Chemical Properties of 3-Cyclohexene-1-carboxaldehyde

InChI

InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2

InChI Key

DCFDVJPDXYGCOK-UHFFFAOYSA-N

Formula

C7H10O

SMILES

O=CC1CC=CCC1

Molecular Weight¹

110.16

Other Names

• 1,2,3,6-Tetrahydrobenzaldehyde
• 1,2,3,6-Tetrahydrobenzaldehyde(1,2,5,6)
• 1,2,5,6-Tetrahydrobenzaldehyde
• 1-Cyclohexene-4-carboxaldehyde
• 1-Formyl-3-cyclohexene
• 3-Cyclohexen-1-aldehyde
• 4-Cyclohexene-1-carboxaldehyde
• 4-Formylcyclohexene
• Cyclohexene-4-carboxaldehyde
• NSC 16241
• UN 2498
• cyclohex-3-ene-1-carbaldehyde

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-100.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.23	kJ/mol	Joback Calculated Property
ΔvapH°	48.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.05	eV	Relay (1.0) Calculated Property
logPoct/wat	1.542		Crippen Calculated Property
McVol	95.900	ml/mol	McGowan Calculated Property
Ip	1490.00		NIST
Tboil	[437.00; 438.15]	K
Tboil	437.20	K	NIST
Tboil	438.15	K	NIST
Tboil	437.00 ± 3.00	K	NIST
Tfus	[177.10; 275.15]	K
Tfus	275.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	177.10 ± 1.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[114.30; 325.02]	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			-4.99000e+01
Coefficient B			7.09400e-01
Coefficient C			-4.18280e-04
Coefficient D			8.38000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	114.30	J/mol×K	273.00	Calculated Property
Cp,gas	152.43	J/mol×K	353.78	Calculated Property
Cp,gas	186.26	J/mol×K	434.56	Calculated Property
Cp,gas	216.06	J/mol×K	515.33	Calculated Property
Cp,gas	242.10	J/mol×K	596.11	Calculated Property
Cp,gas	264.63	J/mol×K	676.89	Calculated Property
Cp,gas	283.92	J/mol×K	757.67	Calculated Property
Cp,gas	300.24	J/mol×K	838.44	Calculated Property
Cp,gas	313.85	J/mol×K	919.22	Calculated Property
Cp,gas	325.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0041096; 0.0003034]	Pa×s	[226.12; 447.72]	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			-1.07601e+01
Coefficient B			1.19070e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			226.12
Temperature range, max.			447.72
η	0.0041096	Pa×s	226.12	Calculated Property
η	0.0024505	Pa×s	250.75	Calculated Property
η	0.0016027	Pa×s	275.37	Calculated Property
η	0.0011239	Pa×s	299.99	Calculated Property
η	0.0008317	Pa×s	324.61	Calculated Property
η	0.0006422	Pa×s	349.23	Calculated Property
η	0.0005130	Pa×s	373.85	Calculated Property
η	0.0004214	Pa×s	398.48	Calculated Property
η	0.0003541	Pa×s	423.10	Calculated Property
η	0.0003034	Pa×s	447.72	Calculated Property

Similar Compounds

Find more compounds similar to 3-Cyclohexene-1-carboxaldehyde.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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