Chemical Properties of (E)-(1R,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 3-(benzo[d][1,3]dioxol-5-yl)acrylate (CAS 400771-30-4)

InChI

InChI=1S/C20H24O4/c1-19(2)14-8-9-20(19,3)17(11-14)24-18(21)7-5-13-4-6-15-16(10-13)23-12-22-15/h4-7,10,14,17H,8-9,11-12H2,1-3H3/b7-5+

InChI Key

PYUDOIXLMHGZJD-FNORWQNLSA-N

Formula

C20H24O4

SMILES

CC1(C)C2CCC1(C)C(OC(=O)C=Cc1ccc3c(c1)OCO3)C2

Molecular Weight¹

328.40

CAS

400771-30-4

• 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	0.6753		Relay (1.0) Calculated Property
ΔfG°	36.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-549.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.55	kJ/mol	Joback Calculated Property
ΔvapH°	102.17	kJ/mol	Relay (1.0) Calculated Property
IE	7.98	eV	Relay (1.0) Calculated Property
log10WS	-5.25		Relay (1.0) Calculated Property
logPoct/wat	4.187		Crippen Calculated Property
McVol	251.200	ml/mol	McGowan Calculated Property
Pc	1915.26	kPa	Joback Calculated Property
Inp	[2652.90; 2652.90]
Inp	2652.90		NIST
Inp	2652.90		NIST
Tboil	648.04	K	Relay (1.0) Calculated Property
Tc	945.92	K	Relay (1.0) Calculated Property
Tfus	413.89	K	Relay (1.0) Calculated Property
Vc	0.921	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[818.92; 966.73]	J/mol×K	[848.29; 1091.85]
Cp,gas	818.92	J/mol×K	848.29	Joback Calculated Property
Cp,gas	840.83	J/mol×K	888.88	Joback Calculated Property
Cp,gas	863.30	J/mol×K	929.48	Joback Calculated Property
Cp,gas	886.72	J/mol×K	970.07	Joback Calculated Property
Cp,gas	911.49	J/mol×K	1010.67	Joback Calculated Property
Cp,gas	938.03	J/mol×K	1051.26	Joback Calculated Property
Cp,gas	966.73	J/mol×K	1091.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-(1R,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 3-(benzo[d][1,3]dioxol-5-yl)acrylate.

Sources

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

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