Chemical Properties of Dehydroabietol benzoate (CAS 121974-96-7)

InChI

InChI=1S/C27H34O2/c1-19(2)21-11-13-23-22(17-21)12-14-24-26(3,15-8-16-27(23,24)4)18-29-25(28)20-9-6-5-7-10-20/h5-7,9-11,13,17,19,24H,8,12,14-16,18H2,1-4H3

InChI Key

XIPLYJCTZZOWRG-UHFFFAOYSA-N

Formula

C27H34O2

SMILES

CC(C)c1ccc2c(c1)CCC1C(C)(COC(=O)c3ccccc3)CCCC21C

Molecular Weight¹

390.56

CAS

121974-96-7

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_np : Non-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	0.7455		Relay (1.0) Calculated Property
ΔfG°	224.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-342.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.80	kJ/mol	Joback Calculated Property
ΔvapH°	127.66	kJ/mol	Relay (1.0) Calculated Property
IE	8.06	eV	Relay (1.0) Calculated Property
log10WS	-7.09		Relay (1.0) Calculated Property
logPoct/wat	6.677		Crippen Calculated Property
McVol	329.490	ml/mol	McGowan Calculated Property
Pc	1315.61	kPa	Joback Calculated Property
Inp	[3078.60; 3078.60]
Inp	3078.60		NIST
Inp	3078.60		NIST
Tboil	708.71	K	Relay (1.0) Calculated Property
Tc	1001.15	K	Relay (1.0) Calculated Property
Tfus	369.42	K	Relay (1.0) Calculated Property
Vc	1.179	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1143.66; 1340.84]	J/mol×K	[974.16; 1223.09]
Cp,gas	1143.66	J/mol×K	974.16	Joback Calculated Property
Cp,gas	1172.56	J/mol×K	1015.65	Joback Calculated Property
Cp,gas	1202.51	J/mol×K	1057.14	Joback Calculated Property
Cp,gas	1233.90	J/mol×K	1098.63	Joback Calculated Property
Cp,gas	1267.15	J/mol×K	1140.12	Joback Calculated Property
Cp,gas	1302.66	J/mol×K	1181.61	Joback Calculated Property
Cp,gas	1340.84	J/mol×K	1223.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dehydroabietol benzoate.

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.