,solid	[1294.90; 1300.00]	J/mol×K	[298.15; 300.00]
Cp,solid	1294.90	J/mol×K	298.15	NIST
Cp,solid	1300.00	J/mol×K	300.00	NIST
η	[0.0000004; 0.0000027]	Pa×s	[1085.08; 1669.68]
η	0.0000027	Pa×s	1085.08	Joback Calculated Property
η	0.0000017	Pa×s	1182.51	Joback Calculated Property
η	0.0000011	Pa×s	1279.95	Joback Calculated Property
η	0.0000008	Pa×s	1377.38	Joback Calculated Property
η	0.0000006	Pa×s	1474.81	Joback Calculated Property
η	0.0000004	Pa×s	1572.25	Joback Calculated Property
η	0.0000004	Pa×s	1669.68	Joback Calculated Property
ΔfusH	33.50	kJ/mol	203.00	NIST

Similar Compounds

Find more compounds similar to Benzene-hexa-n-hexanoate.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.